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_52.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 = 52 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: 52 5200
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main_MD> Size of nv and nvoiz: 52 5200
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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 = 52
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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> -1.1614920536167972E-002 -0.13466616550870961 -0.12119873146344090 initial drift of cluster / NP1 for coalescence
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init> 0.36917902247406176 0.35933513316274290 0.32666721903150892 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8315092136919719E-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) -3.11629 -0.80241 -3.36210
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force_rgl> df(natom) 0.36008 -2.01508 -0.36095
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preparo> THERMALIZATION PROCESS AT 292.57249899936710
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -128.64595914546783 2.3311758544782659 -130.97713499994609 3.8256341255999316E-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= 316.00000000000000
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main_MD> interactions number 1 at Temperature= 316.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.01165 -4.02746 -3.92203
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force_rgl> df(natom) -0.07956 0.35281 -0.26396
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5.0000 -131.62801 -129.66544 1.96258 1.74624 -129.07198 338.15366
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10.0000 -131.49218 -129.24354 2.24864 1.73705 -129.20006 332.65573
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15.0000 -131.59047 -129.12779 2.46269 1.73433 -129.23793 330.31541
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20.0000 -131.61240 -129.69850 1.91391 1.74564 -129.08033 342.33440
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25.0000 -131.64013 -130.02814 1.61199 1.69349 -129.80692 289.04697
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30.0000 -132.01243 -130.00054 2.01188 1.66911 -130.14663 264.20917
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35.0000 -132.00819 -129.95601 2.05218 1.69364 -129.80482 289.07008
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40.0000 -131.56420 -129.29908 2.26512 1.71612 -129.49163 309.96056
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45.0000 -131.73753 -129.50848 2.22904 1.71734 -129.47469 311.34254
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50.0000 -131.42626 -129.07730 2.34896 1.72673 -129.34387 326.68627
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55.0000 -131.69716 -129.59751 2.09965 1.72212 -129.40809 316.28348
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60.0000 -131.75894 -129.34942 2.40952 1.68236 -129.96195 276.61934
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65.0000 -131.31863 -128.83586 2.48277 1.74757 -129.05348 337.77524
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70.0000 -131.55427 -129.50496 2.04931 1.75246 -128.98543 341.08925
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75.0000 -131.51288 -129.68270 1.83018 1.70842 -129.59889 303.51054
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80.0000 -131.68910 -129.65608 2.03302 1.69494 -129.78677 289.18682
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85.0000 -131.63860 -129.90239 1.73621 1.69092 -129.84266 285.61038
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90.0000 -131.49459 -129.59530 1.89929 1.70935 -129.58595 303.72755
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95.0000 -131.75551 -129.68760 2.06791 1.72884 -129.31437 322.45265
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100.0000 -131.79152 -129.88175 1.90977 1.68535 -129.92035 279.69290
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105.0000 -131.72311 -128.92004 2.80307 1.71593 -129.49426 310.39488
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110.0000 -131.32738 -129.01426 2.31311 1.74069 -129.14935 336.36237
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115.0000 -131.64932 -129.27892 2.37040 1.72806 -129.32529 331.56485
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120.0000 -131.61377 -129.50724 2.10653 1.72757 -129.33213 318.19745
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125.0000 -131.23370 -128.64629 2.58742 1.76590 -128.79810 356.44121
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130.0000 -131.22160 -128.75129 2.47031 1.78329 -128.55579 377.53497
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135.0000 -131.71785 -129.38177 2.33607 1.74249 -129.12421 336.91687
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140.0000 -132.07398 -129.82526 2.24873 1.71218 -129.54652 308.64842
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145.0000 -131.02105 -129.14418 1.87686 1.72295 -129.39646 321.02902
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150.0000 -131.67555 -129.72363 1.95192 1.71639 -129.48791 315.47821
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155.0000 -131.05367 -128.71990 2.33376 1.73827 -129.18311 331.33920
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160.0000 -131.24980 -128.97152 2.27828 1.76186 -128.85438 355.69273
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165.0000 -131.12051 -128.97374 2.14677 1.76531 -128.80636 355.81557
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170.0000 -131.70480 -129.96853 1.73627 1.71450 -129.51418 306.92850
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175.0000 -131.35644 -129.58067 1.77577 1.68932 -129.86505 285.75321
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180.0000 -131.66940 -129.63579 2.03361 1.71236 -129.54408 312.75992
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185.0000 -131.75505 -129.43417 2.32089 1.72356 -129.38794 318.72234
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190.0000 -131.95426 -129.89072 2.06354 1.69853 -129.73665 299.10993
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195.0000 -131.15026 -128.90560 2.24467 1.71358 -129.52706 307.55802
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200.0000 -131.73072 -128.99306 2.73767 1.75318 -128.97536 349.51132
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205.0000 -131.54735 -129.40132 2.14603 1.74417 -129.10081 338.53474
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210.0000 -131.80075 -129.90412 1.89663 1.70598 -129.63288 297.15155
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215.0000 -131.67473 -129.18072 2.49401 1.72038 -129.43222 319.02642
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220.0000 -130.95788 -128.98446 1.97342 1.74281 -129.11978 337.46694
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225.0000 -131.50540 -129.71514 1.79026 1.72702 -129.33981 322.62415
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230.0000 -131.55061 -129.34938 2.20123 1.71129 -129.55890 308.76305
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235.0000 -131.69871 -129.66525 2.03346 1.70876 -129.59418 301.32525
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240.0000 -131.44224 -129.34590 2.09634 1.70668 -129.62308 302.78905
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245.0000 -131.62276 -129.37380 2.24896 1.72652 -129.34680 321.53669
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250.0000 -131.44464 -129.21015 2.23449 1.72151 -129.41648 316.80435
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MELTING PROCESS: loop number 2 T-loop= 341.00000000000000
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main_MD> interactions number 2 at Temperature= 341.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.18521 -1.90462 -0.90828
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force_rgl> df(natom) -1.25802 0.27925 1.27108
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255.0000 -131.34919 -128.77083 2.57836 1.74580 -129.07810 337.07603
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260.0000 -131.48672 -128.98992 2.49680 1.76974 -128.74461 366.32478
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265.0000 -131.51175 -129.05880 2.45295 1.73344 -129.25029 328.27073
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270.0000 -131.53276 -129.27530 2.25746 1.73137 -129.27921 326.36351
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275.0000 -131.26175 -128.64127 2.62047 1.75438 -128.95857 345.61095
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280.0000 -131.28545 -128.68608 2.59937 1.77628 -128.65354 366.48548
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285.0000 -131.06508 -128.65438 2.41070 1.76545 -128.80443 357.57615
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290.0000 -131.20395 -128.84903 2.35492 1.76852 -128.76158 362.65802
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295.0000 -130.89539 -128.42670 2.46870 1.76124 -128.86309 353.77664
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300.0000 -131.12105 -128.78425 2.33680 1.80455 -128.25968 394.41330
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305.0000 -131.44945 -129.09602 2.35342 1.74402 -129.10296 340.25344
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310.0000 -131.78438 -129.37280 2.41158 1.73220 -129.26759 325.61496
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315.0000 -131.12147 -129.01276 2.10872 1.73480 -129.23133 328.19999
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320.0000 -131.27118 -128.87500 2.39618 1.76621 -128.79375 358.88508
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325.0000 -131.70780 -129.33814 2.36966 1.74332 -129.11268 335.52298
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330.0000 -131.17912 -128.93682 2.24229 1.73121 -129.28136 330.24011
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335.0000 -131.61029 -129.62608 1.98421 1.73285 -129.25851 326.08441
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340.0000 -131.18067 -129.28035 1.90032 1.72550 -129.36099 319.61919
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345.0000 -131.13152 -128.81739 2.31413 1.73472 -129.23248 330.78079
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350.0000 -131.35247 -129.25093 2.10154 1.77098 -128.72733 366.86536
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355.0000 -131.81534 -129.45327 2.36207 1.74373 -129.10698 340.11898
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360.0000 -130.88606 -128.87858 2.00747 1.74949 -129.02674 342.74484
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365.0000 -131.01363 -128.80106 2.21257 1.74060 -129.15066 336.31084
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370.0000 -131.66697 -129.30494 2.36203 1.72938 -129.30690 324.14921
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375.0000 -131.37183 -129.06502 2.30681 1.72803 -129.32570 322.59520
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380.0000 -131.37346 -129.09245 2.28100 1.76223 -128.84927 354.38358
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385.0000 -131.71603 -129.57752 2.13851 1.73544 -129.22253 332.29102
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390.0000 -131.28029 -128.81644 2.46384 1.71088 -129.56462 308.53617
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395.0000 -131.54059 -129.65023 1.89035 1.75542 -128.94411 349.67625
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400.0000 -131.13127 -128.74420 2.38707 1.72964 -129.30335 324.82894
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405.0000 -130.86117 -128.44332 2.41785 1.76996 -128.74159 360.31391
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410.0000 -131.33189 -129.46221 1.86967 1.78251 -128.56667 370.28593
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415.0000 -131.53731 -129.15453 2.38278 1.73275 -129.26002 327.98075
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420.0000 -131.68756 -128.94761 2.73995 1.75086 -129.00764 343.13811
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425.0000 -131.71576 -129.24449 2.47127 1.73854 -129.17932 337.43115
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430.0000 -131.42577 -128.92432 2.50146 1.72000 -129.43761 311.94660
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435.0000 -131.18449 -129.02743 2.15706 1.74839 -129.04211 342.61896
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440.0000 -131.30268 -128.48297 2.81972 1.77192 -128.71418 361.51619
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445.0000 -131.39680 -128.92809 2.46871 1.77372 -128.68923 363.73842
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450.0000 -132.07212 -129.53194 2.54018 1.73458 -129.23440 329.67811
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455.0000 -131.49825 -129.18834 2.30991 1.71864 -129.45656 319.80481
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460.0000 -131.52853 -129.64298 1.88554 1.74229 -129.12703 339.58161
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465.0000 -131.23852 -129.13067 2.10785 1.72949 -129.30542 326.03810
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470.0000 -131.09925 -128.95295 2.14630 1.74796 -129.04800 343.18657
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475.0000 -131.50530 -129.12797 2.37733 1.76408 -128.82351 357.20749
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480.0000 -131.25312 -128.50145 2.75167 1.74636 -129.07040 345.66054
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485.0000 -131.11700 -128.91018 2.20682 1.75894 -128.89504 353.90221
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490.0000 -131.97950 -129.34833 2.63116 1.75315 -128.97575 345.69687
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495.0000 -131.63728 -129.11592 2.52136 1.73151 -129.27720 335.61585
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500.0000 -131.09548 -128.72880 2.36668 1.75536 -128.94496 351.62078
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MELTING PROCESS: loop number 3 T-loop= 366.00000000000000
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main_MD> interactions number 3 at Temperature= 366.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.33836 2.45714 -4.81352
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force_rgl> df(natom) 0.23457 0.01218 -0.01866
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505.0000 -131.53654 -128.81299 2.72355 1.75939 -128.88879 354.54807
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510.0000 -131.46864 -129.14184 2.32680 1.74857 -129.03954 344.81859
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515.0000 -131.46738 -129.06159 2.40579 1.74293 -129.11806 338.07846
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520.0000 -131.36942 -129.10083 2.26859 1.74334 -129.11244 334.47681
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525.0000 -131.22985 -128.59046 2.63939 1.78434 -128.54120 380.95084
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530.0000 -131.86804 -129.25479 2.61326 1.73866 -129.17755 330.09809
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535.0000 -131.64000 -129.37953 2.26047 1.74359 -129.10898 341.07104
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|
540.0000 -130.65228 -128.07287 2.57941 1.77661 -128.64890 369.79240
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545.0000 -131.32734 -128.74494 2.58240 1.80302 -128.28098 393.49324
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550.0000 -131.14961 -128.52534 2.62427 1.75226 -128.98817 345.04197
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555.0000 -130.74075 -128.30085 2.43991 1.82562 -127.96608 415.67725
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560.0000 -131.22757 -128.38157 2.84600 1.78743 -128.49823 376.59293
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565.0000 -131.36394 -128.75836 2.60559 1.78810 -128.48888 381.87214
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570.0000 -131.71306 -129.44841 2.26464 1.73751 -129.19361 334.81261
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|
575.0000 -130.99476 -128.87351 2.12126 1.74000 -129.15900 331.75372
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|
580.0000 -131.28463 -129.11013 2.17449 1.76673 -128.78650 355.14363
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|
585.0000 -131.12472 -129.08818 2.03654 1.75366 -128.96867 348.93846
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|
590.0000 -131.33846 -128.80739 2.53107 1.76050 -128.87338 354.47958
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|
595.0000 -131.40974 -128.89865 2.51109 1.76133 -128.86173 354.76914
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|
600.0000 -131.20583 -128.77124 2.43459 1.78163 -128.57896 372.27194
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|
605.0000 -131.40690 -129.33556 2.07134 1.75342 -128.97199 348.73913
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|
610.0000 -130.87868 -127.77126 3.10742 1.79437 -128.40152 386.07741
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|
615.0000 -130.84044 -127.81422 3.02622 1.83085 -127.89322 422.75376
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|
620.0000 -130.39770 -127.33092 3.06678 1.83800 -127.79360 424.82973
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|
625.0000 -131.10106 -128.81344 2.28762 1.81859 -128.06404 410.90927
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|
630.0000 -131.60687 -129.35041 2.25645 1.74606 -129.07448 335.75214
|
|
635.0000 -131.45676 -129.06919 2.38757 1.74303 -129.11679 335.64145
|
|
640.0000 -131.10530 -128.71700 2.38830 1.74903 -129.03308 341.60118
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|
645.0000 -131.30035 -128.14664 3.15370 1.79075 -128.45186 382.62352
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|
650.0000 -131.12754 -128.66831 2.45923 1.80701 -128.22539 399.00877
|
|
655.0000 -131.29223 -129.09978 2.19245 1.77172 -128.71701 360.96008
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|
660.0000 -131.28179 -128.68183 2.59996 1.74163 -129.13624 335.57409
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|
665.0000 -131.03242 -128.39066 2.64175 1.80232 -128.29075 395.59119
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|
670.0000 -131.46797 -129.28399 2.18397 1.75834 -128.90338 351.64052
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|
675.0000 -131.68072 -129.28260 2.39811 1.74458 -129.09519 338.69553
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|
680.0000 -131.51092 -128.66190 2.84902 1.76886 -128.75689 359.43960
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|
685.0000 -131.08502 -128.72242 2.36260 1.77861 -128.62098 376.85897
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|
690.0000 -130.55732 -128.30985 2.24747 1.78381 -128.54854 372.82124
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|
695.0000 -131.55126 -129.64453 1.90673 1.75030 -129.01544 337.12242
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|
700.0000 -131.18533 -128.59123 2.59410 1.73913 -129.17107 335.67904
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|
705.0000 -131.28247 -129.05390 2.22858 1.76207 -128.85150 356.93510
|
|
710.0000 -131.55316 -129.42840 2.12476 1.74374 -129.10682 336.64155
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|
715.0000 -131.84708 -129.78231 2.06477 1.73913 -129.17104 328.87097
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|
720.0000 -131.20234 -128.48743 2.71491 1.75135 -129.00084 343.11565
|
|
725.0000 -130.98714 -128.94769 2.03944 1.77601 -128.65720 367.34412
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|
730.0000 -131.34018 -129.28636 2.05382 1.74847 -129.04096 345.42637
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|
735.0000 -131.20769 -129.19321 2.01448 1.73065 -129.28927 328.48751
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|
740.0000 -131.15515 -128.51522 2.63992 1.77423 -128.68201 367.63344
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|
745.0000 -131.30909 -128.92156 2.38753 1.75781 -128.91080 356.88741
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|
750.0000 -131.64231 -129.03097 2.61134 1.77352 -128.69198 367.29912
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MELTING PROCESS: loop number 4 T-loop= 391.00000000000000
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main_MD> interactions number 4 at Temperature= 391.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.95548 0.53382 2.74430
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|
force_rgl> df(natom) 2.01714 -1.16360 -0.81992
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|
755.0000 -131.38772 -129.06457 2.32315 1.73733 -129.19613 332.63206
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|
760.0000 -130.94046 -127.99941 2.94105 1.80311 -128.27966 398.47189
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|
765.0000 -131.12702 -128.34702 2.78000 1.79981 -128.32576 393.23211
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|
770.0000 -131.07329 -128.52237 2.55091 1.80178 -128.29824 394.45910
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|
775.0000 -130.77476 -128.00471 2.77005 1.80698 -128.22580 393.06900
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|
780.0000 -130.74473 -128.29697 2.44776 1.81995 -128.04506 398.53987
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|
785.0000 -131.27496 -128.63609 2.63887 1.77963 -128.60682 373.36189
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|
790.0000 -130.92890 -127.97016 2.95874 1.81707 -128.08517 411.11368
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|
795.0000 -131.42862 -129.20049 2.22813 1.79066 -128.45312 386.57210
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|
800.0000 -131.15366 -128.63055 2.52312 1.75122 -129.00257 345.12241
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|
805.0000 -131.47573 -128.94475 2.53099 1.76936 -128.74987 360.42643
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|
810.0000 -129.95411 -127.43078 2.52333 1.81346 -128.13552 407.81268
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|
815.0000 -130.95399 -128.17267 2.78132 1.85197 -127.59908 413.10950
|
|
820.0000 -131.04223 -128.22538 2.81684 1.79313 -128.41882 382.28565
|
|
825.0000 -130.98633 -128.98195 2.00438 1.78943 -128.47034 380.93841
|
|
830.0000 -131.12249 -128.70763 2.41486 1.75816 -128.90590 349.86847
|
|
835.0000 -131.26675 -128.50831 2.75844 1.81028 -128.17977 407.69132
|
|
840.0000 -130.94721 -128.11176 2.83544 1.80728 -128.22161 398.75703
|
|
845.0000 -130.87442 -128.39903 2.47539 1.79815 -128.34880 390.27243
|
|
850.0000 -131.32968 -128.66511 2.66457 1.77920 -128.61276 369.59415
|
|
855.0000 -130.88342 -127.89126 2.99215 1.79971 -128.32708 391.33869
|
|
860.0000 -130.86911 -128.40983 2.45928 1.79923 -128.33375 383.87572
|
|
865.0000 -130.73615 -128.33320 2.40295 1.80479 -128.25636 398.04025
|
|
870.0000 -130.98400 -128.32385 2.66015 1.79098 -128.44875 382.71513
|
|
875.0000 -131.58263 -128.81756 2.76507 1.78623 -128.51492 376.67190
|
|
880.0000 -131.02052 -128.67153 2.34899 1.77399 -128.68543 371.62957
|
|
885.0000 -130.90450 -128.19758 2.70693 1.78001 -128.60152 370.15878
|
|
890.0000 -131.13586 -128.84029 2.29557 1.80770 -128.21584 401.83078
|
|
895.0000 -131.80240 -129.23268 2.56971 1.76648 -128.79008 358.31416
|
|
900.0000 -130.94428 -128.83723 2.10704 1.74723 -129.05826 342.26813
|
|
905.0000 -130.95804 -128.60006 2.35799 1.77173 -128.71696 363.57172
|
|
910.0000 -131.46696 -128.75826 2.70871 1.78572 -128.52204 379.16044
|
|
915.0000 -131.69272 -128.96029 2.73243 1.75248 -128.98506 345.41912
|
|
920.0000 -131.49654 -128.90205 2.59449 1.78140 -128.58214 372.87077
|
|
925.0000 -131.03398 -128.76816 2.26582 1.77560 -128.66293 366.03724
|
|
930.0000 -131.40578 -128.49307 2.91271 1.79028 -128.45850 380.25773
|
|
935.0000 -131.47709 -128.83181 2.64528 1.78141 -128.58200 376.48445
|
|
940.0000 -131.22819 -128.75774 2.47045 1.77191 -128.71432 365.72025
|
|
945.0000 -131.05840 -128.33007 2.72833 1.79315 -128.41849 387.70734
|
|
950.0000 -130.76706 -128.34105 2.42601 1.78823 -128.48700 379.07007
|
|
955.0000 -130.09231 -127.04773 3.04457 1.83737 -127.80249 420.46531
|
|
960.0000 -130.72807 -127.46196 3.26611 1.84659 -127.67391 439.39273
|
|
965.0000 -131.12792 -128.25475 2.87317 1.82679 -127.94977 409.77981
|
|
970.0000 -130.94527 -128.18242 2.76285 1.82342 -127.99679 415.60907
|
|
975.0000 -130.98788 -128.57999 2.40789 1.79769 -128.35517 393.57992
|
|
980.0000 -130.89879 -128.73216 2.16663 1.78254 -128.56625 374.01505
|
|
985.0000 -131.04435 -128.79110 2.25325 1.77482 -128.67384 368.44211
|
|
990.0000 -131.01783 -128.67772 2.34012 1.78836 -128.48516 383.71833
|
|
995.0000 -131.01251 -128.35848 2.65403 1.77023 -128.73777 365.50543
|
|
1000.0000 -131.41612 -129.11466 2.30146 1.78532 -128.52756 374.95701
|
|
MELTING PROCESS: loop number 5 T-loop= 416.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 416.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.57762 0.02307 -1.65247
|
|
force_rgl> df(natom) -0.83471 -0.05075 -1.64349
|
|
1005.0000 -130.70066 -128.07450 2.62615 1.78703 -128.50381 378.73148
|
|
1010.0000 -131.60870 -128.57434 3.03435 1.79471 -128.39681 387.00253
|
|
1015.0000 -130.47982 -128.18358 2.29624 1.82097 -128.03083 410.57225
|
|
1020.0000 -130.37136 -127.59893 2.77243 1.85508 -127.55571 422.23108
|
|
1025.0000 -130.75061 -127.53452 3.21610 1.88664 -127.11607 472.14476
|
|
1030.0000 -130.78115 -128.22837 2.55279 1.83683 -127.80993 421.53272
|
|
1035.0000 -131.02609 -128.39402 2.63207 1.81989 -128.04597 407.39278
|
|
1040.0000 -131.05829 -128.44911 2.60917 1.80606 -128.23862 394.70639
|
|
1045.0000 -130.57321 -126.97488 3.59834 1.85403 -127.57033 449.44400
|
|
1050.0000 -130.49078 -127.60219 2.88859 1.84638 -127.67692 433.60863
|
|
1055.0000 -130.57968 -127.73351 2.84618 1.81028 -128.17986 400.02015
|
|
1060.0000 -130.19047 -127.46899 2.72148 1.84880 -127.64317 437.62831
|
|
1065.0000 -130.48485 -127.74197 2.74288 1.86411 -127.42983 455.14985
|
|
1070.0000 -130.83052 -127.95496 2.87556 1.82201 -128.01635 406.13107
|
|
1075.0000 -130.13526 -127.06694 3.06833 1.85394 -127.57160 424.35528
|
|
1080.0000 -130.60993 -128.05762 2.55230 1.86466 -127.42219 425.32144
|
|
1085.0000 -130.33085 -127.56105 2.76980 1.86458 -127.42336 424.76915
|
|
1090.0000 -130.17401 -126.95040 3.22361 1.88183 -127.18309 435.72887
|
|
1095.0000 -130.41831 -127.83835 2.57996 1.85246 -127.59225 421.24343
|
|
1100.0000 -130.55163 -127.79458 2.75706 1.84563 -127.68736 400.97293
|
|
1105.0000 -131.10634 -128.41830 2.68804 1.81280 -128.14477 368.81171
|
|
1110.0000 -130.79196 -128.07491 2.71705 1.80927 -128.19387 378.86961
|
|
1115.0000 -131.27930 -128.93577 2.34354 1.77872 -128.61950 344.74784
|
|
1120.0000 -130.59066 -128.22695 2.36371 1.78892 -128.47737 360.32631
|
|
1125.0000 -130.73582 -128.14225 2.59357 1.80859 -128.20341 370.97853
|
|
1130.0000 -130.33032 -127.74941 2.58092 1.81846 -128.06587 376.60858
|
|
1135.0000 -129.90026 -127.34805 2.55221 1.86524 -127.41418 418.86096
|
|
1140.0000 -129.49143 -126.40862 3.08281 1.87814 -127.23437 426.67909
|
|
1145.0000 -130.02198 -127.37957 2.64241 1.89967 -126.93442 439.88810
|
|
1150.0000 -129.96468 -126.89764 3.06704 1.87964 -127.21349 425.83064
|
|
1155.0000 -129.96044 -127.37740 2.58303 1.89313 -127.02558 448.02816
|
|
1160.0000 -130.10925 -127.16118 2.94806 1.89020 -127.06644 446.61670
|
|
1165.0000 -130.58684 -127.42595 3.16089 1.86826 -127.37206 426.23095
|
|
1170.0000 -129.97096 -126.90213 3.06883 1.87822 -127.23337 439.37524
|
|
1175.0000 -129.54520 -126.91153 2.63366 1.90145 -126.90972 450.40542
|
|
1180.0000 -130.07874 -127.02332 3.05542 1.90597 -126.84665 460.92714
|
|
1185.0000 -130.45983 -127.01899 3.44084 1.88961 -127.07465 439.65361
|
|
1190.0000 -130.28995 -127.69007 2.59988 1.84681 -127.67095 395.13090
|
|
1195.0000 -130.27396 -127.53189 2.74207 1.84931 -127.63601 405.41038
|
|
1200.0000 -129.73480 -127.16747 2.56733 1.84839 -127.64890 397.35097
|
|
1205.0000 -130.01357 -127.00814 3.00542 1.90285 -126.89011 433.45792
|
|
1210.0000 -130.39143 -127.88815 2.50329 1.85482 -127.55933 408.73476
|
|
1215.0000 -130.29709 -127.21413 3.08297 1.83285 -127.86538 391.69733
|
|
1220.0000 -130.15366 -127.59001 2.56365 1.85014 -127.62449 391.38457
|
|
1225.0000 -130.91040 -128.42135 2.48904 1.82954 -127.91149 391.67841
|
|
1230.0000 -131.88380 -128.90268 2.98112 1.76495 -128.81141 358.37324
|
|
1235.0000 -131.21338 -128.40477 2.80861 1.78329 -128.55580 376.36054
|
|
1240.0000 -130.98440 -128.32279 2.66160 1.81434 -128.12326 407.34873
|
|
1245.0000 -130.66751 -127.73788 2.92963 1.81947 -128.05186 407.52418
|
|
1250.0000 -130.60961 -128.11310 2.49651 1.82819 -127.93028 425.66886
|
|
MELTING PROCESS: loop number 6 T-loop= 441.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 441.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.40851 0.88665 0.11238
|
|
force_rgl> df(natom) -0.78466 1.14918 -1.06234
|
|
1255.0000 -130.08204 -127.04603 3.03601 1.87996 -127.20908 454.28670
|
|
1260.0000 -130.50661 -127.25667 3.24994 1.89442 -127.00760 457.36700
|
|
1265.0000 -129.77505 -127.06698 2.70807 1.87315 -127.30389 437.82078
|
|
1270.0000 -129.57673 -126.76303 2.81370 1.89713 -126.96983 446.51174
|
|
1275.0000 -130.53798 -127.79274 2.74525 1.86589 -127.40516 431.14087
|
|
1280.0000 -130.74462 -128.18812 2.55650 1.83208 -127.87616 398.65043
|
|
1285.0000 -130.36246 -127.38229 2.98016 1.84041 -127.76004 399.95793
|
|
1290.0000 -130.39154 -127.86732 2.52421 1.86813 -127.37386 433.41490
|
|
1295.0000 -130.24204 -127.10300 3.13904 1.86630 -127.39940 444.17025
|
|
1300.0000 -129.91865 -127.23093 2.68772 1.87077 -127.33716 419.93751
|
|
1305.0000 -130.03504 -126.90980 3.12525 1.87653 -127.25680 417.88539
|
|
1310.0000 -130.10675 -127.08410 3.02265 1.91018 -126.78800 465.75137
|
|
1315.0000 -129.81476 -126.95088 2.86388 1.92294 -126.61022 471.03016
|
|
1320.0000 -130.40606 -127.31143 3.09463 1.88765 -127.10187 439.76562
|
|
1325.0000 -129.82066 -127.39740 2.42326 1.87737 -127.24512 440.35591
|
|
1330.0000 -130.44322 -127.56533 2.87789 1.84334 -127.71928 406.18923
|
|
1335.0000 -130.81222 -128.27593 2.53629 1.83270 -127.86743 399.80509
|
|
1340.0000 -130.24500 -127.78756 2.45744 1.81166 -128.16064 397.60807
|
|
1345.0000 -130.48832 -128.17389 2.31444 1.84228 -127.73405 427.31691
|
|
1350.0000 -130.61390 -127.56461 3.04929 1.83869 -127.78403 429.64859
|
|
1355.0000 -130.50911 -127.65199 2.85712 1.87926 -127.21888 473.47766
|
|
1360.0000 -130.99277 -127.91253 3.08024 1.85160 -127.60423 422.49989
|
|
1365.0000 -130.72870 -127.44323 3.28547 1.85175 -127.60205 435.87717
|
|
1370.0000 -130.85465 -127.97267 2.88198 1.83167 -127.88181 422.11273
|
|
1375.0000 -130.82799 -128.08796 2.74004 1.83414 -127.84746 423.38669
|
|
1380.0000 -130.48917 -127.95984 2.52933 1.82791 -127.93427 416.71197
|
|
1385.0000 -130.89825 -127.80028 3.09797 1.83201 -127.87711 418.60002
|
|
1390.0000 -130.36600 -127.28406 3.08194 1.84754 -127.66079 408.68505
|
|
1395.0000 -130.34356 -127.40681 2.93675 1.83620 -127.81871 400.64300
|
|
1400.0000 -130.29067 -127.14785 3.14282 1.87847 -127.22988 441.37709
|
|
1405.0000 -130.04702 -126.88628 3.16074 1.89336 -127.02238 445.03679
|
|
1410.0000 -130.21499 -127.23651 2.97847 1.89664 -126.97672 441.52347
|
|
1415.0000 -129.64133 -126.66838 2.97296 1.87773 -127.24013 413.54085
|
|
1420.0000 -130.74420 -128.16651 2.57769 1.86048 -127.48052 407.80460
|
|
1425.0000 -130.46230 -127.88584 2.57645 1.84325 -127.72050 391.57678
|
|
1430.0000 -130.79435 -128.06591 2.72844 1.82293 -128.00356 376.64319
|
|
1435.0000 -130.52529 -127.96194 2.56335 1.84321 -127.72111 397.64187
|
|
1440.0000 -130.29863 -126.78341 3.51522 1.87459 -127.28389 429.28026
|
|
1445.0000 -130.61495 -127.80754 2.80741 1.89613 -126.98377 446.84511
|
|
1450.0000 -130.24384 -127.96715 2.27669 1.83308 -127.86214 390.13212
|
|
1455.0000 -130.49297 -127.29288 3.20009 1.84796 -127.65493 398.48599
|
|
1460.0000 -129.99647 -127.41896 2.57751 1.86610 -127.40213 424.71972
|
|
1465.0000 -130.63031 -127.69271 2.93760 1.87251 -127.31281 433.35352
|
|
1470.0000 -130.16218 -127.47508 2.68709 1.87250 -127.31304 423.29481
|
|
1475.0000 -130.32337 -127.25025 3.07312 1.87445 -127.28582 436.96381
|
|
1480.0000 -130.61278 -127.55725 3.05553 1.86270 -127.44955 451.04505
|
|
1485.0000 -130.34744 -128.00034 2.34710 1.81971 -128.04841 414.62428
|
|
1490.0000 -129.96876 -126.70140 3.26736 1.83695 -127.80827 425.64625
|
|
1495.0000 -129.98945 -127.25396 2.73548 1.88264 -127.17167 470.87978
|
|
1500.0000 -130.67582 -128.28700 2.38881 1.85109 -127.61132 445.62459
|
|
MELTING PROCESS: loop number 7 T-loop= 466.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 466.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.52165 -0.35318 0.02899
|
|
force_rgl> df(natom) -0.06883 -0.23193 -1.03397
|
|
1505.0000 -130.30896 -126.64199 3.66697 1.85301 -127.58449 451.34171
|
|
1510.0000 -130.51930 -127.54475 2.97456 1.86872 -127.36565 460.58734
|
|
1515.0000 -130.66237 -127.56331 3.09906 1.85670 -127.53308 456.57480
|
|
1520.0000 -130.91630 -128.18283 2.73347 1.83049 -127.89827 426.74047
|
|
1525.0000 -131.18874 -127.98288 3.20586 1.84031 -127.76146 434.90411
|
|
1530.0000 -130.83807 -127.96795 2.87012 1.83891 -127.78102 441.63397
|
|
1535.0000 -131.28035 -128.13599 3.14436 1.83392 -127.85050 435.76219
|
|
1540.0000 -130.63162 -127.41194 3.21968 1.87138 -127.32867 462.96776
|
|
1545.0000 -130.31580 -127.35980 2.95600 1.84537 -127.69103 436.30496
|
|
1550.0000 -130.80170 -127.76800 3.03369 1.87467 -127.28273 471.09026
|
|
1555.0000 -130.46510 -127.84326 2.62184 1.83365 -127.85430 430.58235
|
|
1560.0000 -129.77458 -126.52154 3.25304 1.89231 -127.03702 475.66884
|
|
1565.0000 -130.01476 -126.18710 3.82766 1.93940 -126.38099 519.00090
|
|
1570.0000 -130.00318 -126.84664 3.15654 1.95372 -126.18154 534.41499
|
|
1575.0000 -130.13531 -127.08041 3.05490 1.89773 -126.96158 471.93750
|
|
1580.0000 -130.52397 -127.61775 2.90623 1.85244 -127.59246 445.66626
|
|
1585.0000 -129.98685 -126.52624 3.46060 1.89750 -126.96466 484.28911
|
|
1590.0000 -129.38559 -126.02027 3.36532 1.93702 -126.41414 493.75023
|
|
1595.0000 -130.11935 -126.76654 3.35281 1.96975 -125.95810 558.81612
|
|
1600.0000 -130.02774 -126.54798 3.47976 1.93463 -126.44742 517.56590
|
|
1605.0000 -129.99358 -126.86833 3.12525 1.90696 -126.83292 493.71075
|
|
1610.0000 -130.64791 -127.66019 2.98773 1.85665 -127.53380 443.30296
|
|
1615.0000 -130.47423 -127.55661 2.91762 1.86477 -127.42070 456.14402
|
|
1620.0000 -129.83670 -126.53138 3.30532 1.87136 -127.32888 467.25023
|
|
1625.0000 -129.74009 -126.78758 2.95251 1.93690 -126.41585 519.99715
|
|
1630.0000 -130.32047 -127.36800 2.95247 1.90889 -126.80603 489.95776
|
|
1635.0000 -130.75844 -128.34589 2.41256 1.85579 -127.54579 454.82857
|
|
1640.0000 -130.95638 -128.04396 2.91242 1.81730 -128.08201 417.23066
|
|
1645.0000 -130.74905 -127.47655 3.27250 1.84857 -127.64638 442.78702
|
|
1650.0000 -130.24934 -127.09684 3.15251 1.85246 -127.59223 444.78433
|
|
1655.0000 -129.95719 -126.89346 3.06373 1.89169 -127.04567 483.62833
|
|
1660.0000 -130.09935 -126.58948 3.50987 1.91367 -126.73943 507.25507
|
|
1665.0000 -129.94655 -126.84261 3.10395 1.88854 -127.08956 488.47786
|
|
1670.0000 -130.56666 -127.61476 2.95190 1.87143 -127.32785 465.92639
|
|
1675.0000 -129.53656 -126.46795 3.06861 1.90552 -126.85292 494.19522
|
|
1680.0000 -130.83886 -128.03373 2.80513 1.85083 -127.61485 442.49482
|
|
1685.0000 -130.63624 -127.81529 2.82095 1.83986 -127.76778 432.26337
|
|
1690.0000 -130.94674 -127.72146 3.22528 1.82265 -128.00755 419.58542
|
|
1695.0000 -130.35418 -127.16491 3.18927 1.84355 -127.71634 438.65634
|
|
1700.0000 -130.53209 -127.41771 3.11439 1.87024 -127.34455 470.78631
|
|
1705.0000 -130.68471 -127.33599 3.34872 1.88594 -127.12569 465.54698
|
|
1710.0000 -131.17593 -127.57863 3.59730 1.87153 -127.32655 469.63136
|
|
1715.0000 -130.26746 -127.78228 2.48518 1.84658 -127.67413 429.59153
|
|
1720.0000 -129.98593 -126.13592 3.85001 1.90158 -126.90793 483.08999
|
|
1725.0000 -130.74928 -127.39575 3.35353 1.90872 -126.80835 497.98683
|
|
1730.0000 -130.94481 -127.63064 3.31417 1.84472 -127.70005 440.82703
|
|
1735.0000 -130.76762 -128.32363 2.44400 1.83597 -127.82189 429.38597
|
|
1740.0000 -130.48291 -127.76985 2.71306 1.84590 -127.68354 438.92475
|
|
1745.0000 -130.68486 -127.11726 3.56760 1.85848 -127.50835 457.90289
|
|
1750.0000 -130.28238 -126.92786 3.35452 1.89852 -126.95057 486.92380
|
|
MELTING PROCESS: loop number 8 T-loop= 491.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 491.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.20494 1.71108 -2.05553
|
|
force_rgl> df(natom) -0.69517 0.02687 0.38655
|
|
1755.0000 -130.20967 -127.01746 3.19221 1.89448 -127.00684 490.99139
|
|
1760.0000 -130.19317 -126.72806 3.46511 1.87878 -127.22550 465.70528
|
|
1765.0000 -130.52373 -127.19183 3.33190 1.92944 -126.51972 514.08027
|
|
1770.0000 -129.53763 -126.16643 3.37120 1.91190 -126.76411 498.60694
|
|
1775.0000 -130.15600 -126.92664 3.22936 1.93361 -126.46160 525.87691
|
|
1780.0000 -130.13285 -127.01120 3.12165 1.91378 -126.73788 505.69599
|
|
1785.0000 -130.20074 -126.60650 3.59424 1.89766 -126.96243 482.07995
|
|
1790.0000 -130.89078 -127.27625 3.61453 1.89009 -127.06797 488.08424
|
|
1795.0000 -130.33185 -126.51592 3.81593 1.88866 -127.08786 479.34060
|
|
1800.0000 -130.38715 -127.26828 3.11887 1.89938 -126.93851 480.70596
|
|
1805.0000 -130.74870 -127.16804 3.58066 1.88353 -127.15930 477.84289
|
|
1810.0000 -129.99483 -126.04351 3.95132 1.92688 -126.55536 518.28572
|
|
1815.0000 -130.14182 -127.06068 3.08115 1.90308 -126.88702 480.81668
|
|
1820.0000 -130.55218 -126.80603 3.74615 1.89104 -127.05468 474.49483
|
|
1825.0000 -130.45410 -126.78110 3.67300 1.90188 -126.90369 474.23870
|
|
1830.0000 -130.15933 -127.15408 3.00525 1.90667 -126.83693 491.14110
|
|
1835.0000 -130.62002 -126.93350 3.68652 1.88343 -127.16079 468.05366
|
|
1840.0000 -130.03758 -126.77996 3.25762 1.89480 -127.00238 482.25881
|
|
1845.0000 -130.50602 -127.09567 3.41034 1.88167 -127.18521 473.39278
|
|
1850.0000 -129.97141 -126.67865 3.29276 1.89445 -127.00714 484.52650
|
|
1855.0000 -129.51742 -127.13513 2.38229 1.91795 -126.67978 513.93027
|
|
1860.0000 -130.06607 -126.98949 3.07658 1.88711 -127.10943 484.44698
|
|
1865.0000 -130.24694 -127.07010 3.17683 1.87789 -127.23797 470.41663
|
|
1870.0000 -130.70619 -127.46079 3.24540 1.88286 -127.16864 478.54517
|
|
1875.0000 -130.41819 -127.59321 2.82498 1.88157 -127.18663 477.64090
|
|
1880.0000 -130.97529 -127.01269 3.96259 1.88346 -127.16036 471.18322
|
|
1885.0000 -130.16521 -126.76607 3.39915 1.85841 -127.50936 445.48597
|
|
1890.0000 -129.91238 -126.70356 3.20882 1.88364 -127.15782 474.38207
|
|
1895.0000 -130.49348 -126.73487 3.75861 1.89999 -126.93009 489.34803
|
|
1900.0000 -130.03092 -126.30008 3.73084 1.94547 -126.29641 537.12643
|
|
1905.0000 -130.27807 -126.59509 3.68298 1.94868 -126.25171 543.88895
|
|
1910.0000 -130.44596 -127.14809 3.29787 1.88527 -127.13509 483.60973
|
|
1915.0000 -129.15470 -125.91086 3.24383 1.91434 -126.73004 501.73431
|
|
1920.0000 -130.07018 -126.88371 3.18647 1.92983 -126.51427 514.54915
|
|
1925.0000 -130.32542 -126.93373 3.39168 1.94223 -126.34159 525.02289
|
|
1930.0000 -130.13024 -126.83011 3.30013 1.90005 -126.92912 488.46093
|
|
1935.0000 -129.52943 -125.23785 4.29158 1.95831 -126.11754 547.45722
|
|
1940.0000 -129.93128 -126.96017 2.97111 1.93687 -126.41622 487.66925
|
|
1945.0000 -130.10912 -126.10260 4.00652 1.95270 -126.19572 503.38014
|
|
1950.0000 -130.39332 -126.85074 3.54257 1.92931 -126.52152 506.93200
|
|
1955.0000 -130.13150 -126.42912 3.70238 1.90084 -126.91818 486.84157
|
|
1960.0000 -130.55822 -126.95027 3.60795 1.93531 -126.43801 522.12149
|
|
1965.0000 -129.88385 -126.43141 3.45244 1.93066 -126.50273 496.03705
|
|
1970.0000 -129.53025 -126.77124 2.75902 1.92010 -126.64983 465.66379
|
|
1975.0000 -130.22293 -126.89916 3.32376 1.88050 -127.20148 442.14710
|
|
1980.0000 -129.17312 -126.49459 2.67853 1.92841 -126.53412 471.80787
|
|
1985.0000 -130.24267 -127.31938 2.92329 1.89220 -127.03857 438.46993
|
|
1990.0000 -129.59088 -126.43806 3.15282 1.89690 -126.97310 453.78841
|
|
1995.0000 -129.73499 -127.06385 2.67115 1.91740 -126.68751 456.71737
|
|
2000.0000 -129.29728 -125.69817 3.59911 1.94741 -126.26944 485.85863
|
|
MELTING PROCESS: loop number 9 T-loop= 516.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 516.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.14620 -0.83965 0.80470
|
|
force_rgl> df(natom) 0.67039 -0.90940 2.01220
|
|
2005.0000 -128.75443 -125.58858 3.16584 1.96200 -126.06611 481.93028
|
|
2010.0000 -129.58635 -125.62052 3.96583 1.99328 -125.63040 525.90306
|
|
2015.0000 -128.98222 -125.04525 3.93697 1.99953 -125.54329 524.01264
|
|
2020.0000 -128.41395 -124.84816 3.56579 2.02289 -125.21784 556.76003
|
|
2025.0000 -128.94390 -125.65033 3.29357 2.01694 -125.30068 517.54189
|
|
2030.0000 -129.38734 -126.18318 3.20416 1.96350 -126.04525 468.19929
|
|
2035.0000 -129.69024 -126.35915 3.33109 1.94823 -126.25798 448.16660
|
|
2040.0000 -129.48402 -126.01441 3.46961 1.95305 -126.19083 453.33748
|
|
2045.0000 -129.26938 -126.16205 3.10733 1.96609 -126.00908 464.74953
|
|
2050.0000 -128.67690 -124.96511 3.71178 2.01290 -125.35700 523.03515
|
|
2055.0000 -128.12285 -124.27699 3.84586 2.03988 -124.98106 544.55012
|
|
2060.0000 -128.68777 -125.28185 3.40593 2.00468 -125.47145 508.71299
|
|
2065.0000 -129.53276 -126.14447 3.38829 1.98838 -125.69855 502.91874
|
|
2070.0000 -128.47083 -124.52699 3.94384 2.01820 -125.28322 508.23386
|
|
2075.0000 -128.45638 -125.17233 3.28405 2.03262 -125.08228 528.48537
|
|
2080.0000 -128.41088 -124.38546 4.02542 2.03015 -125.11665 526.62818
|
|
2085.0000 -128.62643 -124.77078 3.85566 2.03588 -125.03684 552.14792
|
|
2090.0000 -129.00341 -125.87752 3.12590 2.00110 -125.52138 509.32149
|
|
2095.0000 -128.88696 -125.95642 2.93053 1.97870 -125.83348 491.96512
|
|
2100.0000 -130.39042 -127.12590 3.26452 1.91474 -126.72446 489.01547
|
|
2105.0000 -129.92835 -126.78509 3.14325 1.90542 -126.85438 493.75906
|
|
2110.0000 -130.37893 -127.12634 3.25259 1.92650 -126.56070 517.47045
|
|
2115.0000 -129.49163 -125.77952 3.71211 1.94600 -126.28902 518.24435
|
|
2120.0000 -130.02239 -127.07933 2.94306 1.92326 -126.60583 509.72931
|
|
2125.0000 -129.76906 -125.96769 3.80138 1.91879 -126.66813 508.29458
|
|
2130.0000 -129.67002 -125.83680 3.83322 1.97678 -125.86021 565.06762
|
|
2135.0000 -129.17546 -126.18762 2.98783 1.96702 -125.99614 538.88587
|
|
2140.0000 -129.47650 -126.01385 3.46266 1.96369 -126.04262 517.27018
|
|
2145.0000 -129.56147 -125.51579 4.04568 1.97004 -125.95413 536.06187
|
|
2150.0000 -130.02696 -126.53346 3.49350 1.96870 -125.97281 545.76645
|
|
2155.0000 -129.93692 -126.69715 3.23977 1.91226 -126.75905 506.22734
|
|
2160.0000 -130.17511 -126.48992 3.68519 1.93204 -126.48352 525.13076
|
|
2165.0000 -130.08036 -126.30652 3.77384 1.95769 -126.12620 540.20153
|
|
2170.0000 -130.58769 -127.25257 3.33512 1.90398 -126.87440 493.94047
|
|
2175.0000 -130.71286 -127.11055 3.60231 1.84599 -127.68237 442.58397
|
|
2180.0000 -130.36271 -126.84775 3.51495 1.89895 -126.94447 495.34048
|
|
2185.0000 -129.50388 -126.34229 3.16160 1.90652 -126.83902 501.79707
|
|
2190.0000 -128.32170 -124.92110 3.40061 1.99644 -125.58625 543.17644
|
|
2195.0000 -128.55865 -124.87212 3.68653 2.03937 -124.98830 545.25235
|
|
2200.0000 -128.46273 -124.86510 3.59763 2.05403 -124.78393 567.24455
|
|
2205.0000 -129.06786 -125.81475 3.25311 1.99678 -125.58159 532.38779
|
|
2210.0000 -129.56269 -125.51183 4.05086 2.01544 -125.32160 591.20988
|
|
2215.0000 -130.35210 -126.04639 4.30571 1.98340 -125.76805 557.14398
|
|
2220.0000 -129.28848 -125.67196 3.61652 1.94462 -126.30827 528.31043
|
|
2225.0000 -129.00127 -125.62053 3.38074 1.99454 -125.61282 546.26529
|
|
2230.0000 -129.17707 -124.98517 4.19190 1.99803 -125.56411 538.07798
|
|
2235.0000 -130.20018 -126.65521 3.54498 2.00376 -125.48432 567.96917
|
|
2240.0000 -130.53675 -127.06482 3.47192 1.90356 -126.88032 494.87044
|
|
2245.0000 -130.21926 -126.83760 3.38166 1.90202 -126.90172 498.93055
|
|
2250.0000 -130.51995 -127.19063 3.32932 1.89675 -126.97516 491.01304
|
|
MELTING PROCESS: loop number 10 T-loop= 541.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 541.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.91497 -0.92344 1.03060
|
|
force_rgl> df(natom) -1.78790 -0.82534 -0.85321
|
|
2255.0000 -129.78642 -126.41805 3.36838 1.89926 -126.94025 492.11364
|
|
2260.0000 -129.69718 -126.11979 3.57739 1.95081 -126.22198 540.20555
|
|
2265.0000 -130.05139 -126.93269 3.11870 1.93442 -126.45042 513.20391
|
|
2270.0000 -129.47698 -126.09378 3.38320 1.94653 -126.28169 530.60753
|
|
2275.0000 -129.07297 -125.91297 3.16000 1.96913 -125.96677 547.45995
|
|
2280.0000 -130.03753 -126.48532 3.55222 1.96067 -126.08465 540.60768
|
|
2285.0000 -130.29266 -127.20743 3.08522 1.88234 -127.17597 471.29395
|
|
2290.0000 -129.53754 -125.78707 3.75047 1.94529 -126.29896 535.84936
|
|
2295.0000 -129.73126 -125.45253 4.27873 1.98243 -125.78156 564.97395
|
|
2300.0000 -129.18464 -125.62755 3.55709 1.99850 -125.55762 552.95895
|
|
2305.0000 -128.98814 -125.35924 3.62890 2.00125 -125.51931 559.61793
|
|
2310.0000 -128.91641 -124.45666 4.45975 2.04021 -124.97654 601.15616
|
|
2315.0000 -129.05798 -125.27005 3.78793 2.04690 -124.88328 611.46211
|
|
2320.0000 -129.54011 -125.36425 4.17586 2.02529 -125.18439 596.44028
|
|
2325.0000 -128.96232 -125.30262 3.65970 1.98564 -125.73675 548.57444
|
|
2330.0000 -130.34411 -126.48290 3.86121 1.97380 -125.90176 553.70018
|
|
2335.0000 -129.63216 -126.06452 3.56764 1.94580 -126.29178 509.87135
|
|
2340.0000 -128.98633 -125.48472 3.50161 1.99276 -125.63754 561.93871
|
|
2345.0000 -129.65081 -125.68709 3.96372 2.00319 -125.49222 585.85984
|
|
2350.0000 -129.51094 -125.37033 4.14062 1.97736 -125.85209 564.04064
|
|
2355.0000 -130.06768 -127.43847 2.62922 1.92085 -126.63941 505.89633
|
|
2360.0000 -130.01742 -125.92724 4.09018 1.91843 -126.67309 518.44726
|
|
2365.0000 -129.07171 -125.37038 3.70134 2.02717 -125.15826 590.09507
|
|
2370.0000 -129.10207 -125.37217 3.72990 2.00176 -125.51224 583.15650
|
|
2375.0000 -129.22937 -126.25124 2.97813 1.98349 -125.76667 559.49489
|
|
2380.0000 -129.88028 -125.80767 4.07261 1.98553 -125.73834 565.74792
|
|
2385.0000 -129.74323 -126.19952 3.54371 1.97207 -125.92580 552.14009
|
|
2390.0000 -129.64254 -125.68902 3.95352 1.97326 -125.90922 549.10920
|
|
2395.0000 -129.14065 -125.00533 4.13531 2.00067 -125.52733 574.16324
|
|
2400.0000 -128.98036 -125.07263 3.90773 1.99620 -125.58965 572.90350
|
|
2405.0000 -129.75817 -124.97813 4.78004 2.05487 -124.77234 615.14836
|
|
2410.0000 -128.91945 -125.34794 3.57152 1.99166 -125.65295 566.48332
|
|
2415.0000 -130.04243 -126.48450 3.55793 1.94465 -126.30783 504.18327
|
|
2420.0000 -128.63136 -125.17935 3.45201 1.96383 -126.04059 495.57879
|
|
2425.0000 -128.73533 -125.10992 3.62541 2.03615 -125.03309 561.09311
|
|
2430.0000 -129.29165 -126.23684 3.05481 2.00514 -125.46514 564.70761
|
|
2435.0000 -129.36382 -126.48766 2.87616 1.95643 -126.14374 532.10605
|
|
2440.0000 -129.27072 -126.11748 3.15324 1.91062 -126.78192 495.24076
|
|
2445.0000 -128.87923 -124.71254 4.16670 2.00354 -125.48744 571.38165
|
|
2450.0000 -129.98171 -126.50278 3.47893 1.99764 -125.56958 569.86245
|
|
2455.0000 -130.14586 -126.84058 3.30529 1.88210 -127.17926 475.83806
|
|
2460.0000 -130.57557 -127.55993 3.01564 1.87047 -127.34132 450.00791
|
|
2465.0000 -129.58765 -125.98487 3.60278 1.93247 -126.47754 498.33806
|
|
2470.0000 -129.20929 -125.69684 3.51245 1.96384 -126.04048 543.28154
|
|
2475.0000 -129.38196 -126.21872 3.16324 1.96974 -125.95826 516.86523
|
|
2480.0000 -129.44297 -126.25906 3.18390 1.94004 -126.37209 477.13059
|
|
2485.0000 -128.79440 -125.02005 3.77435 1.98371 -125.76360 540.93620
|
|
2490.0000 -128.65006 -124.80309 3.84698 2.01292 -125.35673 549.90812
|
|
2495.0000 -129.67032 -126.18229 3.48804 2.02933 -125.12816 567.85545
|
|
2500.0000 -129.82159 -126.67484 3.14675 1.91518 -126.71838 466.07863
|
|
MELTING PROCESS: loop number 11 T-loop= 566.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 566.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38694 1.48753 2.25580
|
|
force_rgl> df(natom) -1.70844 1.71099 0.00424
|
|
2505.0000 -129.64642 -125.99416 3.65226 1.96860 -125.97417 511.63964
|
|
2510.0000 -129.00711 -125.48119 3.52592 1.99146 -125.65563 510.23860
|
|
2515.0000 -128.05304 -124.11493 3.93811 2.10252 -124.10841 584.05508
|
|
2520.0000 -128.89779 -125.03107 3.86671 2.06945 -124.56921 554.97139
|
|
2525.0000 -127.92673 -124.05895 3.86779 2.06380 -124.64784 536.26516
|
|
2530.0000 -128.00474 -125.24326 2.76148 2.05648 -124.74989 559.05981
|
|
2535.0000 -129.07520 -125.80545 3.26975 1.98372 -125.76359 475.32885
|
|
2540.0000 -129.20502 -125.64201 3.56301 1.99400 -125.62037 491.41908
|
|
2545.0000 -128.34528 -124.03982 4.30546 2.05949 -124.70789 544.28412
|
|
2550.0000 -127.00528 -123.38525 3.62002 2.14468 -123.52112 595.47428
|
|
2555.0000 -128.04429 -124.12475 3.91954 2.13691 -123.62929 573.98383
|
|
2560.0000 -128.64892 -124.98041 3.66851 2.06944 -124.56928 553.70998
|
|
2565.0000 -127.12649 -123.31276 3.81372 2.12028 -123.86101 588.02204
|
|
2570.0000 -127.82864 -123.86425 3.96439 2.11254 -123.96882 590.21023
|
|
2575.0000 -127.83622 -124.26982 3.56640 2.06980 -124.56433 575.27221
|
|
2580.0000 -128.65345 -124.73625 3.91720 2.04401 -124.92353 562.09416
|
|
2585.0000 -128.20784 -124.90910 3.29874 2.06099 -124.68698 551.94807
|
|
2590.0000 -128.37614 -124.92092 3.45522 2.04899 -124.85416 536.37471
|
|
2595.0000 -126.94745 -122.71249 4.23495 2.11136 -123.98523 595.01725
|
|
2600.0000 -126.83148 -122.72137 4.11012 2.23412 -122.27510 662.77729
|
|
2605.0000 -128.52782 -124.81349 3.71434 2.13781 -123.61686 604.50991
|
|
2610.0000 -127.39695 -123.96626 3.43069 2.07252 -124.52641 563.98442
|
|
2615.0000 -128.58958 -125.07186 3.51772 2.06364 -124.65015 547.60066
|
|
2620.0000 -128.35593 -124.66639 3.68953 2.05168 -124.81670 549.07168
|
|
2625.0000 -128.42021 -124.69278 3.72743 2.08335 -124.37557 550.53462
|
|
2630.0000 -128.67393 -125.73526 2.93867 2.06359 -124.65074 527.30890
|
|
2635.0000 -127.70035 -124.19326 3.50709 2.02621 -125.17154 523.03490
|
|
2640.0000 -127.59628 -123.44802 4.14827 2.08737 -124.31957 567.34108
|
|
2645.0000 -127.70077 -123.62347 4.07730 2.12738 -123.76207 606.73274
|
|
2650.0000 -127.55146 -124.40221 3.14925 2.11143 -123.98428 589.10482
|
|
2655.0000 -127.18721 -122.85462 4.33260 2.09855 -124.16379 564.99120
|
|
2660.0000 -127.22390 -123.47636 3.74753 2.15065 -123.43794 589.43222
|
|
2665.0000 -127.66022 -123.04205 4.61817 2.16369 -123.25622 605.58516
|
|
2670.0000 -126.69824 -123.52787 3.17036 2.13747 -123.62153 595.26493
|
|
2675.0000 -127.99438 -123.92167 4.07272 2.14113 -123.57050 605.98537
|
|
2680.0000 -127.29540 -124.00839 3.28701 2.10196 -124.11628 571.71911
|
|
2685.0000 -127.63702 -123.66704 3.96998 2.11630 -123.91651 556.20762
|
|
2690.0000 -126.92068 -122.80631 4.11437 2.20105 -122.73581 603.42611
|
|
2695.0000 -127.91123 -124.47700 3.43423 2.11553 -123.92722 587.74825
|
|
2700.0000 -128.50784 -125.04377 3.46407 2.05457 -124.77650 561.70211
|
|
2705.0000 -128.17205 -123.89700 4.27506 2.09755 -124.17776 574.31922
|
|
2710.0000 -128.47947 -124.14906 4.33041 2.12480 -123.79807 583.90292
|
|
2715.0000 -128.44345 -125.03403 3.40941 2.08978 -124.28595 573.33873
|
|
2720.0000 -128.57660 -125.27143 3.30517 2.03772 -125.01127 517.64530
|
|
2725.0000 -128.08976 -124.17358 3.91618 2.07138 -124.54228 550.89777
|
|
2730.0000 -128.19227 -124.24473 3.94755 2.07751 -124.45692 567.00145
|
|
2735.0000 -127.76538 -124.48942 3.27596 2.09948 -124.15080 573.88140
|
|
2740.0000 -129.00309 -124.82666 4.17643 2.07507 -124.49084 558.57040
|
|
2745.0000 -128.31150 -124.06654 4.24495 2.07237 -124.52853 556.70113
|
|
2750.0000 -127.92275 -124.23473 3.68802 2.12039 -123.85948 580.99450
|
|
MELTING PROCESS: loop number 12 T-loop= 591.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 591.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.67083 0.69409 -3.19697
|
|
force_rgl> df(natom) -2.61309 -0.76907 -2.11088
|
|
2755.0000 -127.75864 -124.19962 3.55902 2.07731 -124.45968 554.04414
|
|
2760.0000 -128.08912 -124.22381 3.86531 2.11438 -123.94316 581.58239
|
|
2765.0000 -126.44697 -122.88252 3.56445 2.14885 -123.46301 623.16717
|
|
2770.0000 -128.08327 -123.34673 4.73654 2.16652 -123.21684 628.80848
|
|
2775.0000 -127.88483 -123.26783 4.61700 2.18656 -122.93758 627.25443
|
|
2780.0000 -127.46703 -122.79490 4.67213 2.14755 -123.48104 640.24936
|
|
2785.0000 -127.92149 -124.68980 3.23169 2.14668 -123.49321 620.82902
|
|
2790.0000 -127.76987 -123.34942 4.42044 2.13470 -123.66010 613.42657
|
|
2795.0000 -128.17425 -124.16739 4.00686 2.14643 -123.49667 600.08472
|
|
2800.0000 -127.11372 -123.33468 3.77903 2.13349 -123.67697 574.47912
|
|
2805.0000 -127.39087 -122.89578 4.49509 2.15456 -123.38350 620.09256
|
|
2810.0000 -127.85487 -123.36269 4.49218 2.16914 -123.18028 634.62708
|
|
2815.0000 -127.92230 -123.73136 4.19094 2.13541 -123.65020 572.13592
|
|
2820.0000 -128.37312 -124.64526 3.72786 2.13466 -123.66063 589.62728
|
|
2825.0000 -127.22659 -123.33844 3.88815 2.11548 -123.92786 586.26934
|
|
2830.0000 -128.17412 -124.10188 4.07224 2.12305 -123.82248 592.19177
|
|
2835.0000 -127.87750 -123.82823 4.04927 2.11037 -123.99904 570.20968
|
|
2840.0000 -128.46701 -125.03929 3.42772 2.09145 -124.26269 570.39775
|
|
2845.0000 -128.41991 -124.17661 4.24329 2.06372 -124.64897 562.54608
|
|
2850.0000 -128.14538 -123.63167 4.51371 2.11456 -123.94065 598.23842
|
|
2855.0000 -128.00420 -122.76986 5.23434 2.14788 -123.47653 612.46453
|
|
2860.0000 -128.12264 -124.67794 3.44470 2.14087 -123.57411 614.72789
|
|
2865.0000 -126.79225 -122.52235 4.26989 2.10297 -124.10213 583.11047
|
|
2870.0000 -127.88943 -124.18376 3.70567 2.13228 -123.69387 598.87973
|
|
2875.0000 -127.50664 -124.21482 3.29182 2.10672 -124.04997 580.69232
|
|
2880.0000 -128.49289 -123.74291 4.74997 2.10790 -124.03354 567.80370
|
|
2885.0000 -127.74327 -123.56094 4.18233 2.10893 -124.01909 574.01911
|
|
2890.0000 -128.21277 -124.54647 3.66630 2.11945 -123.87265 566.77603
|
|
2895.0000 -127.78263 -123.62490 4.15772 2.10281 -124.10434 562.21423
|
|
2900.0000 -127.85484 -123.73307 4.12176 2.15478 -123.38032 615.69689
|
|
2905.0000 -127.87163 -124.02089 3.85074 2.12826 -123.74978 612.00553
|
|
2910.0000 -127.91069 -123.89582 4.01488 2.09294 -124.24197 599.86271
|
|
2915.0000 -127.74687 -124.13047 3.61640 2.11755 -123.89907 605.15871
|
|
2920.0000 -127.58042 -124.21195 3.36848 2.10973 -124.00798 576.90696
|
|
2925.0000 -127.69603 -124.22447 3.47156 2.09192 -124.25619 540.63403
|
|
2930.0000 -127.22597 -124.02454 3.20143 2.13271 -123.68780 579.36291
|
|
2935.0000 -127.57113 -123.98394 3.58719 2.10627 -124.05615 582.38755
|
|
2940.0000 -128.02758 -123.57521 4.45237 2.12262 -123.82844 587.21023
|
|
2945.0000 -128.25420 -123.34793 4.90627 2.13869 -123.60450 601.70730
|
|
2950.0000 -128.41908 -124.65881 3.76027 2.11573 -123.92441 593.57634
|
|
2955.0000 -127.52134 -123.57180 3.94954 2.06041 -124.69506 553.23802
|
|
2960.0000 -127.31863 -123.51590 3.80273 2.15138 -123.42774 625.06270
|
|
2965.0000 -127.20478 -123.45982 3.74496 2.14950 -123.45395 625.14539
|
|
2970.0000 -128.76178 -124.40721 4.35457 2.09342 -124.23524 565.38156
|
|
2975.0000 -127.40268 -123.02940 4.37328 2.16955 -123.17459 628.44737
|
|
2980.0000 -126.50204 -122.67210 3.82994 2.20432 -122.69027 665.30236
|
|
2985.0000 -127.14902 -123.65372 3.49530 2.18656 -122.93762 613.62515
|
|
2990.0000 -128.54210 -125.02695 3.51515 2.14009 -123.58505 591.45970
|
|
2995.0000 -128.82901 -124.72056 4.10845 2.07021 -124.55862 547.18173
|
|
3000.0000 -128.27913 -124.48657 3.79256 2.08914 -124.29484 565.51333
|
|
MELTING PROCESS: loop number 13 T-loop= 616.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 616.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.09436 1.66508 5.69931
|
|
force_rgl> df(natom) 0.63519 2.07364 -0.95341
|
|
3005.0000 -127.30953 -123.29519 4.01433 2.13270 -123.68802 601.20944
|
|
3010.0000 -127.04333 -123.73207 3.31125 2.14740 -123.48322 579.36488
|
|
3015.0000 -127.76746 -123.06959 4.69788 2.15375 -123.39473 583.97259
|
|
3020.0000 -128.08494 -124.74444 3.34050 2.12470 -123.79943 585.04141
|
|
3025.0000 -127.04273 -123.02592 4.01681 2.11723 -123.90358 567.10755
|
|
3030.0000 -127.97358 -124.04775 3.92582 2.17643 -123.07880 634.68981
|
|
3035.0000 -129.42606 -125.37576 4.05029 2.05785 -124.73071 547.33042
|
|
3040.0000 -128.44843 -124.56235 3.88608 2.04344 -124.93158 511.03579
|
|
3045.0000 -127.06263 -123.25899 3.80363 2.13046 -123.71922 606.53575
|
|
3050.0000 -128.40470 -123.89665 4.50805 2.12757 -123.75945 623.57019
|
|
3055.0000 -127.77429 -123.96786 3.80642 2.10606 -124.05914 598.69625
|
|
3060.0000 -127.84765 -123.57002 4.27762 2.10079 -124.13256 590.26646
|
|
3065.0000 -127.62160 -123.50400 4.11760 2.16292 -123.26694 623.97107
|
|
3070.0000 -127.87982 -124.33090 3.54892 2.08274 -124.38399 548.76969
|
|
3075.0000 -128.52677 -124.37018 4.15660 2.10114 -124.12770 584.44566
|
|
3080.0000 -127.77897 -123.42008 4.35889 2.14794 -123.47567 593.83844
|
|
3085.0000 -128.13333 -124.21997 3.91337 2.11172 -123.98028 611.48546
|
|
3090.0000 -128.07205 -123.94387 4.12818 2.08362 -124.37180 554.80278
|
|
3095.0000 -127.29646 -123.37625 3.92022 2.12499 -123.79542 587.11292
|
|
3100.0000 -127.38302 -123.39072 3.99229 2.17215 -123.13845 631.68567
|
|
3105.0000 -127.11892 -123.54284 3.57608 2.15468 -123.38176 612.82343
|
|
3110.0000 -128.16491 -124.18362 3.98129 2.09535 -124.20828 585.97138
|
|
3115.0000 -127.59306 -123.60798 3.98508 2.09150 -124.26202 584.02269
|
|
3120.0000 -127.41059 -123.61103 3.79956 2.11758 -123.89858 610.50654
|
|
3125.0000 -127.60637 -123.90048 3.70589 2.13727 -123.62433 605.02263
|
|
3130.0000 -128.31027 -124.17729 4.13298 2.10649 -124.05308 576.06490
|
|
3135.0000 -126.96623 -122.70568 4.26055 2.15385 -123.39339 621.59604
|
|
3140.0000 -127.81383 -123.07179 4.74203 2.19409 -122.83275 674.67314
|
|
3145.0000 -127.96205 -124.99832 2.96373 2.08133 -124.40359 557.46802
|
|
3150.0000 -128.23771 -124.71072 3.52699 2.03207 -125.08989 522.57319
|
|
3155.0000 -128.93903 -124.98661 3.95242 2.03554 -125.04166 520.48138
|
|
3160.0000 -128.57508 -124.94485 3.63023 2.01192 -125.37059 501.68828
|
|
3165.0000 -129.04379 -125.49895 3.54484 2.02599 -125.17465 509.23059
|
|
3170.0000 -127.62378 -123.64437 3.97941 2.08524 -124.34918 576.49257
|
|
3175.0000 -127.37407 -123.42778 3.94629 2.14977 -123.45019 608.92295
|
|
3180.0000 -127.73786 -123.77423 3.96363 2.13707 -123.62715 603.92614
|
|
3185.0000 -126.79660 -122.99670 3.79990 2.16817 -123.19385 608.92524
|
|
3190.0000 -128.17832 -123.36969 4.80862 2.15423 -123.38803 592.02171
|
|
3195.0000 -127.40860 -122.96772 4.44089 2.17759 -123.06257 630.42585
|
|
3200.0000 -127.28016 -123.56267 3.71750 2.19710 -122.79076 661.14747
|
|
3205.0000 -127.75760 -123.81632 3.94128 2.14754 -123.48119 626.09127
|
|
3210.0000 -128.01388 -123.45047 4.56342 2.11129 -123.98628 602.71631
|
|
3215.0000 -127.44256 -123.09430 4.34825 2.16144 -123.28756 643.17156
|
|
3220.0000 -127.06505 -122.47206 4.59299 2.20362 -122.70003 667.57938
|
|
3225.0000 -127.35966 -123.20851 4.15115 2.19529 -122.81602 648.18543
|
|
3230.0000 -127.05427 -122.90192 4.15235 2.17612 -123.08304 643.28370
|
|
3235.0000 -127.61605 -123.94854 3.66751 2.12130 -123.84687 560.38363
|
|
3240.0000 -127.80815 -123.90417 3.90398 2.10769 -124.03640 534.88326
|
|
3245.0000 -126.94506 -122.95835 3.98671 2.15380 -123.39405 577.61189
|
|
3250.0000 -128.05715 -122.71413 5.34303 2.18914 -122.90168 625.30186
|
|
MELTING PROCESS: loop number 14 T-loop= 641.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 641.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.61448 -1.65492 -3.59489
|
|
force_rgl> df(natom) -5.44312 -2.29590 -1.35538
|
|
3255.0000 -124.94859 -120.22896 4.71963 2.28014 -121.63392 699.28658
|
|
3260.0000 -125.71835 -121.22496 4.49339 2.32909 -120.95191 729.36732
|
|
3265.0000 -126.41374 -121.98477 4.42897 2.31746 -121.11401 746.01801
|
|
3270.0000 -127.09393 -123.16044 3.93350 2.23693 -122.23585 660.86725
|
|
3275.0000 -127.27665 -122.88259 4.39405 2.16505 -123.23723 607.34914
|
|
3280.0000 -128.01497 -123.47261 4.54236 2.19112 -122.87417 629.64512
|
|
3285.0000 -126.90588 -122.70277 4.20311 2.16903 -123.18184 634.97506
|
|
3290.0000 -126.88109 -122.21409 4.66700 2.20004 -122.74977 633.06590
|
|
3295.0000 -126.53551 -122.06111 4.47440 2.30319 -121.31274 701.51053
|
|
3300.0000 -127.74513 -123.17992 4.56520 2.22022 -122.46873 640.23657
|
|
3305.0000 -127.35171 -122.78439 4.56732 2.17137 -123.14922 620.85043
|
|
3310.0000 -127.11640 -122.73747 4.37894 2.20316 -122.70640 656.17411
|
|
3315.0000 -127.94328 -124.54541 3.39787 2.14447 -123.52401 612.05207
|
|
3320.0000 -128.20145 -123.50462 4.69683 2.12165 -123.84199 573.34839
|
|
3325.0000 -127.59058 -123.20517 4.38541 2.17122 -123.15134 624.99944
|
|
3330.0000 -127.38389 -123.85094 3.53295 2.10587 -124.06181 589.59654
|
|
3335.0000 -127.50473 -123.09097 4.41376 2.14235 -123.55353 601.73566
|
|
3340.0000 -126.61068 -121.58989 5.02079 2.24711 -122.09410 661.87866
|
|
3345.0000 -127.26966 -122.52814 4.74153 2.26049 -121.90762 691.90720
|
|
3350.0000 -127.03331 -122.35679 4.67653 2.21606 -122.52668 644.20669
|
|
3355.0000 -126.87238 -123.03448 3.83790 2.22573 -122.39194 660.17279
|
|
3360.0000 -126.42610 -122.94569 3.48042 2.17397 -123.11302 636.39289
|
|
3365.0000 -126.20190 -122.82589 3.37601 2.18878 -122.90664 623.25560
|
|
3370.0000 -126.42687 -121.88805 4.53882 2.22201 -122.44379 634.35157
|
|
3375.0000 -127.37453 -122.71955 4.65499 2.20753 -122.64546 657.44351
|
|
3380.0000 -127.11630 -122.49110 4.62520 2.20764 -122.64392 651.87481
|
|
3385.0000 -125.68815 -121.83136 3.85679 2.23535 -122.25791 683.52478
|
|
3390.0000 -125.98148 -121.22120 4.76027 2.31853 -121.09912 731.47310
|
|
3395.0000 -126.64565 -123.06735 3.57830 2.23420 -122.27397 691.64597
|
|
3400.0000 -126.88704 -123.03618 3.85086 2.18598 -122.94565 619.90632
|
|
3405.0000 -127.72352 -123.48678 4.23675 2.16244 -123.27370 620.78340
|
|
3410.0000 -126.35438 -121.98424 4.37014 2.20892 -122.62612 641.81863
|
|
3415.0000 -127.65064 -122.68218 4.96846 2.22596 -122.38873 651.48994
|
|
3420.0000 -127.85302 -123.77039 4.08263 2.18901 -122.90344 658.16536
|
|
3425.0000 -128.66263 -124.23738 4.42525 2.08542 -124.34663 616.48775
|
|
3430.0000 -127.36227 -122.99617 4.36611 2.14241 -123.55269 665.17736
|
|
3435.0000 -127.96204 -124.57462 3.38742 2.12741 -123.76176 602.66666
|
|
3440.0000 -126.87563 -122.57737 4.29827 2.17867 -123.04753 628.01398
|
|
3445.0000 -127.03692 -122.43294 4.60398 2.24286 -122.15330 700.67004
|
|
3450.0000 -126.74203 -122.03815 4.70387 2.23879 -122.20994 658.84302
|
|
3455.0000 -126.72587 -122.52682 4.19905 2.22172 -122.44775 639.90180
|
|
3460.0000 -128.18535 -124.02377 4.16158 2.16681 -123.21284 624.20671
|
|
3465.0000 -127.95037 -123.80745 4.14292 2.11206 -123.97551 593.40657
|
|
3470.0000 -128.17480 -123.30281 4.87198 2.14215 -123.55633 621.95793
|
|
3475.0000 -127.03217 -123.59034 3.44183 2.15928 -123.31773 608.78781
|
|
3480.0000 -128.62079 -124.62758 3.99321 2.08899 -124.29701 555.64667
|
|
3485.0000 -127.74096 -123.37091 4.37004 2.10579 -124.06296 593.48728
|
|
3490.0000 -127.24127 -123.29865 3.94261 2.14904 -123.46032 623.01538
|
|
3495.0000 -128.28987 -123.70844 4.58143 2.16412 -123.25024 649.48088
|
|
3500.0000 -126.00522 -121.81268 4.19253 2.17719 -123.06812 650.99405
|
|
MELTING PROCESS: loop number 15 T-loop= 666.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 666.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.73511 1.36504 1.16280
|
|
force_rgl> df(natom) 2.93775 0.70485 -0.13942
|
|
3505.0000 -127.78534 -123.33372 4.45161 2.21280 -122.57207 661.81062
|
|
3510.0000 -128.44852 -123.29446 5.15406 2.16070 -123.29796 628.08870
|
|
3515.0000 -126.72663 -121.88107 4.84557 2.25019 -122.05122 688.05749
|
|
3520.0000 -127.12715 -122.36041 4.76674 2.26930 -121.78492 720.27995
|
|
3525.0000 -127.23638 -123.40368 3.83270 2.17451 -123.10547 631.90512
|
|
3530.0000 -126.70519 -122.08348 4.62171 2.21177 -122.58642 647.91462
|
|
3535.0000 -126.97446 -121.60717 5.36729 2.28682 -121.54082 687.27691
|
|
3540.0000 -126.50714 -121.71324 4.79389 2.29910 -121.36980 721.82617
|
|
3545.0000 -127.92891 -124.25236 3.67656 2.15759 -123.34126 626.07217
|
|
3550.0000 -128.19033 -123.61559 4.57474 2.13380 -123.67269 607.58221
|
|
3555.0000 -127.97448 -124.29585 3.67863 2.11953 -123.87148 596.35925
|
|
3560.0000 -127.33051 -123.11950 4.21101 2.11293 -123.96336 575.30198
|
|
3565.0000 -126.34984 -121.75943 4.59041 2.23249 -122.29773 666.00759
|
|
3570.0000 -126.60783 -121.71242 4.89541 2.28108 -121.62084 717.49325
|
|
3575.0000 -126.49002 -123.38822 3.10179 2.22491 -122.40334 667.18769
|
|
3580.0000 -127.58433 -123.56728 4.01705 2.12175 -123.84057 594.90936
|
|
3585.0000 -128.28785 -124.59399 3.69386 2.13583 -123.64440 614.35019
|
|
3590.0000 -127.23710 -122.49865 4.73845 2.16467 -123.24254 634.46448
|
|
3595.0000 -127.58861 -122.50301 5.08560 2.23495 -122.26355 720.51370
|
|
3600.0000 -127.99267 -122.97877 5.01390 2.20005 -122.74967 660.92928
|
|
3605.0000 -127.23820 -122.21125 5.02695 2.20997 -122.61145 664.92304
|
|
3610.0000 -126.13561 -121.48501 4.65059 2.27467 -121.71012 658.28390
|
|
3615.0000 -127.04369 -122.94553 4.09816 2.18737 -122.92633 640.08792
|
|
3620.0000 -127.69975 -122.69850 5.00125 2.19308 -122.84677 629.44057
|
|
3625.0000 -126.73634 -122.66044 4.07589 2.19127 -122.87205 622.80667
|
|
3630.0000 -126.26850 -122.38753 3.88097 2.24659 -122.10132 674.34503
|
|
3635.0000 -126.58656 -121.77794 4.80862 2.24194 -122.16615 683.68754
|
|
3640.0000 -126.58966 -121.92377 4.66589 2.25962 -121.91983 699.86336
|
|
3645.0000 -126.38867 -121.30406 5.08460 2.26727 -121.81317 693.25310
|
|
3650.0000 -127.60097 -123.03211 4.56886 2.23244 -122.29844 684.35018
|
|
3655.0000 -127.64447 -122.56410 5.08037 2.20232 -122.71814 658.85473
|
|
3660.0000 -126.52148 -122.42582 4.09566 2.24563 -122.11465 683.57561
|
|
3665.0000 -126.71214 -122.48783 4.22431 2.24184 -122.16752 679.25399
|
|
3670.0000 -128.48051 -124.07938 4.40113 2.16771 -123.20027 642.12915
|
|
3675.0000 -126.84495 -123.25162 3.59333 2.15264 -123.41015 616.20320
|
|
3680.0000 -127.49841 -122.98345 4.51495 2.15432 -123.38684 632.09179
|
|
3685.0000 -127.30788 -121.99090 5.31698 2.21244 -122.57706 680.56912
|
|
3690.0000 -127.81785 -122.47062 5.34723 2.19710 -122.79076 674.73444
|
|
3695.0000 -126.28903 -122.24046 4.04857 2.20664 -122.65792 652.44469
|
|
3700.0000 -126.82247 -122.80068 4.02179 2.23554 -122.25528 672.17714
|
|
3705.0000 -126.26623 -122.02546 4.24077 2.26303 -121.87224 703.56075
|
|
3710.0000 -126.34928 -121.91158 4.43770 2.24559 -122.11523 683.40940
|
|
3715.0000 -128.13883 -123.57732 4.56152 2.20083 -122.73880 660.31296
|
|
3720.0000 -127.21910 -122.97220 4.24690 2.17327 -123.12275 643.56108
|
|
3725.0000 -127.25711 -122.75710 4.50000 2.19269 -122.85229 662.27673
|
|
3730.0000 -126.92865 -122.43309 4.49555 2.21555 -122.53377 675.38779
|
|
3735.0000 -126.74537 -122.27628 4.46910 2.24333 -122.14679 677.79550
|
|
3740.0000 -126.50902 -120.99639 5.51264 2.27537 -121.70042 716.42154
|
|
3745.0000 -126.12965 -122.18313 3.94652 2.28994 -121.49734 729.94224
|
|
3750.0000 -126.72438 -121.44227 5.28211 2.28829 -121.52033 751.15873
|
|
MELTING PROCESS: loop number 16 T-loop= 691.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 691.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.92119 0.50959 0.93552
|
|
force_rgl> df(natom) 3.20778 -0.89834 -0.52684
|
|
3755.0000 -126.00184 -122.01953 3.98231 2.24778 -122.08478 685.25485
|
|
3760.0000 -125.70167 -121.38073 4.32095 2.25427 -121.99432 667.59613
|
|
3765.0000 -126.62003 -121.81461 4.80541 2.28612 -121.55054 735.63545
|
|
3770.0000 -126.31801 -121.60134 4.71667 2.29078 -121.48571 716.86791
|
|
3775.0000 -126.18645 -121.29717 4.88928 2.30333 -121.31087 724.86726
|
|
3780.0000 -125.14705 -120.16703 4.98002 2.32508 -121.00787 727.71012
|
|
3785.0000 -125.98452 -120.61367 5.37085 2.36459 -120.45738 781.23862
|
|
3790.0000 -126.05196 -120.98502 5.06695 2.32607 -120.99401 749.53428
|
|
3795.0000 -127.01892 -121.74442 5.27450 2.34166 -120.77687 740.71922
|
|
3800.0000 -126.86406 -122.30423 4.55983 2.20930 -122.62088 645.99871
|
|
3805.0000 -126.76313 -121.31393 5.44920 2.26064 -121.90551 683.36646
|
|
3810.0000 -127.29032 -121.53964 5.75068 2.29256 -121.46089 707.35025
|
|
3815.0000 -127.32580 -122.40058 4.92522 2.25603 -121.96980 670.49618
|
|
3820.0000 -127.08532 -123.25974 3.82558 2.19718 -122.78965 644.88048
|
|
3825.0000 -126.92434 -122.95094 3.97340 2.21649 -122.52064 677.31118
|
|
3830.0000 -126.91710 -123.07123 3.84587 2.24001 -122.19300 679.05183
|
|
3835.0000 -125.84921 -121.14116 4.70805 2.21320 -122.56651 658.40192
|
|
3840.0000 -127.23377 -120.65806 6.57571 2.31122 -121.20088 706.85905
|
|
3845.0000 -126.77353 -121.45534 5.31819 2.28667 -121.54293 708.44194
|
|
3850.0000 -126.15340 -120.26710 5.88630 2.34803 -120.68810 751.94385
|
|
3855.0000 -124.99488 -119.30273 5.69215 2.41407 -119.76809 783.35255
|
|
3860.0000 -124.79740 -120.13231 4.66509 2.42505 -119.61503 792.21366
|
|
3865.0000 -125.64619 -120.81434 4.83185 2.38935 -120.11242 772.00109
|
|
3870.0000 -126.04425 -121.14270 4.90155 2.34095 -120.78679 743.86017
|
|
3875.0000 -125.81052 -121.68009 4.13043 2.26727 -121.81316 725.01294
|
|
3880.0000 -126.77173 -122.91251 3.85923 2.24949 -122.06086 702.21639
|
|
3885.0000 -126.10753 -120.87735 5.23018 2.28786 -121.52641 737.13859
|
|
3890.0000 -125.55609 -120.70241 4.85368 2.30759 -121.25144 715.46282
|
|
3895.0000 -126.82868 -121.70074 5.12794 2.34358 -120.75008 750.70420
|
|
3900.0000 -126.27699 -122.40262 3.87437 2.29080 -121.48541 719.61284
|
|
3905.0000 -126.44512 -122.26975 4.17538 2.25311 -122.01049 688.23072
|
|
3910.0000 -126.42727 -121.68044 4.74683 2.24347 -122.14478 684.69404
|
|
3915.0000 -126.46246 -121.50587 4.95658 2.28125 -121.61843 693.05481
|
|
3920.0000 -126.64535 -122.15320 4.49215 2.22305 -122.42923 661.75329
|
|
3925.0000 -127.24077 -122.39519 4.84558 2.19862 -122.76957 661.87515
|
|
3930.0000 -126.11154 -121.66597 4.44557 2.25106 -122.03900 711.12378
|
|
3935.0000 -127.34822 -122.23135 5.11687 2.26614 -121.82901 714.34124
|
|
3940.0000 -126.03760 -121.82842 4.20918 2.24844 -122.07554 684.71582
|
|
3945.0000 -124.95315 -121.36702 3.58613 2.30825 -121.24224 730.49371
|
|
3950.0000 -126.51754 -122.30363 4.21391 2.29017 -121.49414 694.72624
|
|
3955.0000 -126.90600 -122.83013 4.07588 2.21319 -122.56660 664.71562
|
|
3960.0000 -126.37721 -122.25024 4.12697 2.19054 -122.88221 639.01501
|
|
3965.0000 -125.92693 -121.43858 4.48835 2.27246 -121.74095 688.04869
|
|
3970.0000 -126.71491 -122.46477 4.25014 2.23382 -122.27926 643.96882
|
|
3975.0000 -126.85743 -122.33417 4.52327 2.24146 -122.17277 680.34433
|
|
3980.0000 -127.21603 -122.76085 4.45517 2.25558 -121.97602 661.70447
|
|
3985.0000 -127.08952 -123.02287 4.06665 2.16952 -123.17506 625.36858
|
|
3990.0000 -127.18119 -122.05740 5.12379 2.19850 -122.77135 655.43872
|
|
3995.0000 -127.26653 -122.02141 5.24511 2.23568 -122.25334 672.93292
|
|
4000.0000 -125.54808 -121.57407 3.97402 2.29954 -121.36365 713.10674
|
|
MELTING PROCESS: loop number 17 T-loop= 716.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 716.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.29664 0.47238 3.37555
|
|
force_rgl> df(natom) 1.78760 -1.56660 -0.79889
|
|
4005.0000 -126.59882 -122.07589 4.52292 2.27279 -121.73636 701.07000
|
|
4010.0000 -125.16152 -120.47359 4.68793 2.27140 -121.75565 698.71577
|
|
4015.0000 -126.24191 -121.77841 4.46350 2.29026 -121.49287 730.42954
|
|
4020.0000 -126.91352 -121.70554 5.20798 2.24589 -122.11101 672.61777
|
|
4025.0000 -126.96692 -121.52619 5.44073 2.26189 -121.88816 684.19695
|
|
4030.0000 -126.56125 -122.19251 4.36875 2.23089 -122.32004 687.83891
|
|
4035.0000 -125.80244 -120.29697 5.50547 2.33151 -120.91823 742.56539
|
|
4040.0000 -126.98818 -122.04351 4.94467 2.33626 -120.85202 778.41259
|
|
4045.0000 -126.06817 -121.10053 4.96764 2.25403 -121.99770 699.66746
|
|
4050.0000 -127.40081 -121.76492 5.63589 2.29349 -121.44791 755.85107
|
|
4055.0000 -126.05386 -121.50490 4.54896 2.26044 -121.90839 669.02789
|
|
4060.0000 -124.27039 -119.41161 4.85878 2.35403 -120.60448 761.51402
|
|
4065.0000 -125.83388 -121.02272 4.81117 2.41405 -119.76832 817.27791
|
|
4070.0000 -125.48931 -121.06186 4.42745 2.32537 -121.00381 743.58464
|
|
4075.0000 -127.02388 -121.72005 5.30382 2.33398 -120.88378 753.91849
|
|
4080.0000 -125.54038 -121.20123 4.33915 2.29273 -121.45845 733.61754
|
|
4085.0000 -126.17411 -121.37580 4.79831 2.29607 -121.41203 711.74504
|
|
4090.0000 -125.32848 -120.74234 4.58614 2.30422 -121.29844 723.40634
|
|
4095.0000 -126.27855 -121.70110 4.57745 2.30681 -121.26234 722.30442
|
|
4100.0000 -125.72362 -120.89639 4.82723 2.30491 -121.28885 735.54920
|
|
4105.0000 -124.98835 -120.67416 4.31419 2.37891 -120.25788 779.31594
|
|
4110.0000 -125.00094 -120.57677 4.42418 2.37547 -120.30586 770.65583
|
|
4115.0000 -126.09752 -121.11319 4.98433 2.28965 -121.50148 685.93255
|
|
4120.0000 -126.52925 -121.49103 5.03822 2.29700 -121.39898 724.82185
|
|
4125.0000 -125.75461 -120.78727 4.96734 2.28908 -121.50932 724.17611
|
|
4130.0000 -126.14600 -121.02663 5.11937 2.31179 -121.19303 744.47717
|
|
4135.0000 -125.33238 -120.56189 4.77049 2.35153 -120.63939 753.00213
|
|
4140.0000 -126.09573 -120.99960 5.09613 2.31570 -121.13844 763.83923
|
|
4145.0000 -125.90952 -120.19324 5.71628 2.34539 -120.72484 748.67814
|
|
4150.0000 -125.45369 -119.01236 6.44133 2.39277 -120.06477 794.71388
|
|
4155.0000 -126.23507 -120.65553 5.57954 2.39138 -120.08420 776.54899
|
|
4160.0000 -126.06685 -121.72210 4.34475 2.26783 -121.80544 691.01713
|
|
4165.0000 -126.56553 -122.31226 4.25327 2.28573 -121.55598 694.78535
|
|
4170.0000 -126.77677 -121.79790 4.97887 2.27102 -121.76103 700.51795
|
|
4175.0000 -126.69924 -122.00231 4.69693 2.29163 -121.47378 748.94618
|
|
4180.0000 -126.14402 -121.70892 4.43510 2.26871 -121.79317 732.24599
|
|
4185.0000 -127.17084 -122.06088 5.10996 2.23190 -122.30602 665.98273
|
|
4190.0000 -126.62543 -121.78729 4.83813 2.25961 -121.91995 703.58729
|
|
4195.0000 -125.91789 -121.71970 4.19819 2.27812 -121.66206 687.67633
|
|
4200.0000 -125.97142 -120.96161 5.00981 2.27374 -121.72308 678.51487
|
|
4205.0000 -125.04939 -120.91798 4.13141 2.31537 -121.14309 703.69218
|
|
4210.0000 -127.42686 -121.88392 5.54294 2.32223 -121.04756 734.99220
|
|
4215.0000 -126.55125 -122.03500 4.51624 2.22223 -122.44064 678.66344
|
|
4220.0000 -127.09482 -122.67963 4.41519 2.25177 -122.02912 671.91654
|
|
4225.0000 -126.82797 -121.11040 5.71758 2.30363 -121.30672 725.88367
|
|
4230.0000 -126.95229 -122.04706 4.90523 2.28179 -121.61096 704.47869
|
|
4235.0000 -127.51379 -122.39983 5.11397 2.23742 -122.22907 680.17988
|
|
4240.0000 -127.26671 -122.69893 4.56778 2.21342 -122.56340 647.44357
|
|
4245.0000 -127.39491 -123.08786 4.30705 2.17060 -123.16002 638.43231
|
|
4250.0000 -127.59603 -123.11051 4.48552 2.14656 -123.49485 627.06580
|
|
MELTING PROCESS: loop number 18 T-loop= 741.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 741.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.67313 0.03321 -1.77485
|
|
force_rgl> df(natom) -0.03308 0.54002 0.32292
|
|
4255.0000 -126.46793 -121.78994 4.67799 2.18761 -122.92306 646.93899
|
|
4260.0000 -124.91648 -120.48984 4.42664 2.32257 -121.04285 746.74688
|
|
4265.0000 -126.03644 -120.74542 5.29102 2.36428 -120.46169 753.64197
|
|
4270.0000 -126.20815 -121.32292 4.88523 2.30948 -121.22518 740.26746
|
|
4275.0000 -125.31611 -120.65429 4.66182 2.34090 -120.78749 760.08489
|
|
4280.0000 -125.21718 -120.10039 5.11678 2.37918 -120.25409 808.85588
|
|
4285.0000 -125.93059 -121.46141 4.46918 2.30275 -121.31885 725.97079
|
|
4290.0000 -126.14969 -120.66138 5.48831 2.35760 -120.55476 735.94700
|
|
4295.0000 -126.10029 -121.35590 4.74439 2.34675 -120.70595 764.81328
|
|
4300.0000 -125.83515 -120.94542 4.88972 2.31196 -121.19067 749.61122
|
|
4305.0000 -125.95658 -120.24490 5.71168 2.34201 -120.77191 749.30634
|
|
4310.0000 -126.33316 -121.64381 4.68934 2.33093 -120.92632 750.09761
|
|
4315.0000 -125.89423 -119.63794 6.25628 2.33544 -120.86353 785.13971
|
|
4320.0000 -125.93597 -121.07618 4.85978 2.37875 -120.26010 782.15589
|
|
4325.0000 -125.84770 -120.70642 5.14129 2.34440 -120.73872 764.86819
|
|
4330.0000 -124.99136 -119.72565 5.26570 2.41843 -119.70737 826.38099
|
|
4335.0000 -124.82176 -119.48452 5.33724 2.39523 -120.03050 798.64984
|
|
4340.0000 -125.78932 -121.42079 4.36853 2.36724 -120.42041 778.82372
|
|
4345.0000 -126.39864 -121.62718 4.77145 2.29325 -121.45130 722.83946
|
|
4350.0000 -126.25225 -121.62082 4.63144 2.29050 -121.48953 710.93186
|
|
4355.0000 -126.79185 -121.24786 5.54399 2.31636 -121.12928 735.09444
|
|
4360.0000 -126.99842 -121.46523 5.53318 2.29519 -121.42430 738.98081
|
|
4365.0000 -126.96375 -122.44923 4.51452 2.25136 -122.03490 683.27392
|
|
4370.0000 -124.85226 -121.32775 3.52451 2.25376 -122.00137 680.85528
|
|
4375.0000 -125.75044 -120.19831 5.55213 2.34806 -120.68765 738.02809
|
|
4380.0000 -125.52076 -120.34580 5.17496 2.37694 -120.28527 787.31856
|
|
4385.0000 -126.04841 -121.51640 4.53202 2.34444 -120.73806 770.00900
|
|
4390.0000 -127.04272 -122.19622 4.84650 2.30065 -121.34823 733.84522
|
|
4395.0000 -125.82157 -121.34414 4.47744 2.27761 -121.66911 732.20639
|
|
4400.0000 -125.61737 -120.94330 4.67407 2.30449 -121.29467 735.88165
|
|
4405.0000 -124.63267 -118.84231 5.79035 2.39689 -120.00743 797.96883
|
|
4410.0000 -125.42805 -120.23443 5.19362 2.40023 -119.96089 783.98153
|
|
4415.0000 -123.75482 -120.48300 3.27183 2.33130 -120.92110 733.85227
|
|
4420.0000 -125.99419 -119.90954 6.08465 2.38946 -120.11086 754.11611
|
|
4425.0000 -126.00862 -120.54481 5.46381 2.41657 -119.73322 809.34736
|
|
4430.0000 -124.78048 -119.08619 5.69429 2.39353 -120.05414 780.75622
|
|
4435.0000 -124.98087 -118.91863 6.06224 2.49414 -118.65255 863.16943
|
|
4440.0000 -125.04491 -120.16904 4.87587 2.43085 -119.53427 831.50893
|
|
4445.0000 -125.76737 -121.16296 4.60440 2.28514 -121.56419 689.05802
|
|
4450.0000 -125.87235 -120.85568 5.01667 2.31850 -121.09947 750.41871
|
|
4455.0000 -126.94808 -122.18318 4.76490 2.29093 -121.48354 705.33153
|
|
4460.0000 -127.79511 -122.98297 4.81214 2.17915 -123.04090 645.77622
|
|
4465.0000 -127.37327 -121.53164 5.84163 2.24996 -122.05436 699.93029
|
|
4470.0000 -126.96070 -122.50446 4.45624 2.23277 -122.29383 707.65466
|
|
4475.0000 -126.69954 -122.05671 4.64283 2.21443 -122.54933 664.54808
|
|
4480.0000 -126.03387 -121.75873 4.27515 2.22580 -122.39091 682.36714
|
|
4485.0000 -125.66476 -120.63708 5.02768 2.35817 -120.54688 771.87197
|
|
4490.0000 -124.80264 -119.65447 5.14817 2.37192 -120.35529 780.14726
|
|
4495.0000 -125.78474 -120.53600 5.24874 2.42122 -119.66839 795.73444
|
|
4500.0000 -125.91927 -120.94843 4.97084 2.31117 -121.20156 712.78737
|
|
MELTING PROCESS: loop number 19 T-loop= 766.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 766.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.27707 -2.34793 3.16563
|
|
force_rgl> df(natom) -1.50047 -1.32534 0.53232
|
|
4505.0000 -126.67396 -121.61526 5.05870 2.32674 -120.98469 743.33024
|
|
4510.0000 -126.14736 -122.00946 4.13791 2.27386 -121.72146 693.16690
|
|
4515.0000 -124.74935 -120.11232 4.63703 2.29875 -121.37458 719.68230
|
|
4520.0000 -126.06980 -121.31869 4.75111 2.38782 -120.13378 804.92356
|
|
4525.0000 -126.86601 -121.27809 5.58792 2.33406 -120.88273 737.16939
|
|
4530.0000 -126.67955 -122.06117 4.61838 2.26395 -121.85949 707.54469
|
|
4535.0000 -125.48133 -121.18318 4.29814 2.26829 -121.79900 698.89973
|
|
4540.0000 -125.68487 -120.44265 5.24222 2.33581 -120.85827 720.72851
|
|
4545.0000 -125.56191 -119.25863 6.30329 2.39793 -119.99296 801.80962
|
|
4550.0000 -124.72654 -118.92028 5.80627 2.48438 -118.78848 874.34983
|
|
4555.0000 -124.97736 -118.84338 6.13398 2.45423 -119.20852 855.45996
|
|
4560.0000 -126.20224 -120.93718 5.26506 2.31409 -121.16098 710.08557
|
|
4565.0000 -125.31349 -120.42926 4.88423 2.32270 -121.04094 701.36797
|
|
4570.0000 -125.25319 -120.26049 4.99270 2.37567 -120.30309 753.09598
|
|
4575.0000 -125.71975 -120.74731 4.97243 2.37567 -120.30304 765.09984
|
|
4580.0000 -124.90282 -119.63765 5.26517 2.35120 -120.64393 738.90415
|
|
4585.0000 -125.71993 -119.72306 5.99687 2.37372 -120.33015 788.40156
|
|
4590.0000 -126.38984 -120.79980 5.59004 2.34563 -120.72148 789.94470
|
|
4595.0000 -126.35314 -121.21157 5.14157 2.32524 -121.00564 758.02020
|
|
4600.0000 -125.35993 -119.83678 5.52316 2.34475 -120.73376 704.53405
|
|
4605.0000 -124.44760 -118.64062 5.80698 2.43797 -119.43509 808.75648
|
|
4610.0000 -126.56223 -121.51809 5.04414 2.39072 -120.09340 802.42654
|
|
4615.0000 -125.29073 -119.61836 5.67237 2.33441 -120.87779 729.41787
|
|
4620.0000 -125.60496 -119.66613 5.93884 2.44388 -119.35280 831.07695
|
|
4625.0000 -125.84799 -120.82215 5.02584 2.37682 -120.28701 805.51226
|
|
4630.0000 -124.57886 -121.06545 3.51341 2.35604 -120.57655 751.10272
|
|
4635.0000 -124.81324 -119.65812 5.15512 2.41725 -119.72372 784.34451
|
|
4640.0000 -125.08107 -119.54278 5.53829 2.46131 -119.10995 792.61207
|
|
4645.0000 -124.81298 -120.22779 4.58519 2.40658 -119.87244 802.40063
|
|
4650.0000 -125.94902 -120.17873 5.77030 2.37749 -120.27766 785.85253
|
|
4655.0000 -124.61290 -119.09775 5.51515 2.43243 -119.51227 826.93462
|
|
4660.0000 -126.02046 -120.77648 5.24398 2.37856 -120.26280 790.37508
|
|
4665.0000 -126.16262 -120.48248 5.68014 2.36875 -120.39949 791.00649
|
|
4670.0000 -126.15420 -120.30275 5.85145 2.38380 -120.18980 792.09771
|
|
4675.0000 -125.71297 -120.34953 5.36344 2.30890 -121.23320 742.85010
|
|
4680.0000 -124.59278 -118.92098 5.67181 2.43858 -119.42660 848.12866
|
|
4685.0000 -125.41022 -120.68889 4.72133 2.39736 -120.00083 801.07105
|
|
4690.0000 -124.98722 -118.68522 6.30200 2.44710 -119.30786 857.33927
|
|
4695.0000 -125.40825 -121.12143 4.28682 2.40245 -119.92993 816.21076
|
|
4700.0000 -126.11218 -120.70053 5.41165 2.29599 -121.41304 751.72904
|
|
4705.0000 -125.93356 -121.77372 4.15984 2.32253 -121.04331 754.04536
|
|
4710.0000 -125.68659 -120.77071 4.91588 2.32328 -121.03286 723.55713
|
|
4715.0000 -124.82059 -119.61825 5.20234 2.40096 -119.95073 786.37206
|
|
4720.0000 -125.44183 -119.96267 5.47916 2.45705 -119.16926 837.55589
|
|
4725.0000 -127.05868 -121.41281 5.64587 2.34841 -120.68275 750.61842
|
|
4730.0000 -125.64470 -121.27194 4.37276 2.32983 -120.94161 752.42065
|
|
4735.0000 -127.00373 -122.32038 4.68335 2.27896 -121.65042 727.61760
|
|
4740.0000 -125.74352 -121.30774 4.43578 2.28384 -121.58235 711.06431
|
|
4745.0000 -126.58678 -121.47387 5.11291 2.32968 -120.94376 725.23764
|
|
4750.0000 -125.77753 -121.95997 3.81755 2.34968 -120.66512 744.07901
|
|
MELTING PROCESS: loop number 20 T-loop= 791.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 791.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.83429 0.31210 1.03583
|
|
force_rgl> df(natom) -1.88984 0.72342 -1.78579
|
|
4755.0000 -126.52180 -122.09058 4.43121 2.27625 -121.68809 696.28360
|
|
4760.0000 -126.21087 -121.59676 4.61412 2.28630 -121.54808 719.41180
|
|
4765.0000 -126.14114 -121.38644 4.75471 2.34636 -120.71130 756.34982
|
|
4770.0000 -125.56580 -119.86473 5.70107 2.41186 -119.79887 816.46981
|
|
4775.0000 -125.77496 -119.65128 6.12368 2.44809 -119.29403 863.26591
|
|
4780.0000 -124.79823 -119.95538 4.84285 2.45792 -119.15721 856.85982
|
|
4785.0000 -125.20676 -120.57629 4.63048 2.31681 -121.12301 744.19077
|
|
4790.0000 -125.96458 -119.62414 6.34044 2.40428 -119.90438 818.11748
|
|
4795.0000 -125.22760 -119.28244 5.94516 2.47481 -118.92182 868.70204
|
|
4800.0000 -125.14858 -120.12725 5.02133 2.38006 -120.24187 774.68509
|
|
4805.0000 -124.50870 -119.61712 4.89158 2.44535 -119.33228 833.77472
|
|
4810.0000 -125.34541 -120.23402 5.11139 2.38311 -120.19932 773.46551
|
|
4815.0000 -124.82563 -119.57535 5.25029 2.43139 -119.52671 797.12437
|
|
4820.0000 -125.81449 -119.88793 5.92656 2.38965 -120.10823 793.45552
|
|
4825.0000 -124.24581 -118.72200 5.52381 2.42433 -119.62506 821.22863
|
|
4830.0000 -126.15989 -119.87471 6.28517 2.44950 -119.27448 808.57183
|
|
4835.0000 -124.94613 -120.06001 4.88612 2.35298 -120.61916 794.52406
|
|
4840.0000 -126.04551 -120.60034 5.44517 2.33322 -120.89439 747.15001
|
|
4845.0000 -125.36613 -119.60806 5.75807 2.38399 -120.18716 799.88903
|
|
4850.0000 -123.79162 -119.34873 4.44288 2.39905 -119.97737 793.81116
|
|
4855.0000 -125.56768 -120.57691 4.99077 2.42570 -119.60605 822.53455
|
|
4860.0000 -126.47347 -120.96266 5.51081 2.27126 -121.75762 721.62453
|
|
4865.0000 -125.72329 -120.96690 4.75639 2.33784 -120.83006 753.22524
|
|
4870.0000 -126.62004 -121.35699 5.26305 2.26503 -121.84440 719.45863
|
|
4875.0000 -126.51546 -121.75718 4.75828 2.28336 -121.58908 701.61430
|
|
4880.0000 -125.47123 -120.66542 4.80581 2.34272 -120.76201 721.28921
|
|
4885.0000 -125.08314 -120.36762 4.71552 2.35316 -120.61659 739.49970
|
|
4890.0000 -125.95115 -120.88465 5.06650 2.37881 -120.25921 781.28558
|
|
4895.0000 -125.61838 -118.69724 6.92115 2.42747 -119.58141 838.91115
|
|
4900.0000 -125.68950 -120.19998 5.48951 2.43766 -119.43944 837.42980
|
|
4905.0000 -125.84586 -120.06915 5.77671 2.37955 -120.24899 765.02248
|
|
4910.0000 -124.77424 -120.04400 4.73024 2.35054 -120.65311 740.11447
|
|
4915.0000 -125.17967 -119.49513 5.68454 2.44098 -119.39310 796.15798
|
|
4920.0000 -126.19106 -120.14106 6.05000 2.40356 -119.91445 827.87759
|
|
4925.0000 -125.82672 -120.24761 5.57911 2.34443 -120.73829 735.78388
|
|
4930.0000 -124.85369 -119.06952 5.78418 2.45079 -119.25652 826.74540
|
|
4935.0000 -124.73897 -118.40193 6.33704 2.51502 -118.36167 883.11404
|
|
4940.0000 -125.81996 -120.36093 5.45903 2.40581 -119.88311 798.80361
|
|
4945.0000 -125.25526 -120.78935 4.46590 2.35459 -120.59667 791.69232
|
|
4950.0000 -126.58293 -119.88528 6.69765 2.36289 -120.48103 796.38491
|
|
4955.0000 -126.98186 -122.07199 4.90987 2.31182 -121.19250 770.55644
|
|
4960.0000 -126.38360 -120.74872 5.63488 2.29956 -121.36335 739.48380
|
|
4965.0000 -126.40285 -120.38689 6.01595 2.39698 -120.00618 778.70994
|
|
4970.0000 -125.33738 -121.21130 4.12608 2.35915 -120.53321 761.49266
|
|
4975.0000 -126.05657 -121.27694 4.77962 2.33198 -120.91163 755.06731
|
|
4980.0000 -125.05960 -120.17980 4.87981 2.35899 -120.53544 739.83265
|
|
4985.0000 -125.22244 -119.02448 6.19796 2.42492 -119.61683 817.37450
|
|
4990.0000 -124.60316 -119.03875 5.56441 2.42792 -119.57514 818.76330
|
|
4995.0000 -124.02622 -118.32708 5.69913 2.42735 -119.58306 801.80447
|
|
5000.0000 -124.55608 -119.27181 5.28428 2.48799 -118.73821 901.60714
|
|
MELTING PROCESS: loop number 21 T-loop= 816.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 816.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.86106 -1.00971 -1.31754
|
|
force_rgl> df(natom) -2.16189 0.99274 0.47697
|
|
5005.0000 -123.41913 -117.69718 5.72195 2.54646 -117.92363 902.42976
|
|
5010.0000 -126.15143 -119.34747 6.80397 2.49469 -118.64492 876.83513
|
|
5015.0000 -125.00450 -119.58951 5.41499 2.43124 -119.52880 843.37704
|
|
5020.0000 -124.91888 -120.31148 4.60740 2.36621 -120.43482 779.99216
|
|
5025.0000 -124.70377 -119.33343 5.37035 2.37994 -120.24347 770.19236
|
|
5030.0000 -125.67379 -120.84413 4.82966 2.38299 -120.20099 758.06943
|
|
5035.0000 -124.94792 -119.59814 5.34978 2.36485 -120.45382 786.48264
|
|
5040.0000 -124.68422 -118.67577 6.00845 2.44684 -119.31157 849.24154
|
|
5045.0000 -125.25046 -118.96825 6.28221 2.48849 -118.73130 851.20670
|
|
5050.0000 -125.90071 -120.12002 5.78069 2.40919 -119.83607 811.17902
|
|
5055.0000 -125.83312 -119.46459 6.36854 2.35631 -120.57271 777.00504
|
|
5060.0000 -125.56861 -119.10239 6.46623 2.42778 -119.57704 804.68710
|
|
5065.0000 -125.44333 -119.70137 5.74196 2.38256 -120.20708 787.65106
|
|
5070.0000 -126.05252 -120.62441 5.42811 2.42212 -119.65584 813.38554
|
|
5075.0000 -124.54876 -119.62545 4.92331 2.37470 -120.31660 787.81160
|
|
5080.0000 -125.46558 -119.26207 6.20351 2.42806 -119.57320 815.27559
|
|
5085.0000 -124.79844 -119.73273 5.06570 2.42576 -119.60524 836.63148
|
|
5090.0000 -125.17724 -120.49193 4.68532 2.41522 -119.75205 772.10752
|
|
5095.0000 -124.95285 -120.09087 4.86198 2.37704 -120.28397 780.03968
|
|
5100.0000 -124.63780 -120.56394 4.07386 2.40545 -119.88820 812.22552
|
|
5105.0000 -124.51466 -119.79670 4.71796 2.42950 -119.55306 774.21500
|
|
5110.0000 -124.99632 -120.23175 4.76457 2.38443 -120.18093 751.65504
|
|
5115.0000 -125.45347 -120.12488 5.32859 2.41749 -119.72043 804.19414
|
|
5120.0000 -124.31361 -119.46482 4.84880 2.42393 -119.63065 831.16551
|
|
5125.0000 -125.55140 -120.07166 5.47973 2.43081 -119.53482 822.32116
|
|
5130.0000 -124.43581 -118.44058 5.99523 2.44252 -119.37166 799.05038
|
|
5135.0000 -125.14456 -118.99095 6.15361 2.49308 -118.66734 870.03229
|
|
5140.0000 -125.30960 -119.23625 6.07335 2.47977 -118.85268 843.76625
|
|
5145.0000 -125.25713 -119.61326 5.64387 2.43262 -119.50962 829.20949
|
|
5150.0000 -126.03864 -120.22626 5.81238 2.42560 -119.60736 798.76833
|
|
5155.0000 -125.65549 -120.10412 5.55137 2.41839 -119.70790 814.02690
|
|
5160.0000 -126.09828 -121.14738 4.95090 2.34169 -120.77642 760.32093
|
|
5165.0000 -125.23201 -120.05932 5.17269 2.41666 -119.73203 825.39396
|
|
5170.0000 -126.22940 -120.64301 5.58638 2.42513 -119.61392 811.55978
|
|
5175.0000 -124.51895 -119.50257 5.01638 2.42099 -119.67161 813.74358
|
|
5180.0000 -123.98597 -118.42886 5.55711 2.44273 -119.36873 821.33046
|
|
5185.0000 -123.86710 -117.84016 6.02694 2.54998 -117.87462 900.74991
|
|
5190.0000 -125.02757 -120.05416 4.97341 2.44185 -119.38098 826.95452
|
|
5195.0000 -126.79363 -120.50584 6.28779 2.40189 -119.93767 795.87140
|
|
5200.0000 -124.47958 -118.50795 5.97162 2.44001 -119.40663 824.31768
|
|
5205.0000 -124.63451 -120.23437 4.40014 2.42488 -119.61739 805.55193
|
|
5210.0000 -123.89007 -119.03174 4.85834 2.44308 -119.36392 812.14954
|
|
5215.0000 -125.80354 -121.14513 4.65841 2.42507 -119.61475 833.09425
|
|
5220.0000 -124.72097 -118.94988 5.77109 2.41912 -119.69764 839.11864
|
|
5225.0000 -125.94544 -119.35716 6.58828 2.42201 -119.65743 798.08888
|
|
5230.0000 -125.43920 -119.94258 5.49662 2.46384 -119.07473 841.93925
|
|
5235.0000 -125.08032 -120.31902 4.76130 2.37686 -120.28638 763.97032
|
|
5240.0000 -125.35578 -119.64743 5.70835 2.39525 -120.03026 782.45312
|
|
5245.0000 -123.88673 -118.84283 5.04391 2.45422 -119.20873 847.23459
|
|
5250.0000 -123.32514 -117.84530 5.47984 2.47047 -118.98224 866.86565
|
|
MELTING PROCESS: loop number 22 T-loop= 841.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 841.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.73461 -3.79483 -4.70056
|
|
force_rgl> df(natom) 1.71033 -0.42429 -6.47244
|
|
5255.0000 -124.65923 -119.59668 5.06255 2.45858 -119.14797 795.02300
|
|
5260.0000 -124.87396 -118.54104 6.33293 2.43712 -119.44691 820.11538
|
|
5265.0000 -124.91310 -118.25724 6.65586 2.53762 -118.04679 882.93980
|
|
5270.0000 -125.34657 -120.09799 5.24858 2.45141 -119.24784 836.14593
|
|
5275.0000 -124.89140 -119.64244 5.24896 2.43592 -119.46364 839.12674
|
|
5280.0000 -125.68968 -120.39088 5.29880 2.39650 -120.01289 808.16044
|
|
5285.0000 -125.58065 -119.29707 6.28358 2.38462 -120.17834 806.14684
|
|
5290.0000 -127.43420 -121.43675 5.99745 2.36945 -120.38962 783.07504
|
|
5295.0000 -125.98201 -120.97852 5.00349 2.32299 -121.03691 758.36359
|
|
5300.0000 -123.85079 -118.66602 5.18477 2.40856 -119.84476 819.50160
|
|
5305.0000 -125.17547 -119.20012 5.97534 2.47057 -118.98097 860.32133
|
|
5310.0000 -124.19762 -118.86386 5.33376 2.44735 -119.30442 845.21358
|
|
5315.0000 -123.82144 -117.92627 5.89517 2.48236 -118.81665 836.13748
|
|
5320.0000 -124.51218 -118.03592 6.47626 2.51272 -118.39369 892.49054
|
|
5325.0000 -124.64021 -119.03181 5.60840 2.53283 -118.11350 910.26857
|
|
5330.0000 -124.96098 -119.65820 5.30278 2.47094 -118.97579 840.16885
|
|
5335.0000 -127.47445 -121.83404 5.64042 2.36780 -120.41268 814.80640
|
|
5340.0000 -124.58138 -119.82495 4.75643 2.35605 -120.57640 776.84646
|
|
5345.0000 -125.38341 -120.10256 5.28085 2.39231 -120.07118 807.84812
|
|
5350.0000 -124.58067 -118.60578 5.97489 2.46350 -119.07942 860.01843
|
|
5355.0000 -125.66194 -119.60668 6.05526 2.49336 -118.66337 867.29588
|
|
5360.0000 -125.32699 -119.59550 5.73149 2.42303 -119.64320 818.30888
|
|
5365.0000 -123.59700 -118.59879 4.99820 2.46478 -119.06152 828.57036
|
|
5370.0000 -124.90552 -120.20725 4.69828 2.48655 -118.75830 838.79055
|
|
5375.0000 -125.64789 -120.02016 5.62773 2.40365 -119.91324 774.85806
|
|
5380.0000 -125.64785 -119.95353 5.69432 2.40599 -119.88056 786.58962
|
|
5385.0000 -125.77817 -121.48725 4.29092 2.39663 -120.01096 802.08001
|
|
5390.0000 -126.12702 -121.16090 4.96612 2.31124 -121.20058 755.73795
|
|
5395.0000 -126.82534 -122.43198 4.39335 2.29702 -121.39876 748.49990
|
|
5400.0000 -126.24458 -120.74767 5.49691 2.25555 -121.97650 707.80795
|
|
5405.0000 -125.41148 -118.80923 6.60224 2.39324 -120.05829 814.62106
|
|
5410.0000 -124.62990 -118.27108 6.35882 2.49468 -118.64507 891.07818
|
|
5415.0000 -123.30009 -117.71279 5.58730 2.52749 -118.18796 882.79799
|
|
5420.0000 -122.48481 -116.79152 5.69329 2.58318 -117.41204 905.86297
|
|
5425.0000 -122.63425 -116.99316 5.64108 2.60101 -117.16367 901.69301
|
|
5430.0000 -125.07197 -118.10536 6.96660 2.53125 -118.13548 880.33803
|
|
5435.0000 -124.67468 -118.60306 6.07162 2.50995 -118.43222 886.43155
|
|
5440.0000 -125.41682 -119.91426 5.50256 2.44458 -119.34300 846.93915
|
|
5445.0000 -124.75253 -119.49265 5.25989 2.46314 -119.08442 851.42278
|
|
5450.0000 -124.12446 -118.39447 5.72999 2.49001 -118.71009 856.35051
|
|
5455.0000 -123.44674 -117.59043 5.85632 2.49475 -118.64405 857.80157
|
|
5460.0000 -124.54285 -118.87565 5.66721 2.49791 -118.60000 841.40086
|
|
5465.0000 -124.24886 -118.30736 5.94151 2.50319 -118.52639 851.75665
|
|
5470.0000 -124.59117 -117.85799 6.73319 2.54153 -117.99238 890.33902
|
|
5475.0000 -124.41978 -119.06683 5.35295 2.48272 -118.81165 848.18169
|
|
5480.0000 -124.49103 -119.36725 5.12378 2.41969 -119.68978 829.23238
|
|
5485.0000 -124.94736 -118.57642 6.37095 2.42182 -119.66003 836.70770
|
|
5490.0000 -125.99140 -121.03222 4.95918 2.43159 -119.52392 840.61864
|
|
5495.0000 -124.24250 -119.89254 4.34995 2.39805 -119.99127 813.11762
|
|
5500.0000 -124.28043 -118.91411 5.36632 2.46277 -119.08953 870.60509
|
|
MELTING PROCESS: loop number 23 T-loop= 866.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 866.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.46901 -1.33765 -0.17009
|
|
force_rgl> df(natom) 1.71148 -0.90486 -0.28978
|
|
5505.0000 -124.08879 -118.77603 5.31276 2.43696 -119.44916 812.60132
|
|
5510.0000 -125.30938 -119.44869 5.86069 2.49592 -118.62774 865.57520
|
|
5515.0000 -125.34029 -119.74634 5.59395 2.45973 -119.13190 849.09195
|
|
5520.0000 -125.60439 -119.27586 6.32853 2.41445 -119.76279 828.91184
|
|
5525.0000 -124.99381 -119.63695 5.35686 2.44022 -119.40367 846.18412
|
|
5530.0000 -124.54235 -119.67565 4.86670 2.39296 -120.06210 829.51193
|
|
5535.0000 -124.96168 -118.95933 6.00234 2.44711 -119.30775 842.86238
|
|
5540.0000 -124.96532 -119.84629 5.11903 2.40029 -119.96002 817.24270
|
|
5545.0000 -125.73854 -120.53320 5.20534 2.38022 -120.23967 780.25776
|
|
5550.0000 -124.73492 -118.71575 6.01917 2.47127 -118.97122 843.94420
|
|
5555.0000 -124.21014 -117.52452 6.68563 2.57087 -117.58361 928.12298
|
|
5560.0000 -124.57446 -118.44330 6.13116 2.52809 -118.17950 885.42801
|
|
5565.0000 -123.97808 -117.55474 6.42334 2.55537 -117.79944 886.92895
|
|
5570.0000 -124.11600 -118.70565 5.41035 2.57341 -117.54817 928.70140
|
|
5575.0000 -125.04304 -117.95192 7.09112 2.48776 -118.74149 891.03458
|
|
5580.0000 -124.32315 -118.94788 5.37527 2.53913 -118.02572 881.14261
|
|
5585.0000 -124.29024 -117.65207 6.63817 2.46798 -119.01699 856.45473
|
|
5590.0000 -123.73812 -117.78075 5.95737 2.51901 -118.30601 893.21566
|
|
5595.0000 -125.43424 -118.75394 6.68030 2.52423 -118.23332 897.08506
|
|
5600.0000 -124.72972 -118.75516 5.97456 2.48794 -118.73889 879.86536
|
|
5605.0000 -124.93208 -117.49367 7.43841 2.54153 -117.99235 895.75396
|
|
5610.0000 -125.57728 -118.68276 6.89452 2.48961 -118.71567 860.10454
|
|
5615.0000 -124.95359 -118.40968 6.54391 2.48328 -118.80389 883.48940
|
|
5620.0000 -124.13625 -117.81915 6.31711 2.56374 -117.68293 914.93379
|
|
5625.0000 -122.20790 -116.21379 5.99410 2.53343 -118.10513 870.10126
|
|
5630.0000 -122.82788 -117.22491 5.60298 2.65149 -116.46035 992.46410
|
|
5635.0000 -123.98109 -117.11209 6.86900 2.51922 -118.30317 859.71130
|
|
5640.0000 -124.86596 -118.76238 6.10358 2.60582 -117.09665 957.95245
|
|
5645.0000 -122.91541 -117.03864 5.87677 2.55397 -117.81904 932.64272
|
|
5650.0000 -124.02796 -118.20960 5.81837 2.54734 -117.91133 914.85570
|
|
5655.0000 -122.25289 -115.91970 6.33319 2.58514 -117.38478 929.41023
|
|
5660.0000 -123.85281 -118.46697 5.38584 2.56068 -117.72559 902.06738
|
|
5665.0000 -123.97104 -117.99207 5.97897 2.45518 -119.19533 846.06546
|
|
5670.0000 -124.68735 -118.53594 6.15141 2.49107 -118.69537 868.94919
|
|
5675.0000 -124.21274 -118.44817 5.76456 2.49076 -118.69958 875.10237
|
|
5680.0000 -121.74333 -117.12062 4.62271 2.56830 -117.61933 916.93415
|
|
5685.0000 -124.70508 -118.07622 6.62886 2.58248 -117.42189 940.31778
|
|
5690.0000 -124.98875 -119.72564 5.26311 2.47143 -118.96890 852.79353
|
|
5695.0000 -124.89081 -119.05736 5.83345 2.39731 -120.00152 782.04560
|
|
5700.0000 -124.66051 -119.46728 5.19323 2.46606 -119.04378 879.64795
|
|
5705.0000 -125.17145 -119.36541 5.80604 2.38366 -120.19165 777.35678
|
|
5710.0000 -125.24346 -119.17141 6.07205 2.46559 -119.05035 845.69455
|
|
5715.0000 -123.82137 -117.97241 5.84896 2.45096 -119.25418 835.59325
|
|
5720.0000 -124.32096 -118.17668 6.14428 2.49805 -118.59805 875.78122
|
|
5725.0000 -125.22985 -120.26092 4.96893 2.46763 -119.02185 852.25006
|
|
5730.0000 -124.29488 -118.07851 6.21637 2.47307 -118.94614 854.85131
|
|
5735.0000 -124.16769 -118.71971 5.44798 2.50127 -118.55323 869.41504
|
|
5740.0000 -123.14653 -117.11445 6.03208 2.62570 -116.81969 994.58837
|
|
5745.0000 -123.20995 -116.26810 6.94185 2.63574 -116.67982 993.52813
|
|
5750.0000 -123.45791 -117.92478 5.53314 2.58679 -117.36173 940.08121
|
|
MELTING PROCESS: loop number 24 T-loop= 891.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 891.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.87336 -0.50546 6.30730
|
|
force_rgl> df(natom) -3.31539 3.17538 0.30896
|
|
5755.0000 -124.20597 -118.59711 5.60887 2.54275 -117.97531 918.33340
|
|
5760.0000 -124.82199 -119.22336 5.59864 2.49901 -118.58476 857.71888
|
|
5765.0000 -124.47325 -119.20730 5.26595 2.43402 -119.49015 836.89812
|
|
5770.0000 -125.22674 -120.12662 5.10011 2.43330 -119.50021 816.01484
|
|
5775.0000 -125.30894 -118.84389 6.46505 2.47923 -118.86032 863.35730
|
|
5780.0000 -123.79544 -117.76798 6.02746 2.55075 -117.86388 873.29540
|
|
5785.0000 -125.24790 -118.98280 6.26510 2.55065 -117.86530 940.34987
|
|
5790.0000 -122.98589 -116.32897 6.65692 2.56027 -117.73118 911.23232
|
|
5795.0000 -122.52235 -116.54782 5.97453 2.60130 -117.15965 929.74576
|
|
5800.0000 -122.67031 -116.23823 6.43208 2.65898 -116.35606 968.66313
|
|
5805.0000 -123.37759 -118.09260 5.28499 2.55070 -117.86455 914.46341
|
|
5810.0000 -124.77586 -118.44213 6.33373 2.56769 -117.62792 956.50025
|
|
5815.0000 -123.86418 -117.90271 5.96147 2.49887 -118.58670 898.54003
|
|
5820.0000 -125.07890 -119.13983 5.93908 2.47388 -118.93484 866.00293
|
|
5825.0000 -123.73762 -117.57208 6.16554 2.49056 -118.70241 859.84991
|
|
5830.0000 -124.93104 -118.53764 6.39340 2.58895 -117.33172 917.49980
|
|
5835.0000 -123.59402 -117.03747 6.55655 2.51275 -118.39322 885.11160
|
|
5840.0000 -124.08054 -117.30710 6.77344 2.60096 -117.16438 946.92189
|
|
5845.0000 -122.77651 -117.12815 5.64836 2.63090 -116.74727 958.63257
|
|
5850.0000 -123.43435 -118.36001 5.07434 2.52204 -118.26391 868.13392
|
|
5855.0000 -124.67744 -117.26441 7.41303 2.55649 -117.78388 901.59860
|
|
5860.0000 -123.53171 -117.55411 5.97760 2.58918 -117.32848 932.22875
|
|
5865.0000 -124.26112 -118.54623 5.71490 2.55780 -117.76563 895.36550
|
|
5870.0000 -124.59207 -118.27428 6.31779 2.50222 -118.53992 868.54960
|
|
5875.0000 -124.41267 -118.36941 6.04326 2.54327 -117.96805 904.21691
|
|
5880.0000 -123.75595 -117.65102 6.10493 2.51262 -118.39503 897.42803
|
|
5885.0000 -123.87070 -117.37566 6.49504 2.53637 -118.06420 881.48264
|
|
5890.0000 -123.08366 -118.04309 5.04057 2.58790 -117.34633 911.11808
|
|
5895.0000 -124.18605 -118.50583 5.68022 2.55457 -117.81059 903.68955
|
|
5900.0000 -124.24158 -118.23854 6.00304 2.54596 -117.93061 889.03103
|
|
5905.0000 -124.52130 -119.07981 5.44148 2.44304 -119.36442 828.89920
|
|
5910.0000 -124.92777 -118.90337 6.02440 2.44372 -119.35498 845.43166
|
|
5915.0000 -123.92577 -118.89460 5.03117 2.57735 -117.49329 913.03660
|
|
5920.0000 -123.85912 -118.77796 5.08116 2.48023 -118.84626 856.54653
|
|
5925.0000 -123.62479 -118.93398 4.69081 2.53022 -118.14991 904.44261
|
|
5930.0000 -125.14721 -119.30894 5.83827 2.42239 -119.65216 792.42273
|
|
5935.0000 -124.84880 -118.73203 6.11677 2.50621 -118.48433 877.73000
|
|
5940.0000 -122.44364 -117.21364 5.23001 2.58077 -117.44563 933.70108
|
|
5945.0000 -124.60843 -118.64589 5.96253 2.51770 -118.32426 904.33738
|
|
5950.0000 -123.42782 -117.77735 5.65046 2.51515 -118.35981 896.40954
|
|
5955.0000 -124.50625 -118.12629 6.37996 2.53425 -118.09373 891.79895
|
|
5960.0000 -123.07351 -116.95827 6.11523 2.60404 -117.12141 947.23873
|
|
5965.0000 -123.06805 -116.71801 6.35004 2.58506 -117.38586 876.04031
|
|
5970.0000 -123.60944 -117.84873 5.76071 2.57630 -117.50796 912.46987
|
|
5975.0000 -123.27608 -118.09180 5.18427 2.53157 -118.13115 885.11810
|
|
5980.0000 -124.11385 -118.18762 5.92624 2.55483 -117.80696 915.92564
|
|
5985.0000 -124.29879 -118.59016 5.70864 2.48281 -118.81045 853.34749
|
|
5990.0000 -124.17461 -118.25012 5.92450 2.49599 -118.62682 890.59533
|
|
5995.0000 -125.18804 -118.88211 6.30594 2.43401 -119.49021 849.86922
|
|
6000.0000 -124.52478 -118.29087 6.23391 2.45287 -119.22748 843.60729
|
|
MELTING PROCESS: loop number 25 T-loop= 916.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 916.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.19103 -0.08531 -1.17008
|
|
force_rgl> df(natom) -4.30043 8.53319 3.68055
|
|
6005.0000 -123.61537 -116.62745 6.98793 2.56251 -117.70007 917.72901
|
|
6010.0000 -121.49226 -115.69752 5.79474 2.59321 -117.27233 941.37214
|
|
6015.0000 -123.86400 -117.67324 6.19076 2.65088 -116.46887 988.83836
|
|
6020.0000 -125.05696 -119.46728 5.58967 2.50526 -118.49763 872.54330
|
|
6025.0000 -122.66353 -116.01877 6.64477 2.51419 -118.37327 880.41101
|
|
6030.0000 -123.77398 -117.24299 6.53099 2.54221 -117.98281 924.81156
|
|
6035.0000 -124.22894 -117.12173 7.10722 2.55065 -117.86528 914.73142
|
|
6040.0000 -124.64339 -117.54707 7.09632 2.55991 -117.73626 929.52545
|
|
6045.0000 -124.12615 -116.97816 7.14799 2.61051 -117.03127 931.38883
|
|
6050.0000 -122.84110 -116.97048 5.87062 2.60162 -117.15511 928.04442
|
|
6055.0000 -124.15163 -119.13038 5.02125 2.53693 -118.05639 880.42773
|
|
6060.0000 -124.04250 -119.05551 4.98699 2.46595 -119.04532 865.09525
|
|
6065.0000 -124.55110 -118.19452 6.35658 2.50113 -118.55515 879.23562
|
|
6070.0000 -122.27718 -116.04640 6.23078 2.57639 -117.50673 922.70792
|
|
6075.0000 -123.37497 -116.79178 6.58319 2.67170 -116.17880 961.45410
|
|
6080.0000 -122.40197 -115.49826 6.90371 2.70550 -115.70797 1019.96603
|
|
6085.0000 -125.19526 -119.40610 5.78916 2.60843 -117.06032 1004.24150
|
|
6090.0000 -123.35151 -117.60930 5.74221 2.50455 -118.50748 880.22865
|
|
6095.0000 -123.59483 -117.10380 6.49103 2.54081 -118.00235 897.25145
|
|
6100.0000 -122.51978 -117.01027 5.50950 2.57584 -117.51435 926.72592
|
|
6105.0000 -123.99571 -117.53892 6.45679 2.61522 -116.96569 963.23048
|
|
6110.0000 -124.97229 -118.43431 6.53798 2.53754 -118.04792 900.33755
|
|
6115.0000 -123.12542 -118.27823 4.84720 2.50215 -118.54090 862.94830
|
|
6120.0000 -122.61146 -115.91653 6.69492 2.59536 -117.24245 946.71823
|
|
6125.0000 -120.74085 -113.23272 7.50813 2.79210 -114.50146 1082.25368
|
|
6130.0000 -123.61290 -117.22117 6.39173 2.69919 -115.79580 1006.93705
|
|
6135.0000 -124.76353 -118.69533 6.06820 2.57936 -117.46524 945.45884
|
|
6140.0000 -124.99857 -117.94903 7.04954 2.49170 -118.68647 862.38758
|
|
6145.0000 -123.78220 -117.27413 6.50807 2.55062 -117.86568 921.63936
|
|
6150.0000 -124.27884 -118.18386 6.09498 2.60218 -117.14731 956.97783
|
|
6155.0000 -124.29311 -118.09435 6.19876 2.53476 -118.08662 887.47765
|
|
6160.0000 -123.13093 -117.01583 6.11509 2.53047 -118.14643 899.78226
|
|
6165.0000 -125.22739 -119.60819 5.61919 2.55429 -117.81455 919.14131
|
|
6170.0000 -122.99198 -118.26561 4.72636 2.49811 -118.59720 851.32805
|
|
6175.0000 -124.05917 -117.39605 6.66313 2.61114 -117.02254 924.50947
|
|
6180.0000 -123.91877 -118.15128 5.76749 2.58026 -117.45281 945.48023
|
|
6185.0000 -123.55302 -116.78169 6.77132 2.53830 -118.03729 898.91991
|
|
6190.0000 -123.61236 -118.49146 5.12089 2.54055 -118.00593 886.79160
|
|
6195.0000 -121.81870 -115.62890 6.18979 2.63592 -116.67732 980.02949
|
|
6200.0000 -124.30021 -118.35115 5.94906 2.58841 -117.33919 928.73690
|
|
6205.0000 -124.29317 -118.11244 6.18073 2.52060 -118.28392 892.71069
|
|
6210.0000 -123.37453 -117.07734 6.29719 2.56354 -117.68569 902.14374
|
|
6215.0000 -123.60323 -117.01574 6.58749 2.63708 -116.66112 932.57369
|
|
6220.0000 -122.93841 -116.74380 6.19461 2.64607 -116.53589 974.34676
|
|
6225.0000 -123.09891 -117.54035 5.55856 2.56216 -117.70497 897.26422
|
|
6230.0000 -123.52541 -117.73994 5.78547 2.56348 -117.68647 870.80051
|
|
6235.0000 -124.21516 -117.99257 6.22259 2.52048 -118.28562 843.64827
|
|
6240.0000 -123.16522 -116.91450 6.25072 2.57701 -117.49807 926.89360
|
|
6245.0000 -123.79120 -117.32489 6.46631 2.59343 -117.26926 899.40937
|
|
6250.0000 -123.56463 -116.73144 6.83320 2.60400 -117.12201 939.59593
|
|
MELTING PROCESS: loop number 26 T-loop= 941.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 941.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.99509 -1.05776 0.84236
|
|
force_rgl> df(natom) 0.89936 1.39587 -1.98546
|
|
6255.0000 -122.13773 -116.88761 5.25012 2.60936 -117.04739 960.19063
|
|
6260.0000 -124.06624 -117.45725 6.60899 2.60588 -117.09587 912.94898
|
|
6265.0000 -124.55424 -118.84288 5.71136 2.55391 -117.81989 931.15587
|
|
6270.0000 -123.45859 -118.14164 5.31695 2.47526 -118.91550 885.18230
|
|
6275.0000 -122.59975 -116.40475 6.19500 2.60521 -117.10512 938.68451
|
|
6280.0000 -123.20689 -116.77044 6.43644 2.60369 -117.12626 966.20734
|
|
6285.0000 -124.06340 -117.07955 6.98385 2.57647 -117.50549 926.50989
|
|
6290.0000 -123.31175 -117.81454 5.49721 2.59857 -117.19767 957.55478
|
|
6295.0000 -123.04473 -116.47701 6.56772 2.60468 -117.11254 955.18555
|
|
6300.0000 -122.45760 -115.38588 7.07172 2.68812 -115.95011 996.05885
|
|
6305.0000 -124.16368 -116.63167 7.53201 2.70703 -115.68669 1011.78464
|
|
6310.0000 -122.56475 -116.70704 5.85771 2.63695 -116.66297 1000.38902
|
|
6315.0000 -121.85853 -115.85613 6.00241 2.64704 -116.52245 992.44912
|
|
6320.0000 -124.64213 -118.28047 6.36166 2.59323 -117.27199 906.27074
|
|
6325.0000 -122.65644 -116.32564 6.33080 2.59330 -117.27103 951.93711
|
|
6330.0000 -121.34337 -115.43509 5.90828 2.67257 -116.16675 953.14821
|
|
6335.0000 -123.72555 -118.24000 5.48555 2.65393 -116.42644 948.73957
|
|
6340.0000 -124.28203 -117.26752 7.01450 2.54828 -117.89827 926.28246
|
|
6345.0000 -125.32869 -118.77043 6.55826 2.52214 -118.26247 878.47905
|
|
6350.0000 -124.78067 -118.59626 6.18442 2.50043 -118.56493 887.52108
|
|
6355.0000 -123.45506 -116.78215 6.67291 2.54581 -117.93264 887.57190
|
|
6360.0000 -123.38258 -116.97582 6.40675 2.62652 -116.80834 943.44164
|
|
6365.0000 -124.72767 -119.00166 5.72601 2.55402 -117.81833 900.54848
|
|
6370.0000 -124.59892 -117.97637 6.62256 2.52383 -118.23889 886.29560
|
|
6375.0000 -122.53271 -117.20676 5.32595 2.60175 -117.15334 908.54549
|
|
6380.0000 -122.80480 -117.01912 5.78568 2.62234 -116.86651 924.06233
|
|
6385.0000 -122.93226 -116.55635 6.37591 2.63314 -116.71609 974.45876
|
|
6390.0000 -122.71314 -116.28034 6.43281 2.61097 -117.02497 949.12242
|
|
6395.0000 -122.84602 -116.24356 6.60246 2.68969 -115.92821 966.78839
|
|
6400.0000 -121.78809 -115.18891 6.59918 2.67134 -116.18380 966.31731
|
|
6405.0000 -123.81109 -118.07317 5.73792 2.57632 -117.50763 939.98517
|
|
6410.0000 -122.91486 -116.73492 6.17994 2.57609 -117.51090 938.70089
|
|
6415.0000 -122.52242 -117.05584 5.46658 2.62469 -116.83372 957.88966
|
|
6420.0000 -124.09199 -118.21198 5.88001 2.56822 -117.62052 932.86751
|
|
6425.0000 -123.41174 -118.12263 5.28910 2.55562 -117.79603 921.24573
|
|
6430.0000 -123.01440 -116.59530 6.41910 2.51765 -118.32499 899.73028
|
|
6435.0000 -123.15018 -116.65041 6.49977 2.60241 -117.14420 972.57102
|
|
6440.0000 -123.71175 -118.19234 5.51941 2.57334 -117.54920 926.42431
|
|
6445.0000 -124.20515 -119.79892 4.40623 2.49145 -118.68996 883.82122
|
|
6450.0000 -125.89501 -119.54583 6.34917 2.44830 -119.29118 884.71485
|
|
6455.0000 -123.73262 -117.50188 6.23074 2.48806 -118.73728 848.07185
|
|
6460.0000 -123.46985 -116.37183 7.09803 2.59582 -117.23602 946.70192
|
|
6465.0000 -122.94851 -117.19520 5.75331 2.61703 -116.94046 958.90299
|
|
6470.0000 -123.48407 -118.34956 5.13451 2.55924 -117.74557 902.49779
|
|
6475.0000 -124.71624 -118.76998 5.94626 2.54944 -117.88207 930.87385
|
|
6480.0000 -124.49456 -116.89670 7.59787 2.58365 -117.40550 945.75497
|
|
6485.0000 -122.61587 -116.78100 5.83487 2.58453 -117.39326 927.73247
|
|
6490.0000 -124.35800 -116.39424 7.96376 2.64681 -116.52558 1006.45343
|
|
6495.0000 -125.47648 -118.54412 6.93236 2.55347 -117.82592 940.38095
|
|
6500.0000 -123.47720 -118.09257 5.38463 2.50960 -118.43709 885.21191
|
|
MELTING PROCESS: loop number 27 T-loop= 966.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 966.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.44385 -0.07748 0.65698
|
|
force_rgl> df(natom) -1.77187 4.91918 -11.22207
|
|
6505.0000 -124.16852 -118.41520 5.75332 2.48366 -118.79850 885.94726
|
|
6510.0000 -123.57748 -116.72591 6.85157 2.58967 -117.32167 969.79374
|
|
6515.0000 -121.67711 -114.90248 6.77463 2.71499 -115.57572 1047.70905
|
|
6520.0000 -122.34038 -114.46468 7.87570 2.78257 -114.63430 1084.90606
|
|
6525.0000 -122.36127 -115.33163 7.02964 2.76591 -114.86631 1101.62908
|
|
6530.0000 -122.71531 -115.66617 7.04914 2.67326 -116.15715 988.62249
|
|
6535.0000 -122.85497 -114.82552 8.02945 2.76935 -114.81847 1066.44281
|
|
6540.0000 -121.13231 -113.75033 7.38199 2.77903 -114.68356 1090.40831
|
|
6545.0000 -122.05660 -115.34002 6.71658 2.79563 -114.45227 1077.51623
|
|
6550.0000 -123.22786 -116.43073 6.79713 2.72300 -115.46417 1045.55256
|
|
6555.0000 -124.11714 -115.32301 8.79413 2.68815 -115.94963 1035.32528
|
|
6560.0000 -121.36732 -115.67208 5.69524 2.74117 -115.21095 1025.12551
|
|
6565.0000 -123.18581 -116.28692 6.89889 2.67696 -116.10556 966.54341
|
|
6570.0000 -124.15856 -117.34844 6.81012 2.62913 -116.77194 947.71882
|
|
6575.0000 -122.29157 -116.12480 6.16677 2.63978 -116.62349 979.83845
|
|
6580.0000 -123.74756 -117.74730 6.00026 2.63568 -116.68068 1000.68998
|
|
6585.0000 -123.55551 -115.63457 7.92094 2.64103 -116.60611 982.48810
|
|
6590.0000 -123.43891 -116.88745 6.55147 2.70702 -115.68673 1035.28425
|
|
6595.0000 -124.49157 -118.42513 6.06644 2.60122 -117.16069 924.72315
|
|
6600.0000 -123.29305 -117.54382 5.74923 2.49692 -118.61386 854.06065
|
|
6605.0000 -123.40565 -117.54362 5.86203 2.52031 -118.28795 851.75959
|
|
6610.0000 -122.53585 -116.33107 6.20477 2.65191 -116.45454 969.59584
|
|
6615.0000 -122.46659 -115.84040 6.62619 2.66079 -116.33077 973.60370
|
|
6620.0000 -122.58885 -115.30516 7.28370 2.72803 -115.39410 1047.83996
|
|
6625.0000 -122.60699 -115.92970 6.67729 2.73302 -115.32455 1042.60920
|
|
6630.0000 -121.41802 -115.81472 5.60330 2.69841 -115.80670 1009.91060
|
|
6635.0000 -122.82634 -116.72958 6.09676 2.69656 -115.83244 1044.36436
|
|
6640.0000 -123.44617 -116.77647 6.66969 2.62711 -116.80000 956.17182
|
|
6645.0000 -123.24097 -116.97024 6.27073 2.60880 -117.05515 975.17805
|
|
6650.0000 -124.23138 -118.23150 5.99988 2.60589 -117.09566 964.63175
|
|
6655.0000 -124.68709 -117.49811 7.18898 2.58344 -117.40843 978.34275
|
|
6660.0000 -124.30030 -118.66985 5.63045 2.52227 -118.26068 890.87151
|
|
6665.0000 -123.13391 -116.65265 6.48126 2.53269 -118.11551 921.07171
|
|
6670.0000 -123.57646 -115.74152 7.83493 2.66832 -116.22588 1026.74056
|
|
6675.0000 -124.88198 -116.92291 7.95907 2.64230 -116.58838 967.23366
|
|
6680.0000 -123.52335 -117.18518 6.33818 2.61064 -117.02947 948.08079
|
|
6685.0000 -122.79828 -115.16061 7.63768 2.64617 -116.53455 990.84103
|
|
6690.0000 -122.36635 -113.96395 8.40240 2.77738 -114.70648 1088.35426
|
|
6695.0000 -122.10789 -114.36956 7.73832 2.83008 -113.97239 1145.85432
|
|
6700.0000 -123.13395 -116.15068 6.98327 2.71775 -115.53726 1037.88689
|
|
6705.0000 -122.69617 -116.12346 6.57271 2.63432 -116.69961 993.45685
|
|
6710.0000 -123.12462 -115.63398 7.49064 2.68892 -115.93895 1030.90564
|
|
6715.0000 -123.75490 -117.55656 6.19834 2.65476 -116.41489 957.62831
|
|
6720.0000 -123.48470 -117.47853 6.00617 2.62323 -116.85411 944.96356
|
|
6725.0000 -123.18280 -116.44208 6.74073 2.61892 -116.91408 984.01651
|
|
6730.0000 -123.66160 -116.30650 7.35511 2.65940 -116.35025 1001.35149
|
|
6735.0000 -123.35144 -116.77956 6.57189 2.64124 -116.60316 1012.26987
|
|
6740.0000 -122.54208 -116.93475 5.60733 2.59253 -117.28184 910.51706
|
|
6745.0000 -123.93880 -117.09360 6.84520 2.59762 -117.21083 946.10788
|
|
6750.0000 -123.59891 -118.64563 4.95328 2.53036 -118.14801 904.64622
|
|
MELTING PROCESS: loop number 28 T-loop= 991.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 991.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.69710 -0.77568 2.32031
|
|
force_rgl> df(natom) -0.46989 -2.03830 -1.94569
|
|
6755.0000 -124.32192 -117.65896 6.66296 2.58460 -117.39223 964.56559
|
|
6760.0000 -123.49025 -116.83305 6.65720 2.58985 -117.31910 983.18229
|
|
6765.0000 -122.82888 -117.47584 5.35303 2.60535 -117.10316 917.49353
|
|
6770.0000 -123.48538 -117.14393 6.34145 2.62189 -116.87278 935.58940
|
|
6775.0000 -123.79677 -116.78837 7.00840 2.61359 -116.98846 959.30164
|
|
6780.0000 -121.48985 -114.03217 7.45768 2.68641 -115.97389 1010.92495
|
|
6785.0000 -124.17171 -116.79397 7.37773 2.76320 -114.90409 1062.97505
|
|
6790.0000 -122.77160 -116.71779 6.05381 2.57128 -117.57781 908.91776
|
|
6795.0000 -122.83941 -116.76709 6.07232 2.65221 -116.45039 982.15489
|
|
6800.0000 -122.96915 -117.23860 5.73055 2.63216 -116.72976 962.58431
|
|
6805.0000 -123.43993 -117.61609 5.82384 2.58320 -117.41178 956.45067
|
|
6810.0000 -124.30968 -117.28147 7.02821 2.59244 -117.28312 914.75704
|
|
6815.0000 -124.79478 -117.68293 7.11185 2.57805 -117.48358 940.56353
|
|
6820.0000 -122.82753 -116.71441 6.11311 2.57705 -117.49751 922.12271
|
|
6825.0000 -123.10676 -116.07539 7.03138 2.68768 -115.95621 1009.98825
|
|
6830.0000 -123.57351 -118.02938 5.54413 2.60883 -117.05469 985.21198
|
|
6835.0000 -122.08792 -115.02867 7.05925 2.63539 -116.68476 978.11764
|
|
6840.0000 -122.93123 -116.38912 6.54210 2.63439 -116.69861 961.34732
|
|
6845.0000 -123.60593 -117.95940 5.64653 2.62092 -116.88633 970.19402
|
|
6850.0000 -123.30393 -117.44543 5.85850 2.54219 -117.98318 881.12212
|
|
6855.0000 -124.64387 -118.84690 5.79697 2.53897 -118.02796 938.90252
|
|
6860.0000 -123.07793 -115.56913 7.50879 2.58916 -117.32877 952.00469
|
|
6865.0000 -123.65046 -115.20214 8.44832 2.74978 -115.09101 1041.67544
|
|
6870.0000 -121.69770 -114.29778 7.39992 2.76623 -114.86181 1082.06699
|
|
6875.0000 -121.69972 -114.92774 6.77198 2.78432 -114.60979 1039.73622
|
|
6880.0000 -123.63191 -117.82120 5.81071 2.65365 -116.43035 974.64312
|
|
6885.0000 -122.78554 -117.16419 5.62134 2.62775 -116.79116 967.69450
|
|
6890.0000 -125.74093 -118.72692 7.01401 2.56181 -117.70973 905.88946
|
|
6895.0000 -122.67087 -115.23976 7.43111 2.60379 -117.12495 964.99808
|
|
6900.0000 -122.26200 -115.39701 6.86499 2.76552 -114.87179 1029.20436
|
|
6905.0000 -120.43233 -114.43914 5.99319 2.71911 -115.51830 1045.55923
|
|
6910.0000 -122.24547 -114.92717 7.31830 2.73950 -115.23433 1020.83338
|
|
6915.0000 -124.18292 -117.13072 7.05219 2.64734 -116.51821 975.08625
|
|
6920.0000 -123.00228 -116.29092 6.71136 2.65678 -116.38674 973.61464
|
|
6925.0000 -123.61930 -117.37175 6.24755 2.58675 -117.36231 943.24599
|
|
6930.0000 -125.19631 -118.71850 6.47781 2.57872 -117.47414 931.36383
|
|
6935.0000 -124.80841 -117.63934 7.16907 2.53923 -118.02431 942.95280
|
|
6940.0000 -124.46134 -118.26520 6.19614 2.53024 -118.14960 901.23993
|
|
6945.0000 -123.07748 -117.08452 5.99296 2.60088 -117.16552 970.18146
|
|
6950.0000 -122.12314 -114.87734 7.24580 2.68939 -115.93242 995.18457
|
|
6955.0000 -124.60572 -118.40064 6.20508 2.64125 -116.60304 977.04189
|
|
6960.0000 -125.09468 -118.86803 6.22665 2.49619 -118.62396 898.06324
|
|
6965.0000 -122.57049 -117.02202 5.54847 2.55363 -117.82377 909.36811
|
|
6970.0000 -122.54600 -115.80587 6.74013 2.71613 -115.55986 1011.55587
|
|
6975.0000 -123.58619 -115.02163 8.56455 2.79156 -114.50903 1108.44760
|
|
6980.0000 -121.65117 -114.33196 7.31920 2.74718 -115.12735 1042.98447
|
|
6985.0000 -123.79506 -116.68919 7.10588 2.68621 -115.97676 1003.36729
|
|
6990.0000 -123.80206 -116.87229 6.92977 2.61867 -116.91769 938.31378
|
|
6995.0000 -123.58148 -117.45671 6.12477 2.59368 -117.26578 929.52021
|
|
7000.0000 -123.37000 -115.92366 7.44634 2.63535 -116.68519 970.86600
|
|
MELTING PROCESS: loop number 29 T-loop= 1016.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1016.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.72672 0.14598 1.65551
|
|
force_rgl> df(natom) -0.28462 0.39939 -4.24111
|
|
7005.0000 -122.38510 -115.23032 7.15479 2.71596 -115.56218 1048.37000
|
|
7010.0000 -122.68751 -114.57400 8.11351 2.72222 -115.47496 1067.00344
|
|
7015.0000 -123.59388 -116.66774 6.92614 2.75167 -115.06474 1078.83060
|
|
7020.0000 -124.10485 -117.45506 6.64979 2.59772 -117.20954 949.09743
|
|
7025.0000 -122.66155 -116.65301 6.00854 2.58718 -117.35637 904.14246
|
|
7030.0000 -122.75797 -116.31942 6.43855 2.61689 -116.94247 992.71439
|
|
7035.0000 -122.95408 -116.18333 6.77075 2.64933 -116.49048 1009.31653
|
|
7040.0000 -123.29553 -116.85136 6.44417 2.59062 -117.30842 945.77258
|
|
7045.0000 -123.07691 -116.07052 7.00638 2.66328 -116.29616 993.23416
|
|
7050.0000 -122.59878 -116.10814 6.49064 2.70109 -115.76936 999.52359
|
|
7055.0000 -122.89650 -116.72646 6.17004 2.61540 -116.96315 986.30495
|
|
7060.0000 -123.92420 -115.62473 8.29947 2.67631 -116.11457 1006.90919
|
|
7065.0000 -124.13016 -116.06977 8.06039 2.68444 -116.00132 1003.44464
|
|
7070.0000 -123.78218 -118.10749 5.67469 2.61982 -116.90160 976.51500
|
|
7075.0000 -122.09806 -115.43908 6.65898 2.62868 -116.77814 993.25349
|
|
7080.0000 -124.62700 -117.45040 7.17660 2.63393 -116.70510 995.58833
|
|
7085.0000 -122.29763 -115.60531 6.69232 2.59742 -117.21367 949.64480
|
|
7090.0000 -122.55943 -116.63838 5.92105 2.70861 -115.66461 1022.86746
|
|
7095.0000 -123.45873 -116.13737 7.32135 2.68151 -116.04217 1004.94278
|
|
7100.0000 -122.67292 -116.14278 6.53014 2.64474 -116.55444 961.28122
|
|
7105.0000 -122.33558 -115.47616 6.85943 2.65204 -116.45273 1016.45533
|
|
7110.0000 -120.98243 -115.05614 5.92630 2.75877 -114.96585 1048.14457
|
|
7115.0000 -122.91976 -116.49822 6.42153 2.68736 -115.96069 973.58292
|
|
7120.0000 -124.00564 -116.89377 7.11188 2.60819 -117.06357 934.09656
|
|
7125.0000 -123.49969 -117.36721 6.13248 2.64293 -116.57959 998.29783
|
|
7130.0000 -124.77027 -118.37948 6.39079 2.54770 -117.90631 901.65355
|
|
7135.0000 -123.49692 -116.74981 6.74711 2.56554 -117.65787 939.24455
|
|
7140.0000 -122.09021 -115.34684 6.74337 2.66426 -116.28246 1015.16073
|
|
7145.0000 -122.42161 -115.77471 6.64690 2.66618 -116.25580 993.80902
|
|
7150.0000 -122.20049 -115.15841 7.04208 2.68515 -115.99144 1003.46696
|
|
7155.0000 -121.14652 -113.96344 7.18308 2.77943 -114.67793 1060.93739
|
|
7160.0000 -121.66571 -115.32317 6.34254 2.78502 -114.60011 1074.79284
|
|
7165.0000 -122.60699 -114.45594 8.15105 2.80904 -114.26548 1088.62781
|
|
7170.0000 -123.95191 -114.98983 8.96207 2.70744 -115.68094 1047.00061
|
|
7175.0000 -123.95365 -116.28982 7.66382 2.71082 -115.63389 1061.26624
|
|
7180.0000 -121.97968 -113.55320 8.42648 2.70517 -115.71248 1065.96932
|
|
7185.0000 -122.42362 -114.07347 8.35016 2.84471 -113.76859 1130.54317
|
|
7190.0000 -121.59278 -114.32655 7.26623 2.81752 -114.14731 1118.69438
|
|
7195.0000 -121.89244 -115.55105 6.34138 2.78413 -114.61244 1103.91667
|
|
7200.0000 -122.70607 -114.67178 8.03428 2.80848 -114.27326 1090.34061
|
|
7205.0000 -123.00566 -116.90882 6.09685 2.66990 -116.20387 1009.56755
|
|
7210.0000 -122.51509 -114.26146 8.25364 2.70603 -115.70058 1038.14440
|
|
7215.0000 -122.99699 -116.16346 6.83354 2.71139 -115.62587 1017.36344
|
|
7220.0000 -123.04329 -115.89238 7.15091 2.64518 -116.54831 986.44153
|
|
7225.0000 -121.00511 -113.56845 7.43665 2.78248 -114.63556 1085.65320
|
|
7230.0000 -121.80033 -115.44761 6.35272 2.81246 -114.21779 1118.39840
|
|
7235.0000 -123.08862 -115.70794 7.38068 2.67301 -116.16060 1004.70056
|
|
7240.0000 -121.36691 -114.75486 6.61205 2.76318 -114.90442 1085.55479
|
|
7245.0000 -121.71683 -112.98739 8.72944 2.81056 -114.24423 1048.61723
|
|
7250.0000 -122.67894 -115.64500 7.03394 2.86282 -113.51625 1172.64189
|
|
MELTING PROCESS: loop number 30 T-loop= 1041.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1041.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.82790 -2.19479 -0.47258
|
|
force_rgl> df(natom) 0.95524 -1.76666 -0.30082
|
|
7255.0000 -122.31853 -115.73634 6.58219 2.76037 -114.94356 1033.32075
|
|
7260.0000 -121.58053 -115.62705 5.95348 2.69151 -115.90281 991.35812
|
|
7265.0000 -121.50792 -114.34260 7.16531 2.74923 -115.09867 1028.89739
|
|
7270.0000 -122.84021 -115.79143 7.04878 2.80942 -114.26014 1125.24044
|
|
7275.0000 -120.74017 -113.71808 7.02210 2.80114 -114.37547 1050.43891
|
|
7280.0000 -121.13593 -114.94786 6.18807 2.79828 -114.41535 1050.08029
|
|
7285.0000 -122.11881 -113.57504 8.54377 2.77709 -114.71059 1120.43360
|
|
7290.0000 -121.10489 -113.91330 7.19159 2.81277 -114.21355 1073.83645
|
|
7295.0000 -121.37087 -112.04863 9.32224 2.86833 -113.43950 1122.57505
|
|
7300.0000 -121.46721 -115.31116 6.15605 2.88289 -113.23661 1128.58845
|
|
7305.0000 -121.64400 -114.02176 7.62224 2.74229 -115.19536 1043.31087
|
|
7310.0000 -121.27299 -113.80000 7.47299 2.81137 -114.23298 1095.13383
|
|
7315.0000 -122.81549 -115.22428 7.59121 2.79758 -114.42517 1091.72026
|
|
7320.0000 -120.20518 -112.26725 7.93793 2.81554 -114.17485 1086.51444
|
|
7325.0000 -121.52607 -113.62685 7.89922 2.95476 -112.23542 1184.83139
|
|
7330.0000 -121.36150 -113.61799 7.74351 2.85438 -113.63381 1156.41133
|
|
7335.0000 -121.20976 -113.34655 7.86320 2.84995 -113.69547 1155.06536
|
|
7340.0000 -123.15100 -116.40549 6.74551 2.71054 -115.63777 1029.09633
|
|
7345.0000 -121.01142 -114.35483 6.65658 2.74111 -115.21181 1065.83891
|
|
7350.0000 -121.87100 -114.27897 7.59204 2.79252 -114.49559 1108.89807
|
|
7355.0000 -122.04254 -115.47202 6.57052 2.81039 -114.24660 1107.62834
|
|
7360.0000 -123.14016 -117.08543 6.05474 2.64637 -116.53171 969.87237
|
|
7365.0000 -123.75932 -116.51599 7.24334 2.61883 -116.91537 904.26671
|
|
7370.0000 -122.06282 -114.51629 7.54652 2.69809 -115.81118 991.28048
|
|
7375.0000 -121.72805 -112.86749 8.86057 2.81433 -114.19181 1098.30110
|
|
7380.0000 -121.26349 -114.46863 6.79486 2.79031 -114.52634 1072.07341
|
|
7385.0000 -122.20234 -116.12017 6.08217 2.76631 -114.86082 1080.64420
|
|
7390.0000 -122.32248 -117.04164 5.28083 2.63817 -116.64593 990.17636
|
|
7395.0000 -122.65611 -117.14698 5.50913 2.60999 -117.03863 945.59639
|
|
7400.0000 -124.68556 -118.45349 6.23207 2.57824 -117.48095 902.80379
|
|
7405.0000 -123.75021 -116.95748 6.79273 2.53868 -118.03204 913.39880
|
|
7410.0000 -122.22306 -114.80381 7.41926 2.72971 -115.37065 1036.57518
|
|
7415.0000 -122.78821 -115.33606 7.45215 2.75021 -115.08501 1045.01488
|
|
7420.0000 -123.57733 -116.48474 7.09259 2.67252 -116.16743 1042.33935
|
|
7425.0000 -123.04633 -116.34086 6.70548 2.70463 -115.72013 1067.54537
|
|
7430.0000 -122.65809 -114.31436 8.34373 2.73506 -115.29618 1030.62897
|
|
7435.0000 -122.23798 -114.82730 7.41068 2.75787 -114.97834 1068.69246
|
|
7440.0000 -121.38637 -114.29798 7.08839 2.76877 -114.82655 1077.98957
|
|
7445.0000 -122.28708 -116.19851 6.08858 2.79408 -114.47382 1045.64805
|
|
7450.0000 -123.33952 -115.49865 7.84087 2.70800 -115.67309 1058.12224
|
|
7455.0000 -123.07377 -115.24662 7.82715 2.69856 -115.80463 991.77319
|
|
7460.0000 -120.69262 -114.80957 5.88305 2.75322 -115.04319 1078.43003
|
|
7465.0000 -122.41369 -115.32710 7.08659 2.77065 -114.80034 1081.80172
|
|
7470.0000 -122.98863 -114.93285 8.05578 2.73697 -115.26948 1084.61438
|
|
7475.0000 -121.82801 -115.68582 6.14220 2.75564 -115.00939 1058.45618
|
|
7480.0000 -122.10176 -116.05137 6.05039 2.72042 -115.50003 993.49076
|
|
7485.0000 -122.87462 -116.84778 6.02684 2.67910 -116.07579 1020.66184
|
|
7490.0000 -122.77010 -116.61185 6.15826 2.62505 -116.82877 939.06305
|
|
7495.0000 -122.33926 -115.91695 6.42231 2.63397 -116.70451 989.82683
|
|
7500.0000 -122.11003 -115.19872 6.91130 2.75239 -115.05474 1088.90324
|
|
MELTING PROCESS: loop number 31 T-loop= 1066.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1066.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.51567 3.71557 0.38096
|
|
force_rgl> df(natom) -1.90506 0.65528 1.51035
|
|
7505.0000 -120.82495 -113.88852 6.93643 2.74359 -115.17734 1033.53146
|
|
7510.0000 -121.66378 -114.60195 7.06183 2.82632 -114.02470 1071.37721
|
|
7515.0000 -123.33272 -115.95425 7.37847 2.78020 -114.66728 1056.26059
|
|
7520.0000 -123.27918 -117.69191 5.58728 2.67152 -116.18141 1012.54541
|
|
7525.0000 -122.37986 -115.96305 6.41680 2.59534 -117.24261 928.96550
|
|
7530.0000 -123.47197 -116.81228 6.65969 2.68858 -115.94366 1020.35526
|
|
7535.0000 -122.22333 -115.18102 7.04231 2.67178 -116.17773 984.31192
|
|
7540.0000 -122.88835 -115.44867 7.43968 2.72832 -115.39005 1053.13134
|
|
7545.0000 -121.91016 -114.63930 7.27086 2.81818 -114.13807 1106.37623
|
|
7550.0000 -122.28247 -114.30287 7.97960 2.86561 -113.47739 1166.42210
|
|
7555.0000 -119.62533 -112.21786 7.40747 2.81727 -114.15080 1135.87008
|
|
7560.0000 -123.45605 -116.44023 7.01581 2.82614 -114.02725 1090.63499
|
|
7565.0000 -121.64313 -115.07783 6.56530 2.70138 -115.76528 965.52789
|
|
7570.0000 -121.35010 -114.50969 6.84042 2.77772 -114.70179 1057.27078
|
|
7575.0000 -121.61308 -113.61407 7.99901 2.76391 -114.89419 1039.45114
|
|
7580.0000 -122.08371 -113.11162 8.97209 2.88214 -113.24713 1163.66430
|
|
7585.0000 -118.79419 -112.64818 6.14600 2.86110 -113.54023 1141.81245
|
|
7590.0000 -121.01735 -114.67724 6.34011 2.87813 -113.30297 1111.94195
|
|
7595.0000 -121.73943 -115.03084 6.70859 2.74680 -115.13261 1064.07640
|
|
7600.0000 -119.79476 -113.97717 5.81759 2.84331 -113.78798 1085.86252
|
|
7605.0000 -122.52053 -113.93554 8.58499 2.82364 -114.06206 1104.47435
|
|
7610.0000 -121.91544 -113.97048 7.94496 2.81167 -114.22885 1098.48234
|
|
7615.0000 -122.95446 -114.68665 8.26780 2.78754 -114.56495 1093.00516
|
|
7620.0000 -122.95963 -114.61392 8.34571 2.81522 -114.17934 1101.02529
|
|
7625.0000 -122.00524 -114.24595 7.75929 2.84620 -113.74771 1129.98887
|
|
7630.0000 -121.45203 -114.20077 7.25127 2.80209 -114.36230 1080.39576
|
|
7635.0000 -121.33053 -115.35460 5.97593 2.73862 -115.24658 1043.79870
|
|
7640.0000 -122.92973 -116.40514 6.52459 2.70158 -115.76255 1048.03764
|
|
7645.0000 -123.83536 -116.77037 7.06499 2.69349 -115.87525 1011.15294
|
|
7650.0000 -123.51812 -115.65344 7.86468 2.65645 -116.39124 991.21879
|
|
7655.0000 -121.42824 -114.74243 6.68581 2.71530 -115.57149 1012.49500
|
|
7660.0000 -121.61869 -114.57711 7.04158 2.78921 -114.54166 1054.74008
|
|
7665.0000 -122.77064 -115.95844 6.81220 2.69004 -115.92333 1035.69191
|
|
7670.0000 -123.80579 -117.23604 6.56974 2.61855 -116.91927 995.98952
|
|
7675.0000 -122.69448 -116.36690 6.32758 2.59505 -117.24670 919.99015
|
|
7680.0000 -123.13125 -117.02075 6.11050 2.63418 -116.70155 1013.40685
|
|
7685.0000 -122.27128 -114.46184 7.80943 2.71993 -115.50698 1060.60809
|
|
7690.0000 -121.91034 -114.91492 6.99542 2.75926 -114.95900 1058.39051
|
|
7695.0000 -122.51581 -115.24336 7.27245 2.75304 -115.04564 1053.92710
|
|
7700.0000 -122.63656 -117.11730 5.51926 2.66592 -116.25941 1005.95960
|
|
7705.0000 -124.91590 -117.12970 7.78620 2.62687 -116.80340 950.11811
|
|
7710.0000 -122.84680 -115.44450 7.40230 2.68165 -116.04029 1011.48684
|
|
7715.0000 -121.24829 -113.51794 7.73034 2.77005 -114.80871 1091.93971
|
|
7720.0000 -122.24394 -115.42739 6.81655 2.80441 -114.32999 1113.62203
|
|
7725.0000 -122.05339 -114.99538 7.05801 2.70164 -115.76179 1008.98173
|
|
7730.0000 -123.07672 -116.20836 6.86836 2.74471 -115.16173 1043.67248
|
|
7735.0000 -123.39251 -116.67031 6.72220 2.71515 -115.57356 1034.89317
|
|
7740.0000 -123.82232 -117.49314 6.32918 2.56123 -117.71787 948.49252
|
|
7745.0000 -122.24368 -115.27563 6.96805 2.67903 -116.07675 990.78009
|
|
7750.0000 -122.00201 -115.46398 6.53803 2.73111 -115.35112 1028.60859
|
|
MELTING PROCESS: loop number 32 T-loop= 1091.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1091.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.48718 1.55207 -8.46456
|
|
force_rgl> df(natom) 0.76106 1.60068 -0.87322
|
|
7755.0000 -122.03204 -115.23870 6.79334 2.74390 -115.17296 1071.69786
|
|
7760.0000 -122.72790 -114.78463 7.94328 2.77633 -114.72115 1092.21133
|
|
7765.0000 -121.77658 -115.39309 6.38349 2.74487 -115.15944 1070.95272
|
|
7770.0000 -120.75330 -113.94666 6.80664 2.74172 -115.20334 1073.77508
|
|
7775.0000 -121.05012 -113.61675 7.43337 2.86370 -113.50396 1142.10648
|
|
7780.0000 -121.49074 -114.47605 7.01469 2.81193 -114.22514 1099.56727
|
|
7785.0000 -122.83819 -114.22556 8.61263 2.78886 -114.54654 1121.50966
|
|
7790.0000 -122.67602 -115.91489 6.76113 2.65745 -116.37736 1021.59740
|
|
7795.0000 -124.20756 -118.35540 5.85216 2.65313 -116.43760 947.37577
|
|
7800.0000 -121.68586 -115.48327 6.20259 2.61522 -116.96569 959.60322
|
|
7805.0000 -121.94981 -113.78258 8.16723 2.76188 -114.92242 1090.74254
|
|
7810.0000 -121.14017 -114.35076 6.78941 2.79492 -114.46215 1100.70027
|
|
7815.0000 -122.52651 -114.97079 7.55572 2.79744 -114.42704 1116.13553
|
|
7820.0000 -120.84307 -113.54384 7.29923 2.75788 -114.97823 1058.84360
|
|
7825.0000 -120.51946 -112.94766 7.57179 2.90010 -112.99686 1154.29768
|
|
7830.0000 -122.87718 -116.36438 6.51280 2.81760 -114.14619 1111.47812
|
|
7835.0000 -122.05538 -115.96057 6.09481 2.67459 -116.13862 1034.28719
|
|
7840.0000 -121.60532 -114.98945 6.61586 2.74408 -115.17047 1057.03649
|
|
7845.0000 -123.44622 -116.77155 6.67467 2.67844 -116.08491 987.14748
|
|
7850.0000 -123.04435 -114.25739 8.78696 2.68112 -116.04762 1016.17767
|
|
7855.0000 -121.11362 -113.55819 7.55543 2.85294 -113.65393 1114.53628
|
|
7860.0000 -122.11240 -114.12749 7.98492 2.82052 -114.10554 1090.93182
|
|
7865.0000 -121.87575 -114.91972 6.95604 2.79386 -114.47696 1047.05209
|
|
7870.0000 -120.51646 -113.44945 7.06701 2.78029 -114.66606 1093.07455
|
|
7875.0000 -122.99114 -115.39230 7.59884 2.77150 -114.78844 1036.84697
|
|
7880.0000 -124.20867 -117.06931 7.13936 2.66155 -116.32019 1012.25566
|
|
7885.0000 -120.79696 -111.18498 9.61198 2.81671 -114.15855 1130.97766
|
|
7890.0000 -120.65946 -113.06447 7.59499 2.92943 -112.58822 1198.88317
|
|
7895.0000 -119.05580 -111.49113 7.56467 2.85349 -113.64626 1146.63180
|
|
7900.0000 -121.46883 -113.14190 8.32693 2.87199 -113.38844 1166.59466
|
|
7905.0000 -120.92576 -112.52138 8.40438 2.83868 -113.85259 1109.05850
|
|
7910.0000 -123.29786 -114.08687 9.21100 2.86431 -113.49546 1163.27037
|
|
7915.0000 -119.36491 -113.02967 6.33523 2.88367 -113.22572 1158.27164
|
|
7920.0000 -121.57916 -113.69683 7.88233 2.92558 -112.64190 1153.68748
|
|
7925.0000 -119.55378 -111.99962 7.55416 2.95177 -112.27698 1178.10931
|
|
7930.0000 -121.64479 -114.78158 6.86321 2.88549 -113.20036 1134.53001
|
|
7935.0000 -120.78393 -113.03700 7.74693 2.79444 -114.46886 1125.49735
|
|
7940.0000 -122.62341 -116.19861 6.42479 2.74174 -115.20309 1053.99315
|
|
7945.0000 -121.70688 -114.84892 6.85795 2.74460 -115.16321 1037.55039
|
|
7950.0000 -121.37418 -114.34499 7.02920 2.78212 -114.64047 1105.18229
|
|
7955.0000 -122.15264 -114.52429 7.62835 2.83308 -113.93054 1101.35209
|
|
7960.0000 -122.96704 -114.87024 8.09680 2.78608 -114.58530 1106.68409
|
|
7965.0000 -123.05560 -116.74003 6.31557 2.77738 -114.70657 1106.66732
|
|
7970.0000 -123.23238 -116.40985 6.82253 2.64599 -116.53706 995.42080
|
|
7975.0000 -123.00368 -116.64119 6.36249 2.65405 -116.42469 969.19182
|
|
7980.0000 -122.72737 -117.06224 5.66513 2.64233 -116.58804 961.63372
|
|
7985.0000 -122.22276 -114.29498 7.92778 2.68678 -115.96870 976.25051
|
|
7990.0000 -121.24460 -113.75976 7.48484 2.83003 -113.97309 1047.05069
|
|
7995.0000 -120.29617 -112.98099 7.31518 2.92517 -112.64761 1178.03632
|
|
8000.0000 -122.13962 -115.77805 6.36157 2.82410 -114.05564 1107.12275
|
|
MELTING PROCESS: loop number 33 T-loop= 1116.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1116.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.93280 -3.77683 2.01611
|
|
force_rgl> df(natom) -1.07244 -1.97229 -1.20089
|
|
8005.0000 -122.32280 -115.24622 7.07658 2.68210 -116.03392 990.65822
|
|
8010.0000 -121.35505 -114.09911 7.25594 2.79389 -114.47659 1105.77080
|
|
8015.0000 -120.63185 -112.70052 7.93133 2.89177 -113.11285 1124.35182
|
|
8020.0000 -121.55358 -114.08842 7.46516 2.88827 -113.16162 1156.58913
|
|
8025.0000 -120.51826 -113.13289 7.38537 2.84930 -113.70464 1139.21355
|
|
8030.0000 -120.20969 -112.36259 7.84710 2.93056 -112.57247 1174.98991
|
|
8035.0000 -121.00558 -112.80165 8.20393 2.91488 -112.79098 1153.88345
|
|
8040.0000 -122.07998 -114.73249 7.34748 2.84263 -113.79746 1108.75313
|
|
8045.0000 -122.20965 -114.07855 8.13111 2.76616 -114.86291 1068.60160
|
|
8050.0000 -122.28339 -114.37138 7.91201 2.80215 -114.36141 1118.24494
|
|
8055.0000 -122.55467 -113.82086 8.73381 2.76378 -114.89597 1120.13432
|
|
8060.0000 -120.84753 -115.40713 5.44040 2.82092 -114.10000 1111.65979
|
|
8065.0000 -122.44867 -114.56231 7.88636 2.76903 -114.82283 1038.88549
|
|
8070.0000 -121.39543 -114.20162 7.19380 2.81710 -114.15315 1063.78248
|
|
8075.0000 -120.67367 -112.91133 7.76235 2.86181 -113.53028 1183.81513
|
|
8080.0000 -120.65280 -113.37174 7.28106 2.92183 -112.69416 1187.11086
|
|
8085.0000 -122.38707 -113.95968 8.42739 2.86176 -113.53092 1128.08481
|
|
8090.0000 -120.73586 -112.52973 8.20614 2.84330 -113.78812 1145.82096
|
|
8095.0000 -122.16050 -114.43486 7.72564 2.89677 -113.04330 1142.30583
|
|
8100.0000 -122.99851 -114.47198 8.52653 2.84906 -113.70796 1135.03218
|
|
8105.0000 -120.31625 -113.10388 7.21237 2.84150 -113.81324 1174.42031
|
|
8110.0000 -120.73512 -115.00031 5.73481 2.80887 -114.26781 1127.91527
|
|
8115.0000 -121.75087 -113.66125 8.08962 2.79668 -114.43768 1073.67956
|
|
8120.0000 -121.23371 -114.12078 7.11293 2.86363 -113.50492 1152.34494
|
|
8125.0000 -120.62797 -112.26029 8.36768 2.92179 -112.69467 1138.56378
|
|
8130.0000 -120.50377 -114.06097 6.44281 2.82161 -114.09038 1116.94059
|
|
8135.0000 -123.35900 -116.25918 7.09983 2.79601 -114.44701 1075.40678
|
|
8140.0000 -120.95146 -114.50690 6.44457 2.76440 -114.88740 1040.68669
|
|
8145.0000 -121.96965 -115.02199 6.94766 2.73628 -115.27914 1008.28276
|
|
8150.0000 -121.67492 -114.00166 7.67326 2.82020 -114.11002 1104.31441
|
|
8155.0000 -122.33591 -115.98697 6.34894 2.79124 -114.51339 1092.91784
|
|
8160.0000 -123.27554 -116.63569 6.63985 2.70087 -115.77244 1034.95066
|
|
8165.0000 -122.17374 -115.37784 6.79591 2.71322 -115.60042 1041.49432
|
|
8170.0000 -123.10341 -115.97266 7.13075 2.67567 -116.12347 999.92288
|
|
8175.0000 -121.06818 -114.59113 6.47705 2.74311 -115.18393 1050.63809
|
|
8180.0000 -121.57413 -114.20266 7.37147 2.81780 -114.14344 1138.31011
|
|
8185.0000 -122.59674 -115.03306 7.56368 2.78696 -114.57301 1098.64339
|
|
8190.0000 -121.38074 -113.51684 7.86391 2.84434 -113.77364 1105.18632
|
|
8195.0000 -122.20091 -115.47649 6.72441 2.83471 -113.90778 1145.64658
|
|
8200.0000 -122.45266 -115.91757 6.53509 2.69150 -115.90301 1016.61424
|
|
8205.0000 -121.47112 -116.08356 5.38756 2.74281 -115.18822 1044.44951
|
|
8210.0000 -121.21381 -114.72803 6.48578 2.78398 -114.61458 1082.14472
|
|
8215.0000 -120.81685 -113.20911 7.60774 2.77240 -114.77588 1062.48200
|
|
8220.0000 -121.85046 -114.16533 7.68512 2.92606 -112.63519 1184.28938
|
|
8225.0000 -121.34404 -113.89351 7.45053 2.77281 -114.77023 1070.54080
|
|
8230.0000 -121.99611 -115.31107 6.68504 2.85769 -113.58770 1137.09967
|
|
8235.0000 -120.66200 -114.05204 6.60997 2.81341 -114.20454 1073.45768
|
|
8240.0000 -123.10152 -115.93100 7.17052 2.75901 -114.96253 1061.33372
|
|
8245.0000 -122.59317 -115.33338 7.25979 2.69904 -115.79794 1045.20148
|
|
8250.0000 -121.97265 -114.85895 7.11370 2.72049 -115.49910 1057.73768
|
|
MELTING PROCESS: loop number 34 T-loop= 1141.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1141.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.67880 4.17713 -0.11305
|
|
force_rgl> df(natom) -4.45156 -1.79700 -0.74453
|
|
8255.0000 -120.52078 -113.65427 6.86651 2.79562 -114.45240 1090.53247
|
|
8260.0000 -119.88986 -112.89423 6.99563 2.85222 -113.66390 1141.14693
|
|
8265.0000 -120.88580 -112.54190 8.34390 2.93157 -112.55838 1171.81562
|
|
8270.0000 -120.94250 -114.22809 6.71441 2.89196 -113.11032 1192.38671
|
|
8275.0000 -122.08160 -114.53458 7.54703 2.79405 -114.47436 1097.53763
|
|
8280.0000 -118.91683 -111.75378 7.16304 2.92216 -112.68953 1174.72420
|
|
8285.0000 -119.50721 -112.87033 6.63688 2.96732 -112.06039 1206.81186
|
|
8290.0000 -121.08219 -111.93263 9.14956 2.92793 -112.60916 1174.49962
|
|
8295.0000 -121.92416 -110.21892 11.70524 3.00391 -111.55065 1258.41946
|
|
8300.0000 -121.46666 -112.82321 8.64346 2.99624 -111.65742 1284.57856
|
|
8305.0000 -120.75355 -112.49395 8.25960 2.89613 -113.05210 1172.78012
|
|
8310.0000 -120.36434 -112.89394 7.47041 2.92336 -112.67274 1198.99913
|
|
8315.0000 -121.83686 -115.60988 6.22699 2.77416 -114.75135 1103.97276
|
|
8320.0000 -121.81191 -115.04125 6.77066 2.73786 -115.25715 1070.90290
|
|
8325.0000 -119.42973 -112.09899 7.33074 2.90066 -112.98909 1154.43923
|
|
8330.0000 -120.81918 -112.53958 8.27960 2.91141 -112.83928 1145.74649
|
|
8335.0000 -121.40937 -113.12753 8.28184 2.91369 -112.80749 1150.75844
|
|
8340.0000 -120.26383 -112.38248 7.88135 2.92074 -112.70933 1193.35709
|
|
8345.0000 -120.35401 -111.11292 9.24108 3.00631 -111.51712 1249.30921
|
|
8350.0000 -121.42328 -114.16537 7.25791 2.92593 -112.63706 1193.62437
|
|
8355.0000 -121.17863 -113.09821 8.08042 2.82638 -114.02388 1130.13293
|
|
8360.0000 -120.38167 -112.44180 7.93987 2.88044 -113.27076 1152.40543
|
|
8365.0000 -120.62071 -114.16156 6.45915 2.86305 -113.51308 1144.88739
|
|
8370.0000 -123.46220 -115.26656 8.19564 2.80719 -114.29121 1113.27522
|
|
8375.0000 -120.38456 -113.86539 6.51917 2.85467 -113.62977 1115.21932
|
|
8380.0000 -119.31266 -114.12594 5.18672 2.79626 -114.44355 1104.69499
|
|
8385.0000 -122.57625 -114.22485 8.35140 2.80790 -114.28128 1079.17834
|
|
8390.0000 -120.45978 -113.26834 7.19144 2.75279 -115.04918 1070.42986
|
|
8395.0000 -120.39755 -112.07998 8.31757 2.91980 -112.72236 1176.84737
|
|
8400.0000 -122.19454 -114.06306 8.13148 2.91200 -112.83106 1192.46812
|
|
8405.0000 -123.38198 -114.69677 8.68521 2.79841 -114.41361 1069.61026
|
|
8410.0000 -122.88133 -114.99715 7.88418 2.85488 -113.62683 1131.85570
|
|
8415.0000 -122.15123 -114.77543 7.37581 2.69927 -115.79476 1040.97660
|
|
8420.0000 -119.44663 -111.47195 7.97468 2.86848 -113.43742 1122.08407
|
|
8425.0000 -121.15742 -113.29580 7.86162 2.94816 -112.32733 1196.86921
|
|
8430.0000 -119.62027 -112.61577 7.00451 2.90187 -112.97219 1198.18321
|
|
8435.0000 -120.64620 -113.46999 7.17621 2.94578 -112.36041 1245.67320
|
|
8440.0000 -122.14378 -113.28487 8.85891 2.86852 -113.43687 1166.51175
|
|
8445.0000 -121.43685 -111.07883 10.35801 2.88786 -113.16736 1144.87578
|
|
8450.0000 -119.29008 -112.05330 7.23678 2.99884 -111.62125 1259.01147
|
|
8455.0000 -121.10017 -114.44750 6.65267 2.77703 -114.71135 1095.98278
|
|
8460.0000 -120.73410 -115.00500 5.72910 2.77955 -114.67627 1091.85545
|
|
8465.0000 -122.92086 -116.43744 6.48342 2.72756 -115.40063 1036.25648
|
|
8470.0000 -122.54653 -114.82264 7.72389 2.73428 -115.30697 1072.97531
|
|
8475.0000 -122.58992 -116.42597 6.16395 2.72096 -115.49263 1034.52543
|
|
8480.0000 -121.42351 -114.97331 6.45020 2.68335 -116.01648 1018.99064
|
|
8485.0000 -122.69707 -115.92178 6.77529 2.75415 -115.03024 1073.69936
|
|
8490.0000 -122.09517 -113.90556 8.18960 2.83173 -113.94931 1172.72641
|
|
8495.0000 -121.49907 -114.92018 6.57889 2.79195 -114.50354 1088.60118
|
|
8500.0000 -121.10969 -113.55651 7.55318 2.83053 -113.96606 1094.65912
|
|
MELTING PROCESS: loop number 35 T-loop= 1166.0000000000000
|
|
main_MD> interactions number 35 at Temperature= 1166.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.10674 2.75799 0.29555
|
|
force_rgl> df(natom) 0.96820 -2.13611 2.60758
|
|
8505.0000 -120.76701 -113.13458 7.63243 2.86141 -113.53589 1122.46585
|
|
8510.0000 -119.84081 -112.54237 7.29844 2.89127 -113.11990 1156.47157
|
|
8515.0000 -122.75821 -114.36882 8.38938 2.81449 -114.18959 1111.42328
|
|
8520.0000 -120.70979 -114.12053 6.58926 2.86596 -113.47251 1131.59335
|
|
8525.0000 -121.65227 -113.96657 7.68570 2.89128 -113.11979 1147.93011
|
|
8530.0000 -121.07200 -112.07269 8.99931 2.88467 -113.21188 1136.61439
|
|
8535.0000 -119.93062 -111.30183 8.62878 2.97681 -111.92814 1218.03410
|
|
8540.0000 -119.24960 -110.76156 8.48804 2.99251 -111.70936 1222.26583
|
|
8545.0000 -118.82334 -109.59035 9.23300 3.18785 -108.98798 1324.55248
|
|
8550.0000 -121.11461 -112.24367 8.87094 3.08768 -110.38353 1333.78366
|
|
8555.0000 -122.27683 -115.39258 6.88425 2.84511 -113.76297 1140.43923
|
|
8560.0000 -122.30934 -115.95438 6.35496 2.79378 -114.47804 1057.87051
|
|
8565.0000 -121.89819 -113.56358 8.33462 2.72926 -115.37696 1081.37032
|
|
8570.0000 -122.67022 -114.40462 8.26560 2.80256 -114.35573 1096.46227
|
|
8575.0000 -120.26230 -113.96456 6.29774 2.84683 -113.73893 1111.67658
|
|
8580.0000 -122.15653 -114.80405 7.35248 2.80956 -114.25825 1064.56873
|
|
8585.0000 -120.50319 -113.18284 7.32035 2.79759 -114.42505 1113.09678
|
|
8590.0000 -122.63013 -115.07029 7.55984 2.82647 -114.02257 1122.13972
|
|
8595.0000 -122.62921 -115.68307 6.94614 2.80133 -114.37290 1107.24364
|
|
8600.0000 -122.05382 -115.15680 6.89702 2.68967 -115.92846 1008.29055
|
|
8605.0000 -122.31132 -114.83412 7.47719 2.73152 -115.34540 1013.62270
|
|
8610.0000 -119.58697 -112.39393 7.19304 2.83072 -113.96349 1122.49136
|
|
8615.0000 -119.97129 -111.50607 8.46522 3.01744 -111.36209 1290.01990
|
|
8620.0000 -121.82815 -114.54939 7.27875 2.88950 -113.14450 1149.08892
|
|
8625.0000 -119.94766 -112.72809 7.21957 2.91573 -112.77912 1184.14834
|
|
8630.0000 -120.83443 -113.76375 7.07068 2.93879 -112.45783 1207.56617
|
|
8635.0000 -119.32806 -112.34987 6.97820 2.95001 -112.30155 1150.40411
|
|
8640.0000 -120.13699 -112.31742 7.81957 2.92621 -112.63310 1180.26723
|
|
8645.0000 -121.20215 -112.78144 8.42071 2.94226 -112.40945 1141.38057
|
|
8650.0000 -120.80011 -112.03698 8.76314 2.90018 -112.99567 1175.45292
|
|
8655.0000 -121.61522 -113.43985 8.17537 2.94208 -112.41196 1201.65258
|
|
8660.0000 -120.48380 -111.68323 8.80056 2.91410 -112.80175 1179.21117
|
|
8665.0000 -119.43224 -111.47121 7.96103 3.05040 -110.90294 1262.93789
|
|
8670.0000 -120.34363 -112.46794 7.87570 2.97476 -111.95673 1165.69327
|
|
8675.0000 -122.03519 -114.95500 7.08018 2.92389 -112.66538 1144.79474
|
|
8680.0000 -121.98262 -112.69638 9.28624 2.85300 -113.65310 1137.24806
|
|
8685.0000 -120.29071 -112.46509 7.82562 2.96180 -112.13722 1162.98149
|
|
8690.0000 -121.51580 -113.61905 7.89675 2.95798 -112.19049 1202.63635
|
|
8695.0000 -122.27816 -115.46038 6.81778 2.85141 -113.67525 1157.41828
|
|
8700.0000 -121.27532 -114.75927 6.51604 2.74787 -115.11767 1069.95176
|
|
8705.0000 -121.03593 -113.44331 7.59262 2.86017 -113.55318 1153.50119
|
|
8710.0000 -123.22526 -114.73301 8.49225 2.79566 -114.45193 1141.33800
|
|
8715.0000 -121.72016 -114.62340 7.09676 2.77864 -114.68903 1077.46115
|
|
8720.0000 -120.53759 -113.94008 6.59751 2.79431 -114.47073 1039.93114
|
|
8725.0000 -122.30156 -113.17809 9.12347 2.90898 -112.87319 1188.19406
|
|
8730.0000 -120.43592 -112.42973 8.00619 2.91092 -112.84608 1221.06982
|
|
8735.0000 -121.22604 -113.87111 7.35493 2.90822 -112.88374 1166.26234
|
|
8740.0000 -121.58040 -113.31814 8.26226 2.83740 -113.87032 1084.67914
|
|
8745.0000 -119.30654 -111.59680 7.70974 2.98890 -111.75971 1256.10332
|
|
8750.0000 -120.24415 -112.66443 7.57971 2.93640 -112.49117 1214.55387
|
|
MELTING PROCESS: loop number 36 T-loop= 1191.0000000000000
|
|
main_MD> interactions number 36 at Temperature= 1191.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.93707 -1.32473 3.22515
|
|
force_rgl> df(natom) -4.27282 1.60814 -0.87197
|
|
8755.0000 -120.36782 -111.73902 8.62880 2.97126 -112.00549 1200.20605
|
|
8760.0000 -122.57921 -114.11619 8.46302 2.83493 -113.90484 1132.68608
|
|
8765.0000 -122.77207 -114.63463 8.13744 2.83430 -113.91351 1172.03576
|
|
8770.0000 -120.87572 -114.60998 6.26573 2.77522 -114.73666 1070.95106
|
|
8775.0000 -122.15370 -115.97251 6.18119 2.68661 -115.97118 998.34413
|
|
8780.0000 -121.56119 -113.63389 7.92731 2.81165 -114.22912 1102.53232
|
|
8785.0000 -121.21311 -114.07008 7.14303 2.92374 -112.66746 1196.81728
|
|
8790.0000 -120.47532 -112.33131 8.14401 2.89253 -113.10238 1242.59917
|
|
8795.0000 -122.84547 -114.15924 8.68623 2.85489 -113.62665 1164.87168
|
|
8800.0000 -120.10382 -111.46761 8.63621 2.91366 -112.80789 1233.85051
|
|
8805.0000 -121.09055 -113.81915 7.27141 2.89422 -113.07884 1149.85750
|
|
8810.0000 -121.73914 -114.60040 7.13874 2.75182 -115.06266 1074.24405
|
|
8815.0000 -121.73240 -114.30501 7.42739 2.73964 -115.23229 1084.93242
|
|
8820.0000 -119.61499 -112.27971 7.33527 2.96597 -112.07924 1243.90228
|
|
8825.0000 -121.55458 -113.16304 8.39154 2.95529 -112.22795 1171.42935
|
|
8830.0000 -120.19115 -112.26225 7.92891 2.95281 -112.26252 1202.86510
|
|
8835.0000 -119.59735 -111.94804 7.64931 2.99950 -111.61204 1232.02885
|
|
8840.0000 -120.67915 -111.31073 9.36843 2.98255 -111.84816 1219.39045
|
|
8845.0000 -117.53381 -110.26218 7.27163 3.00132 -111.58666 1246.07111
|
|
8850.0000 -119.18047 -109.78720 9.39328 3.06802 -110.65741 1320.81576
|
|
8855.0000 -121.56993 -114.27827 7.29166 3.00231 -111.57292 1268.32984
|
|
8860.0000 -118.34688 -111.63862 6.70826 2.85161 -113.67245 1099.60262
|
|
8865.0000 -121.31021 -114.08500 7.22521 2.87994 -113.27774 1127.51065
|
|
8870.0000 -121.83701 -114.85761 6.97940 2.84472 -113.76840 1162.01041
|
|
8875.0000 -120.04821 -112.81995 7.22827 2.86841 -113.43832 1126.85880
|
|
8880.0000 -120.44964 -112.44837 8.00127 2.87259 -113.38017 1100.95953
|
|
8885.0000 -120.30415 -111.92015 8.38400 2.94064 -112.43208 1225.57429
|
|
8890.0000 -119.37960 -109.39288 9.98672 3.04887 -110.92430 1262.06852
|
|
8895.0000 -119.12404 -111.43304 7.69099 3.08054 -110.48307 1361.12347
|
|
8900.0000 -119.13378 -111.23835 7.89543 3.02714 -111.22701 1262.46414
|
|
8905.0000 -121.52828 -114.70188 6.82639 2.92776 -112.61143 1168.81773
|
|
8910.0000 -122.76882 -113.82603 8.94279 2.81930 -114.12253 1114.66287
|
|
8915.0000 -120.63044 -111.83831 8.79213 2.95648 -112.21143 1229.60552
|
|
8920.0000 -119.57716 -111.22728 8.34987 2.99532 -111.67034 1233.44800
|
|
8925.0000 -118.68017 -110.72982 7.95034 2.98246 -111.84938 1225.54641
|
|
8930.0000 -122.09664 -113.98381 8.11283 2.98806 -111.77140 1233.51160
|
|
8935.0000 -120.72825 -112.65717 8.07108 2.86316 -113.51149 1096.59395
|
|
8940.0000 -122.38411 -115.08382 7.30029 2.84333 -113.78781 1154.90363
|
|
8945.0000 -122.37927 -112.54112 9.83816 2.80629 -114.30374 1101.60007
|
|
8950.0000 -118.66306 -112.82618 5.83688 2.91171 -112.83506 1147.97066
|
|
8955.0000 -120.18794 -110.70276 9.48518 3.07419 -110.57151 1274.29730
|
|
8960.0000 -121.38760 -113.51813 7.86947 2.97968 -111.88815 1224.47415
|
|
8965.0000 -120.96823 -112.56142 8.40682 2.89273 -113.09957 1179.64773
|
|
8970.0000 -119.06337 -112.24168 6.82169 2.89989 -112.99971 1129.36304
|
|
8975.0000 -120.75633 -112.16920 8.58713 2.91533 -112.78472 1178.81271
|
|
8980.0000 -121.89559 -112.56683 9.32876 2.97465 -111.95822 1226.09898
|
|
8985.0000 -119.97809 -112.82012 7.15797 2.91659 -112.76710 1183.07858
|
|
8990.0000 -121.65267 -113.61273 8.03993 2.90040 -112.99261 1158.97592
|
|
8995.0000 -120.08821 -111.94069 8.14752 2.94412 -112.38356 1192.60358
|
|
9000.0000 -119.43688 -111.07047 8.36640 2.97470 -111.95751 1194.06953
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 23.3009749 [s].
|
|
main_MD> Deallocating global variables
|