494 lines
47 KiB
Plaintext
494 lines
47 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 100.00000000000000 [K] and a rate of 3.9999999999999997E+023 [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_27.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 = 27 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: 400
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main_MD> Size of nv and nvoiz: 27 2700
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main_MD> Size of nv and nvoiz: 27 2700
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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 = 27
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 6.9851823591789416E-002 0.13663394896255060 -0.10175612382615166 initial drift of cluster / NP1 for coalescence
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init> 0.37927455990565417 0.29175768329071317 0.32603390336087990 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) -2.24777 0.94399 -0.14010
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force_rgl> df(natom) -0.76164 1.31490 -1.61255
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preparo> THERMALIZATION PROCESS AT 306.64241712452821
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -64.164053109945371 1.2651625755915723 -65.429215685536946 3.8706305515692643E-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 8
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MELTING PROCESS: loop number 1 T-loop= 406.00000000000000
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main_MD> interactions number 1 at Temperature= 406.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.89669 -2.99038 -1.50535
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force_rgl> df(natom) 0.92829 0.36479 -1.23681
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5.0000 -65.10144 -63.62589 1.47556 1.77068 -63.71392 401.07574
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10.0000 -64.81239 -63.92301 0.88938 1.77249 -63.69758 398.31784
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15.0000 -64.89616 -63.40884 1.48732 1.77964 -63.63320 412.93316
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20.0000 -65.16038 -63.62127 1.53912 1.78087 -63.62213 402.34352
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25.0000 -64.88902 -63.70408 1.18494 1.78551 -63.58041 423.45063
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30.0000 -65.60497 -64.11537 1.48960 1.74306 -63.96250 379.08956
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35.0000 -65.48886 -64.36151 1.12735 1.74412 -63.95292 387.68574
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40.0000 -65.32501 -64.13422 1.19079 1.70336 -64.31974 329.47738
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45.0000 -65.33294 -64.27842 1.05453 1.73087 -64.07219 359.22088
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50.0000 -65.46847 -64.08782 1.38065 1.72343 -64.13912 356.15434
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55.0000 -64.87216 -63.09988 1.77228 1.78683 -63.56849 425.41679
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60.0000 -64.87235 -63.71818 1.15417 1.79529 -63.49238 450.20399
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65.0000 -65.09924 -63.94630 1.15293 1.73375 -64.04624 362.25356
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70.0000 -64.94938 -63.34829 1.60109 1.78293 -63.60365 400.83945
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75.0000 -64.95803 -63.49008 1.46795 1.81134 -63.34794 453.83734
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80.0000 -65.36483 -64.12143 1.24341 1.77323 -63.69091 418.05725
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85.0000 -65.50520 -64.41529 1.08992 1.70918 -64.26739 343.29330
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90.0000 -65.55368 -64.51590 1.03777 1.71457 -64.21888 343.38687
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95.0000 -65.40716 -63.99870 1.40846 1.70974 -64.26232 334.54083
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100.0000 -65.12353 -64.09169 1.03184 1.75615 -63.84463 398.96839
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105.0000 -65.17551 -63.82871 1.34680 1.72012 -64.16892 358.62130
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110.0000 -64.90364 -63.65115 1.25249 1.78219 -63.61028 435.05631
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115.0000 -65.17731 -63.96037 1.21694 1.75346 -63.86882 394.22047
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120.0000 -64.93511 -63.47915 1.45596 1.77324 -63.69080 410.65949
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125.0000 -65.03179 -63.78105 1.25074 1.76485 -63.76635 404.93406
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130.0000 -65.42932 -63.69597 1.73335 1.76787 -63.73915 410.83884
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135.0000 -65.38467 -63.74280 1.64187 1.72328 -64.14044 355.52999
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140.0000 -65.33805 -63.76482 1.57323 1.76488 -63.76609 408.20575
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145.0000 -65.45745 -64.06080 1.39666 1.73713 -64.01579 379.75360
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150.0000 -65.04199 -63.79864 1.24335 1.73881 -64.00073 388.21908
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155.0000 -65.19613 -63.78782 1.40831 1.76423 -63.77192 411.61137
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160.0000 -65.31346 -63.76306 1.55039 1.76830 -63.73531 396.62382
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165.0000 -64.98610 -63.45928 1.52682 1.77400 -63.68399 418.98156
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170.0000 -65.52128 -64.12168 1.39960 1.75362 -63.86741 396.00138
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175.0000 -65.24454 -63.98008 1.26446 1.76235 -63.78885 436.06150
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180.0000 -65.13673 -63.42944 1.70730 1.76872 -63.73148 405.59813
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185.0000 -65.17548 -63.76817 1.40730 1.79794 -63.46857 438.49825
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190.0000 -65.16224 -63.52240 1.63984 1.79036 -63.53676 440.52078
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195.0000 -65.09307 -63.83286 1.26021 1.79308 -63.51225 447.32486
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200.0000 -65.18314 -64.02614 1.15700 1.77055 -63.71509 418.44356
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205.0000 -65.17770 -63.68523 1.49247 1.77528 -63.67249 414.70441
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210.0000 -65.17395 -63.80705 1.36690 1.78485 -63.58634 416.15035
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215.0000 -65.08321 -63.61213 1.47108 1.75671 -63.83957 398.71066
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220.0000 -65.45636 -64.16053 1.29584 1.74995 -63.90049 388.42613
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225.0000 -65.34598 -63.87831 1.46768 1.73885 -64.00032 370.66893
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230.0000 -65.26787 -63.99539 1.27248 1.74416 -63.95255 378.87452
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235.0000 -65.34431 -64.15519 1.18912 1.72333 -64.14004 366.29992
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240.0000 -65.43058 -64.06344 1.36715 1.71256 -64.23700 355.31282
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245.0000 -65.21287 -64.00734 1.20552 1.72159 -64.15568 356.50944
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250.0000 -65.64228 -64.02029 1.62199 1.73328 -64.05047 371.70543
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MELTING PROCESS: loop number 2 T-loop= 506.00000000000000
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main_MD> interactions number 2 at Temperature= 506.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.75579 1.59732 2.77631
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force_rgl> df(natom) 1.03970 -1.23557 -1.66229
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255.0000 -64.25419 -62.90060 1.35359 1.80519 -63.40333 411.51895
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260.0000 -64.85325 -62.91178 1.94148 1.85216 -62.98053 489.06469
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265.0000 -64.08235 -62.35385 1.72850 1.86830 -62.83530 515.21673
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270.0000 -64.59141 -62.85783 1.73358 1.89369 -62.60676 555.97741
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275.0000 -65.06441 -63.15166 1.91275 1.84466 -63.04803 505.07073
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280.0000 -64.79072 -63.20716 1.58355 1.84452 -63.04934 495.89097
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285.0000 -64.92871 -63.94058 0.98813 1.78956 -63.54394 445.89668
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290.0000 -65.14108 -63.70017 1.44091 1.76271 -63.78562 400.82714
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295.0000 -64.91951 -63.26798 1.65153 1.77968 -63.63286 415.62195
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300.0000 -64.99000 -63.21030 1.77970 1.81490 -63.31591 451.90844
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305.0000 -64.53438 -62.74105 1.79333 1.86775 -62.84027 504.22124
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310.0000 -64.33571 -62.27739 2.05832 1.89095 -62.63141 519.37816
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315.0000 -64.72453 -62.76487 1.95966 1.90927 -62.46658 575.08252
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320.0000 -64.83328 -62.97535 1.85793 1.87631 -62.76320 541.63066
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325.0000 -64.91675 -63.07952 1.83724 1.82536 -63.22172 476.50237
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330.0000 -63.86351 -62.07159 1.79192 1.89470 -62.59768 572.03643
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335.0000 -64.67453 -62.81104 1.86349 1.92463 -62.32829 552.22650
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340.0000 -64.89347 -63.21914 1.67433 1.86569 -62.85882 516.81730
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345.0000 -64.66517 -62.68312 1.98205 1.85462 -62.95844 497.23015
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350.0000 -65.03219 -63.36211 1.67008 1.86006 -62.90944 499.46496
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355.0000 -65.10450 -63.66214 1.44237 1.78548 -63.58067 411.71215
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360.0000 -65.08956 -63.51446 1.57510 1.82744 -63.20303 456.80662
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365.0000 -64.82630 -62.43944 2.38686 1.82896 -63.18933 470.20211
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370.0000 -64.44070 -62.39490 2.04579 1.90469 -62.50781 542.20374
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375.0000 -64.59573 -62.73437 1.86136 1.87649 -62.76163 501.83369
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380.0000 -64.13514 -62.10617 2.02896 1.90651 -62.49144 534.89341
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385.0000 -64.18196 -62.05381 2.12814 1.97080 -61.91283 586.87372
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390.0000 -64.40396 -62.49382 1.91014 1.93265 -62.25613 586.02687
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395.0000 -64.59213 -62.86927 1.72286 1.88384 -62.69543 504.12834
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400.0000 -64.44106 -62.78361 1.65745 1.89476 -62.59714 506.57461
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405.0000 -64.55903 -62.92211 1.63692 1.87131 -62.80823 503.39790
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410.0000 -65.10750 -63.46580 1.64170 1.84230 -63.06928 494.12673
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415.0000 -65.00328 -63.22126 1.78202 1.81440 -63.32039 469.02783
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420.0000 -65.29856 -63.60809 1.69047 1.82882 -63.19063 470.77179
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425.0000 -64.52099 -63.09516 1.42583 1.80481 -63.40672 436.33859
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430.0000 -64.44032 -62.85398 1.58634 1.84787 -63.01913 498.83706
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435.0000 -65.16944 -63.53381 1.63563 1.82381 -63.23573 469.40083
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440.0000 -64.73706 -62.82286 1.91420 1.85547 -62.95075 524.44103
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445.0000 -64.01259 -62.33986 1.67272 1.85616 -62.94460 502.15399
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450.0000 -64.28370 -62.04661 2.23709 1.93399 -62.24413 563.13602
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455.0000 -64.53355 -62.20907 2.32448 1.92550 -62.32047 598.30692
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460.0000 -64.13391 -62.23019 1.90373 1.92390 -62.33488 555.75194
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465.0000 -64.65669 -62.67161 1.98508 1.94984 -62.10141 607.83086
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470.0000 -64.70173 -63.17430 1.52743 1.90256 -62.52700 541.97046
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475.0000 -65.31623 -63.46506 1.85117 1.80509 -63.40415 456.60863
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480.0000 -64.28826 -62.28518 2.00308 1.85925 -62.91677 512.47524
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485.0000 -64.33899 -62.45856 1.88043 1.92435 -62.33082 555.53791
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490.0000 -64.60723 -63.00287 1.60436 1.90613 -62.49485 570.06496
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495.0000 -64.10175 -61.97734 2.12441 1.93619 -62.22432 558.52414
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500.0000 -64.22475 -62.04165 2.18310 1.91152 -62.44631 561.84303
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MELTING PROCESS: loop number 3 T-loop= 606.00000000000000
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main_MD> interactions number 3 at Temperature= 606.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.07101 -2.90668 4.35195
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force_rgl> df(natom) -0.48036 0.77950 1.26231
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505.0000 -64.38860 -62.00440 2.38420 1.97126 -61.90869 647.07065
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510.0000 -63.86620 -62.02447 1.84173 1.93779 -62.20991 609.32985
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515.0000 -64.61244 -62.72936 1.88308 1.92938 -62.28557 550.33645
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520.0000 -63.79929 -61.38773 2.41156 1.94880 -62.11084 613.65424
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525.0000 -63.81589 -61.11797 2.69792 2.07003 -61.01976 730.35675
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530.0000 -62.92543 -60.67425 2.25118 2.10097 -60.74123 734.49806
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535.0000 -63.16017 -60.73965 2.42053 2.10411 -60.71305 744.78901
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540.0000 -63.81499 -61.37448 2.44050 2.01587 -61.50714 681.10051
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545.0000 -64.04653 -61.87656 2.16997 1.96921 -61.92713 622.38944
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550.0000 -63.72690 -61.35647 2.37044 1.98675 -61.76922 630.68629
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555.0000 -64.22543 -61.85707 2.36837 1.97872 -61.84156 653.71765
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560.0000 -64.97685 -62.71070 2.26615 1.94810 -62.11707 588.68094
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565.0000 -64.67913 -62.32449 2.35464 1.87979 -62.73185 525.12084
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570.0000 -63.86727 -61.68878 2.17849 1.92656 -62.31096 561.23598
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575.0000 -64.20017 -62.58825 1.61192 1.92334 -62.33990 595.84794
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580.0000 -64.73787 -63.15051 1.58736 1.86893 -62.82960 523.59598
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585.0000 -64.38688 -62.42817 1.95871 1.88699 -62.66712 521.13929
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590.0000 -63.61356 -61.81402 1.79955 2.00517 -61.60343 651.69470
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595.0000 -64.06655 -61.97798 2.08857 1.97224 -61.89985 614.82546
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600.0000 -64.68825 -62.31771 2.37054 1.91459 -62.41871 574.26899
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605.0000 -64.92143 -63.17587 1.74556 1.87182 -62.80364 526.50660
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610.0000 -64.36295 -62.01106 2.35189 1.92891 -62.28983 576.94638
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615.0000 -64.21567 -61.90871 2.30696 2.00504 -61.60467 696.37179
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620.0000 -64.23178 -62.12647 2.10531 1.95010 -62.09909 616.37695
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625.0000 -64.25933 -62.81461 1.44472 1.86369 -62.87678 508.57444
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630.0000 -64.79005 -62.25586 2.53418 1.91571 -62.40864 575.28954
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635.0000 -64.26135 -62.33031 1.93104 1.92480 -62.32680 573.47680
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640.0000 -64.11465 -61.80219 2.31245 1.94969 -62.10283 629.08995
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645.0000 -64.01456 -62.06549 1.94907 1.96068 -62.00385 599.77698
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650.0000 -64.00112 -61.71538 2.28573 1.98590 -61.77690 614.60992
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655.0000 -63.44239 -60.90573 2.53665 2.01247 -61.53778 646.86163
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660.0000 -63.67612 -61.14647 2.52965 2.08164 -60.91526 692.30245
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665.0000 -64.69893 -61.81442 2.88451 1.98358 -61.79774 604.93642
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670.0000 -64.43772 -62.09255 2.34518 1.91115 -62.44968 560.70770
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675.0000 -63.70444 -61.39255 2.31189 1.97048 -61.91567 639.22947
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680.0000 -63.52657 -61.25299 2.27358 2.02783 -61.39953 686.84148
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685.0000 -63.98512 -62.11913 1.86599 1.98109 -61.82022 629.51829
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690.0000 -64.05183 -61.12673 2.92509 1.99812 -61.66691 667.53491
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695.0000 -64.33868 -62.08061 2.25807 2.03186 -61.36325 672.20286
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700.0000 -64.65669 -62.10377 2.55292 1.93725 -62.21476 599.58135
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705.0000 -64.22112 -61.74966 2.47146 1.94671 -62.12965 579.93741
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710.0000 -64.36626 -62.12713 2.23913 1.93294 -62.25358 592.24560
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715.0000 -64.53740 -62.40650 2.13090 1.90456 -62.50893 569.89657
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720.0000 -64.23141 -62.27995 1.95146 1.92744 -62.30306 588.82182
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725.0000 -63.85295 -61.88181 1.97114 1.93904 -62.19867 569.93223
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730.0000 -63.63223 -61.41013 2.22210 1.95773 -62.03040 627.62480
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735.0000 -64.22794 -62.41135 1.81659 1.98487 -61.78619 640.56536
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740.0000 -64.46664 -62.22666 2.23998 1.95421 -62.06207 594.04352
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745.0000 -64.24909 -62.24522 2.00387 1.92168 -62.35492 576.69216
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750.0000 -64.85983 -62.45610 2.40372 1.92133 -62.35803 536.52098
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MELTING PROCESS: loop number 4 T-loop= 706.00000000000000
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main_MD> interactions number 4 at Temperature= 706.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.42070 -0.63739 3.52745
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force_rgl> df(natom) -0.46919 0.93969 0.42017
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755.0000 -63.84450 -61.46216 2.38233 1.97778 -61.85001 605.27263
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760.0000 -63.21861 -60.85652 2.36209 2.09180 -60.82384 702.77912
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765.0000 -63.97209 -62.07064 1.90146 1.99274 -61.71532 642.07301
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770.0000 -63.91301 -61.90333 2.00968 2.00526 -61.60262 648.17936
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775.0000 -63.92878 -61.50849 2.42029 2.01436 -61.52075 711.52830
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780.0000 -64.36258 -62.11469 2.24789 2.02413 -61.43280 643.87898
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785.0000 -64.41233 -62.67151 1.74082 1.92737 -62.30367 560.57997
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790.0000 -64.54315 -62.66730 1.87586 1.90212 -62.53089 550.56962
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795.0000 -63.69033 -61.88201 1.80832 1.95690 -62.03792 607.01897
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800.0000 -63.39988 -61.49582 1.90406 1.99236 -61.71878 612.04075
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805.0000 -63.14029 -60.67455 2.46574 2.06923 -61.02690 699.61572
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|
810.0000 -62.88533 -60.45555 2.42978 2.12766 -60.50107 755.85446
|
|
815.0000 -63.11894 -60.36936 2.74958 2.11635 -60.60285 820.12588
|
|
820.0000 -63.30779 -60.40792 2.89987 2.13052 -60.47536 793.39291
|
|
825.0000 -63.66847 -61.42818 2.24029 2.10037 -60.74670 755.27395
|
|
830.0000 -63.91312 -61.90849 2.00463 2.02570 -61.41873 677.71263
|
|
835.0000 -62.91878 -60.87539 2.04339 2.02512 -61.42392 684.42941
|
|
840.0000 -63.95123 -61.32262 2.62861 2.04481 -61.24672 701.47079
|
|
845.0000 -63.42381 -60.81872 2.60509 2.03546 -61.33084 644.85396
|
|
850.0000 -62.77896 -60.59403 2.18494 2.11785 -60.58939 720.88344
|
|
855.0000 -63.39776 -59.89314 3.50462 2.09654 -60.78117 681.72456
|
|
860.0000 -63.34693 -60.80082 2.54611 2.13783 -60.40956 783.61511
|
|
865.0000 -64.19647 -61.33559 2.86088 2.06278 -61.08499 726.87560
|
|
870.0000 -63.84756 -61.38562 2.46194 2.01333 -61.53006 672.96223
|
|
875.0000 -64.48540 -61.41844 3.06696 1.97100 -61.91096 646.72701
|
|
880.0000 -63.34582 -61.90945 1.43637 2.02623 -61.41389 700.27384
|
|
885.0000 -63.97522 -61.80430 2.17092 2.00968 -61.56286 654.84963
|
|
890.0000 -63.54220 -61.85449 1.68771 1.91747 -62.39280 551.61466
|
|
895.0000 -64.15541 -61.11601 3.03940 2.00140 -61.63744 632.63888
|
|
900.0000 -63.88158 -61.05820 2.82338 2.07063 -61.01432 758.61428
|
|
905.0000 -64.15200 -62.21722 1.93478 2.01314 -61.53173 673.84668
|
|
910.0000 -63.39421 -60.80077 2.59343 2.05176 -61.18415 671.11819
|
|
915.0000 -63.57620 -60.72133 2.85487 2.06162 -61.09538 693.25960
|
|
920.0000 -63.81608 -61.21735 2.59874 2.10062 -60.74438 738.10068
|
|
925.0000 -63.38407 -60.88914 2.49493 2.04825 -61.21579 704.85567
|
|
930.0000 -63.34377 -60.96735 2.37642 2.03997 -61.29023 695.71131
|
|
935.0000 -63.51470 -60.82852 2.68618 2.12567 -60.51899 800.54048
|
|
940.0000 -63.47353 -61.60110 1.87243 2.03535 -61.33182 702.33147
|
|
945.0000 -63.21591 -61.20042 2.01549 2.03588 -61.32704 716.10605
|
|
950.0000 -63.13780 -60.24412 2.89367 2.12931 -60.48618 745.92989
|
|
955.0000 -62.96602 -60.10498 2.86104 2.13703 -60.41670 708.65102
|
|
960.0000 -62.72970 -60.90081 1.82889 2.10185 -60.73334 712.60464
|
|
965.0000 -62.81397 -60.35211 2.46187 2.09015 -60.83867 685.15697
|
|
970.0000 -62.92842 -60.06132 2.86710 2.15190 -60.28289 752.31014
|
|
975.0000 -62.89205 -60.24691 2.64514 2.16711 -60.14602 796.30448
|
|
980.0000 -62.80419 -60.19172 2.61248 2.15974 -60.21234 738.82728
|
|
985.0000 -62.52533 -60.02818 2.49715 2.17190 -60.10290 770.74234
|
|
990.0000 -63.67549 -60.97464 2.70085 2.14531 -60.34218 792.28023
|
|
995.0000 -62.55023 -59.76430 2.78593 2.16021 -60.20807 771.82724
|
|
1000.0000 -62.36475 -59.91416 2.45058 2.24651 -59.43144 833.90613
|
|
MELTING PROCESS: loop number 5 T-loop= 806.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 806.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.47341 -2.48557 1.71720
|
|
force_rgl> df(natom) -1.21486 -2.70820 -0.05114
|
|
1005.0000 -63.07012 -60.49431 2.57581 2.19902 -59.85879 835.70648
|
|
1010.0000 -63.43001 -60.56189 2.86812 2.08814 -60.85671 711.60200
|
|
1015.0000 -62.58947 -59.98414 2.60533 2.15244 -60.27801 793.81229
|
|
1020.0000 -63.26597 -59.65645 3.60952 2.16875 -60.13127 853.59487
|
|
1025.0000 -62.12278 -59.87058 2.25221 2.16985 -60.12132 860.53604
|
|
1030.0000 -62.77688 -60.57809 2.19880 2.18521 -59.98312 810.18671
|
|
1035.0000 -63.37307 -60.69192 2.68115 2.12241 -60.54831 751.60877
|
|
1040.0000 -63.62052 -60.71714 2.90337 2.10811 -60.67704 782.16617
|
|
1045.0000 -62.97721 -60.29856 2.67865 2.12718 -60.50540 765.68805
|
|
1050.0000 -62.53336 -60.38065 2.15271 2.11184 -60.64340 739.33685
|
|
1055.0000 -62.52572 -58.98887 3.53685 2.18455 -59.98907 839.65644
|
|
1060.0000 -62.51785 -59.87402 2.64383 2.18995 -59.94045 853.09898
|
|
1065.0000 -62.99012 -60.41575 2.57438 2.18340 -59.99938 783.22564
|
|
1070.0000 -63.03442 -60.17707 2.85734 2.17601 -60.06595 811.74782
|
|
1075.0000 -62.87496 -59.37591 3.49905 2.22008 -59.66929 807.12458
|
|
1080.0000 -62.94382 -59.76561 3.17821 2.17726 -60.05470 783.62729
|
|
1085.0000 -62.62010 -59.75584 2.86426 2.19473 -59.89743 803.08116
|
|
1090.0000 -62.51678 -59.66476 2.85201 2.21681 -59.69869 850.53685
|
|
1095.0000 -63.17416 -60.51725 2.65692 2.14035 -60.38686 747.67159
|
|
1100.0000 -63.39164 -61.19699 2.19465 2.06459 -61.06871 738.18674
|
|
1105.0000 -63.05746 -60.92729 2.13016 2.07646 -60.96183 748.03062
|
|
1110.0000 -61.67676 -59.28990 2.38686 2.15465 -60.25819 809.60826
|
|
1115.0000 -61.51876 -58.25400 3.26476 2.31366 -58.82707 894.84417
|
|
1120.0000 -62.49076 -60.06937 2.42139 2.31082 -58.85261 912.90313
|
|
1125.0000 -62.34694 -59.81657 2.53038 2.17922 -60.03705 800.33850
|
|
1130.0000 -62.84162 -59.97365 2.86797 2.20119 -59.83927 830.42690
|
|
1135.0000 -63.43803 -59.42124 4.01680 2.25383 -59.36556 887.26287
|
|
1140.0000 -62.84814 -59.66366 3.18448 2.19723 -59.87496 806.39074
|
|
1145.0000 -62.36101 -59.59925 2.76175 2.20894 -59.76955 799.04363
|
|
1150.0000 -62.59507 -59.88754 2.70753 2.24752 -59.42233 892.88723
|
|
1155.0000 -61.94997 -59.43695 2.51302 2.32543 -58.72115 970.26644
|
|
1160.0000 -63.04124 -60.04235 2.99889 2.14941 -60.30527 732.41450
|
|
1165.0000 -63.20004 -61.01838 2.18166 2.15864 -60.22228 818.20502
|
|
1170.0000 -62.78176 -60.31822 2.46354 2.11670 -60.59966 731.70406
|
|
1175.0000 -62.70741 -59.92135 2.78606 2.16099 -60.20112 782.67198
|
|
1180.0000 -63.09644 -60.33116 2.76529 2.11355 -60.62804 714.54325
|
|
1185.0000 -63.47523 -60.56538 2.90985 2.14206 -60.37149 738.17244
|
|
1190.0000 -62.14080 -59.41038 2.73041 2.15774 -60.23030 765.19739
|
|
1195.0000 -62.27341 -59.51259 2.76082 2.22691 -59.60781 814.44729
|
|
1200.0000 -63.27839 -59.94066 3.33774 2.22084 -59.66248 796.21763
|
|
1205.0000 -61.51170 -59.66883 1.84286 2.21725 -59.69479 792.24083
|
|
1210.0000 -63.39739 -60.88868 2.50871 2.17053 -60.11527 804.20599
|
|
1215.0000 -63.10882 -60.51706 2.59176 2.12444 -60.53000 718.68164
|
|
1220.0000 -62.66442 -60.30361 2.36082 2.09120 -60.82917 709.18811
|
|
1225.0000 -62.69234 -61.07581 1.61652 2.08045 -60.92593 725.40665
|
|
1230.0000 -64.12267 -60.90737 3.21530 2.07820 -60.94622 703.23240
|
|
1235.0000 -62.84750 -60.20763 2.63987 2.07551 -60.97043 697.62695
|
|
1240.0000 -63.29073 -60.25778 3.03294 2.15575 -60.24827 782.08129
|
|
1245.0000 -62.45363 -59.86368 2.58995 2.15047 -60.29581 776.85411
|
|
1250.0000 -62.65275 -60.10933 2.54343 2.14520 -60.34322 721.97101
|
|
MELTING PROCESS: loop number 6 T-loop= 906.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 906.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.22232 1.21473 -0.28810
|
|
force_rgl> df(natom) 2.19397 1.46473 0.23086
|
|
1255.0000 -62.05621 -59.13871 2.91750 2.25677 -59.33903 832.11066
|
|
1260.0000 -61.36498 -58.69260 2.67237 2.28601 -59.07593 890.29258
|
|
1265.0000 -61.76654 -58.82596 2.94058 2.38405 -58.19354 983.87117
|
|
1270.0000 -62.81688 -59.73817 3.07871 2.20594 -59.79650 795.85834
|
|
1275.0000 -61.95074 -58.32166 3.62908 2.28325 -59.10074 916.12547
|
|
1280.0000 -61.66273 -59.00644 2.65629 2.34471 -58.54765 939.58792
|
|
1285.0000 -61.20094 -57.88640 3.31454 2.40272 -58.02552 969.25429
|
|
1290.0000 -61.45347 -57.75767 3.69580 2.40288 -58.02405 1018.30969
|
|
1295.0000 -60.78278 -57.69122 3.09156 2.45561 -57.54952 1027.87696
|
|
1300.0000 -61.72279 -58.28849 3.43430 2.44681 -57.62873 1083.31841
|
|
1305.0000 -61.49244 -58.40067 3.09177 2.29961 -58.95353 913.18476
|
|
1310.0000 -61.99491 -58.00835 3.98656 2.42289 -57.84396 959.86047
|
|
1315.0000 -62.60671 -59.19381 3.41291 2.29410 -59.00308 938.67352
|
|
1320.0000 -62.29913 -59.87328 2.42585 2.25345 -59.36896 834.13752
|
|
1325.0000 -62.06831 -58.74603 3.32228 2.32666 -58.71002 935.50212
|
|
1330.0000 -61.60140 -59.82327 1.77813 2.21303 -59.73269 864.52274
|
|
1335.0000 -62.92847 -59.03783 3.89064 2.21121 -59.74914 835.26878
|
|
1340.0000 -61.92123 -59.50514 2.41609 2.28262 -59.10640 904.07454
|
|
1345.0000 -62.06323 -59.39407 2.66916 2.22147 -59.65681 929.46000
|
|
1350.0000 -63.30381 -58.57502 4.72879 2.32946 -58.68489 980.65278
|
|
1355.0000 -62.67754 -58.75269 3.92485 2.31068 -58.85386 980.90504
|
|
1360.0000 -62.42256 -59.06303 3.35954 2.22091 -59.66184 890.19762
|
|
1365.0000 -63.29030 -59.88116 3.40913 2.26525 -59.26277 911.51664
|
|
1370.0000 -63.02228 -59.88077 3.14151 2.18807 -59.95734 840.69241
|
|
1375.0000 -62.32365 -58.81878 3.50488 2.28430 -59.09133 893.40904
|
|
1380.0000 -62.14575 -58.46404 3.68171 2.28968 -59.04285 901.63471
|
|
1385.0000 -62.84796 -59.46395 3.38402 2.28671 -59.06961 913.13551
|
|
1390.0000 -62.55895 -59.93325 2.62570 2.23710 -59.51608 843.29785
|
|
1395.0000 -61.03141 -58.64677 2.38464 2.23502 -59.53484 832.63899
|
|
1400.0000 -62.06682 -58.59452 3.47231 2.29713 -58.97582 920.24704
|
|
1405.0000 -61.74385 -58.40228 3.34156 2.34499 -58.54511 981.38346
|
|
1410.0000 -61.89898 -58.73008 3.16890 2.38805 -58.15759 945.71374
|
|
1415.0000 -61.91924 -58.44739 3.47185 2.32256 -58.74693 881.37039
|
|
1420.0000 -61.68076 -58.94193 2.73883 2.35567 -58.44901 910.69588
|
|
1425.0000 -62.39541 -58.65934 3.73606 2.31335 -58.82984 976.66299
|
|
1430.0000 -60.50750 -56.86049 3.64701 2.38437 -58.19070 1004.00879
|
|
1435.0000 -61.00188 -57.83176 3.17012 2.49507 -57.19441 1121.88600
|
|
1440.0000 -60.42498 -56.78935 3.63563 2.49214 -57.22072 1017.13996
|
|
1445.0000 -61.81480 -57.49712 4.31768 2.52791 -56.89885 1098.15292
|
|
1450.0000 -62.00440 -58.78775 3.21664 2.37653 -58.26125 1003.69106
|
|
1455.0000 -62.42902 -59.66139 2.76763 2.25302 -59.37283 883.42231
|
|
1460.0000 -62.12163 -58.88255 3.23908 2.29041 -59.03633 864.33533
|
|
1465.0000 -62.04446 -58.29131 3.75315 2.32545 -58.72097 928.55428
|
|
1470.0000 -61.82876 -58.67781 3.15094 2.33178 -58.66395 931.70124
|
|
1475.0000 -61.72161 -59.45458 2.26703 2.30605 -58.89555 941.72379
|
|
1480.0000 -63.14093 -59.64508 3.49584 2.26359 -59.27771 845.54871
|
|
1485.0000 -61.94875 -59.23337 2.71538 2.27893 -59.13960 863.26010
|
|
1490.0000 -63.11857 -58.96130 4.15727 2.25896 -59.31933 887.58929
|
|
1495.0000 -62.15021 -59.18466 2.96556 2.27065 -59.21416 930.47540
|
|
1500.0000 -63.11873 -60.12431 2.99442 2.18646 -59.97186 790.95045
|
|
MELTING PROCESS: loop number 7 T-loop= 1006.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1006.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.01064 4.39582 4.20744
|
|
force_rgl> df(natom) 3.78147 0.78932 -1.49753
|
|
1505.0000 -62.18897 -58.14616 4.04281 2.37888 -58.24010 1009.31135
|
|
1510.0000 -62.15529 -58.92726 3.22803 2.35039 -58.49650 962.04890
|
|
1515.0000 -61.85832 -58.02405 3.83427 2.31476 -58.81718 900.09582
|
|
1520.0000 -60.88340 -57.02217 3.86123 2.48971 -57.24260 1053.82298
|
|
1525.0000 -62.37444 -59.00966 3.36478 2.35473 -58.45746 956.60991
|
|
1530.0000 -62.43270 -58.90587 3.52683 2.30423 -58.91196 957.90528
|
|
1535.0000 -60.84546 -57.58204 3.26342 2.39016 -58.13860 972.11418
|
|
1540.0000 -61.75787 -58.28037 3.47750 2.43887 -57.70015 995.06651
|
|
1545.0000 -61.26159 -57.27073 3.99086 2.38208 -58.21124 981.92713
|
|
1550.0000 -62.04268 -59.24823 2.79446 2.33109 -58.67018 940.37610
|
|
1555.0000 -61.60862 -58.27805 3.33056 2.28373 -59.09646 916.69639
|
|
1560.0000 -60.58183 -56.82403 3.75780 2.40031 -58.04717 1039.26438
|
|
1565.0000 -60.87288 -56.43166 4.44122 2.52403 -56.93369 1143.73536
|
|
1570.0000 -61.67903 -58.09665 3.58239 2.51102 -57.05085 1055.78806
|
|
1575.0000 -60.95261 -57.16369 3.78892 2.48158 -57.31579 1073.81900
|
|
1580.0000 -60.79817 -57.20418 3.59399 2.41177 -57.94404 1010.09145
|
|
1585.0000 -60.58156 -56.62045 3.96111 2.54510 -56.74414 1109.48035
|
|
1590.0000 -61.73157 -57.77464 3.95693 2.49149 -57.22655 1107.06383
|
|
1595.0000 -61.52326 -57.15266 4.37060 2.47293 -57.39366 1099.39302
|
|
1600.0000 -63.04374 -57.55397 5.48977 2.42977 -57.78210 1027.10815
|
|
1605.0000 -60.70451 -56.34919 4.35532 2.54402 -56.75380 1139.93156
|
|
1610.0000 -62.03029 -58.23739 3.79289 2.47115 -57.40968 1002.81178
|
|
1615.0000 -60.27313 -56.73948 3.53366 2.40364 -58.01724 968.54614
|
|
1620.0000 -61.71444 -57.45491 4.25952 2.61003 -56.15976 1191.90384
|
|
1625.0000 -62.21948 -58.20294 4.01655 2.38926 -58.14663 1028.27295
|
|
1630.0000 -61.39913 -58.27587 3.12326 2.40758 -57.98175 1010.77761
|
|
1635.0000 -61.83767 -58.23288 3.60479 2.37869 -58.24181 992.32954
|
|
1640.0000 -61.85867 -57.92304 3.93562 2.42608 -57.81532 1107.52628
|
|
1645.0000 -62.59924 -58.80517 3.79407 2.43898 -57.69918 1073.10785
|
|
1650.0000 -62.52426 -59.15372 3.37054 2.32028 -58.76745 904.52832
|
|
1655.0000 -61.21369 -57.88176 3.33193 2.34348 -58.55864 940.43291
|
|
1660.0000 -61.68226 -58.43913 3.24313 2.36315 -58.38161 961.19415
|
|
1665.0000 -62.66708 -59.73181 2.93528 2.23903 -59.49874 844.64020
|
|
1670.0000 -62.34824 -58.73471 3.61353 2.26990 -59.22091 906.84786
|
|
1675.0000 -62.09762 -57.86355 4.23407 2.37778 -58.25002 968.62709
|
|
1680.0000 -61.33900 -58.18840 3.15060 2.39621 -58.08408 980.99915
|
|
1685.0000 -61.95242 -59.56568 2.38674 2.28669 -59.06977 854.41154
|
|
1690.0000 -61.96046 -59.17117 2.78930 2.25298 -59.37317 874.58700
|
|
1695.0000 -61.87351 -58.46067 3.41284 2.28535 -59.08186 917.98517
|
|
1700.0000 -61.81792 -57.93596 3.88196 2.35321 -58.47115 956.50051
|
|
1705.0000 -60.54437 -57.34397 3.20040 2.44162 -57.67543 1016.33552
|
|
1710.0000 -62.27424 -58.55580 3.71843 2.38612 -58.17495 1007.72952
|
|
1715.0000 -61.57621 -57.68512 3.89109 2.48544 -57.28105 1148.44016
|
|
1720.0000 -62.34575 -59.31834 3.02741 2.35357 -58.46791 1033.87558
|
|
1725.0000 -61.67588 -58.90707 2.76880 2.27257 -59.19687 870.66408
|
|
1730.0000 -62.76196 -59.32136 3.44060 2.26994 -59.22057 951.05666
|
|
1735.0000 -62.29314 -58.58359 3.70955 2.29693 -58.97767 927.04085
|
|
1740.0000 -60.03126 -56.02948 4.00178 2.52399 -56.93412 1136.56818
|
|
1745.0000 -60.53307 -56.58404 3.94903 2.55582 -56.64762 1184.21825
|
|
1750.0000 -60.93892 -57.59652 3.34240 2.48953 -57.24426 1121.91153
|
|
MELTING PROCESS: loop number 8 T-loop= 1106.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1106.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.76596 0.70421 -0.91577
|
|
force_rgl> df(natom) 1.88380 3.05865 0.75072
|
|
1755.0000 -61.04005 -57.49025 3.54980 2.48428 -57.29148 1053.52451
|
|
1760.0000 -59.03215 -54.75811 4.27404 2.61258 -56.13682 1149.85043
|
|
1765.0000 -58.25552 -54.19545 4.06007 2.74122 -54.97905 1382.98136
|
|
1770.0000 -60.52185 -55.66295 4.85890 2.71224 -55.23983 1359.46191
|
|
1775.0000 -61.04003 -57.06959 3.97044 2.52775 -56.90022 1126.57161
|
|
1780.0000 -60.16590 -56.03234 4.13356 2.60045 -56.24593 1224.97341
|
|
1785.0000 -60.17542 -55.69251 4.48291 2.65058 -55.79478 1245.74109
|
|
1790.0000 -61.13819 -56.19835 4.93984 2.64605 -55.83552 1288.75480
|
|
1795.0000 -60.13811 -57.19924 2.93887 2.58227 -56.40960 1217.47266
|
|
1800.0000 -59.42425 -55.74276 3.68149 2.63969 -55.89276 1235.36850
|
|
1805.0000 -60.26039 -56.08866 4.17172 2.67179 -55.60391 1288.01903
|
|
1810.0000 -60.22566 -55.81652 4.40914 2.61483 -56.11649 1167.91859
|
|
1815.0000 -61.31111 -58.10401 3.20711 2.46851 -57.43342 1096.28782
|
|
1820.0000 -60.72309 -57.86279 2.86031 2.43317 -57.75144 1019.18772
|
|
1825.0000 -59.98858 -56.91118 3.07739 2.44202 -57.67182 995.91703
|
|
1830.0000 -60.46919 -57.01803 3.45116 2.49371 -57.20658 1077.33789
|
|
1835.0000 -60.28076 -56.70062 3.58015 2.65426 -55.76164 1233.75902
|
|
1840.0000 -60.52202 -56.97386 3.54816 2.53232 -56.85913 1120.07851
|
|
1845.0000 -61.02553 -57.35723 3.66830 2.48995 -57.24041 1115.40169
|
|
1850.0000 -61.60399 -56.92017 4.68382 2.50647 -57.09175 1117.17553
|
|
1855.0000 -61.16457 -57.37322 3.79134 2.51913 -56.97783 1099.55328
|
|
1860.0000 -61.18764 -57.41469 3.77296 2.46800 -57.43796 1063.11502
|
|
1865.0000 -61.18876 -56.55945 4.62931 2.48546 -57.28088 1118.04949
|
|
1870.0000 -61.08347 -57.58123 3.50225 2.45555 -57.55005 1094.44412
|
|
1875.0000 -61.81213 -58.50036 3.31177 2.46318 -57.48138 1078.99129
|
|
1880.0000 -61.44320 -55.95307 5.49013 2.54926 -56.70666 1167.69850
|
|
1885.0000 -60.31173 -56.84048 3.47125 2.57183 -56.50350 1217.15732
|
|
1890.0000 -61.08448 -57.07182 4.01266 2.54786 -56.71924 1202.19858
|
|
1895.0000 -61.99696 -57.80186 4.19510 2.45946 -57.51487 1053.82408
|
|
1900.0000 -60.44775 -56.89830 3.54945 2.43898 -57.69916 1069.71846
|
|
1905.0000 -60.28595 -56.65746 3.62850 2.52470 -56.92767 1115.70253
|
|
1910.0000 -60.71862 -56.65094 4.06769 2.63595 -55.92642 1278.20485
|
|
1915.0000 -59.26701 -54.22118 5.04583 2.63405 -55.94358 1244.08235
|
|
1920.0000 -61.53998 -58.25025 3.28973 2.63595 -55.92644 1252.74793
|
|
1925.0000 -61.70996 -58.96447 2.74549 2.31920 -58.77716 955.78155
|
|
1930.0000 -61.43522 -58.30128 3.13395 2.35008 -58.49932 948.78174
|
|
1935.0000 -60.65633 -57.31367 3.34266 2.49631 -57.18319 1106.25544
|
|
1940.0000 -61.96027 -58.68655 3.27372 2.46306 -57.48246 1068.20283
|
|
1945.0000 -61.02680 -56.89812 4.12869 2.42329 -57.84037 1031.64628
|
|
1950.0000 -60.71824 -56.88811 3.83013 2.55655 -56.64103 1165.65368
|
|
1955.0000 -61.12034 -57.51782 3.60252 2.46859 -57.43268 1051.70400
|
|
1960.0000 -60.35773 -55.94009 4.41763 2.53901 -56.79893 1141.33835
|
|
1965.0000 -60.85481 -56.99121 3.86360 2.52453 -56.92925 1133.64708
|
|
1970.0000 -60.82189 -57.59691 3.22498 2.49709 -57.17619 1081.65041
|
|
1975.0000 -61.76639 -56.87368 4.89271 2.55895 -56.61946 1187.22927
|
|
1980.0000 -60.93448 -56.84905 4.08543 2.50627 -57.09357 1126.29395
|
|
1985.0000 -61.12498 -56.45333 4.67164 2.59850 -56.26350 1165.28675
|
|
1990.0000 -61.38845 -57.47477 3.91368 2.58277 -56.40510 1222.68017
|
|
1995.0000 -61.48908 -57.09966 4.38942 2.46215 -57.49065 1062.34357
|
|
2000.0000 -61.81552 -57.75712 4.05840 2.49202 -57.22178 1071.69517
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 57.9614769 [s].
|
|
main_MD> Deallocating global variables
|