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_53.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 = 53 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: 53 5300
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main_MD> Size of nv and nvoiz: 53 5300
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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 = 53
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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> 7.5397348820454110E-002 8.6619010151640002E-002 -5.6504702773386387E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33876177061158613 0.34136520587510760 0.30894421272232020 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9444623352006430E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.05440 0.25093 1.62980
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force_rgl> df(natom) -0.35649 0.63194 0.70817
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preparo> THERMALIZATION PROCESS AT 327.48897007304572
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -131.97511750908311 2.5982846027351343 -134.57340211181824 3.7266717297145766E-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= 428.00000000000000
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main_MD> interactions number 1 at Temperature= 428.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.24991 0.27321 -0.50640
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force_rgl> df(natom) -0.72449 -0.76663 -1.13961
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5.0000 -132.93412 -130.57318 2.36094 1.78682 -131.13849 347.21340
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10.0000 -132.77038 -130.32722 2.44316 1.84595 -130.30420 387.52694
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15.0000 -133.30748 -130.51429 2.79318 1.83726 -130.42685 385.40227
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20.0000 -133.58918 -130.72279 2.86638 1.80586 -130.86986 362.35900
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25.0000 -132.81592 -129.89716 2.91875 1.84399 -130.33189 390.05205
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30.0000 -132.21452 -129.60341 2.61112 1.88862 -129.70214 434.35987
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35.0000 -131.48828 -128.68615 2.80212 1.92372 -129.20698 468.94088
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40.0000 -132.18995 -129.44960 2.74035 1.93968 -128.98178 476.95119
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45.0000 -132.60257 -129.80374 2.79883 1.90890 -129.41609 455.73304
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50.0000 -132.89419 -130.19568 2.69851 1.86392 -130.05067 414.84705
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55.0000 -133.22052 -130.29538 2.92514 1.86864 -129.98415 420.53958
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60.0000 -133.51541 -130.74409 2.77132 1.82000 -130.67041 390.67454
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65.0000 -133.53429 -130.67923 2.85506 1.84456 -130.32384 411.63363
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70.0000 -133.40063 -130.57975 2.82088 1.83155 -130.50744 408.04154
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75.0000 -132.93962 -129.89335 3.04627 1.85542 -130.17060 424.36389
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80.0000 -132.99044 -130.18241 2.80803 1.86882 -129.98149 439.67757
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85.0000 -133.45400 -131.01079 2.44322 1.82557 -130.59180 407.04249
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90.0000 -133.64286 -130.78715 2.85571 1.80160 -130.92995 376.09345
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95.0000 -132.90385 -130.39282 2.51103 1.82155 -130.64857 385.94659
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100.0000 -132.89363 -129.80735 3.08628 1.88031 -129.81942 450.36630
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105.0000 -133.33581 -130.72861 2.60720 1.86140 -130.08624 439.20859
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110.0000 -132.97950 -130.15256 2.82694 1.86058 -130.09781 432.97296
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115.0000 -132.83614 -129.89075 2.94540 1.86873 -129.98277 438.64188
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120.0000 -132.87699 -130.24785 2.62914 1.81717 -130.71035 380.99964
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125.0000 -133.12463 -130.09212 3.03251 1.83098 -130.51552 389.87265
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130.0000 -132.46079 -130.13233 2.32846 1.86853 -129.98566 429.12605
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135.0000 -132.47417 -129.47484 2.99933 1.89624 -129.59471 451.20008
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140.0000 -132.67784 -129.80290 2.87494 1.89762 -129.57520 474.88154
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145.0000 -133.39483 -130.03962 3.35522 1.89859 -129.56152 489.45222
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150.0000 -133.05360 -130.25086 2.80274 1.86065 -130.09677 459.70935
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155.0000 -132.90246 -129.98846 2.91400 1.84883 -130.26359 444.71593
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160.0000 -133.90965 -131.30507 2.60459 1.81926 -130.68082 420.27349
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165.0000 -133.03805 -129.65431 3.38373 1.84073 -130.37785 445.34791
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170.0000 -133.00855 -129.53163 3.47692 1.89083 -129.67105 481.92791
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175.0000 -133.48170 -130.62729 2.85440 1.87292 -129.92363 459.62223
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180.0000 -133.53022 -130.66825 2.86197 1.81236 -130.77818 413.10707
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185.0000 -133.61841 -130.44279 3.17562 1.85229 -130.21477 446.62013
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190.0000 -132.82598 -129.69478 3.13120 1.85611 -130.16084 454.26670
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195.0000 -132.69711 -128.77704 3.92007 1.90747 -129.43625 498.38853
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200.0000 -133.66509 -130.14772 3.51737 1.90509 -129.46974 503.75438
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205.0000 -133.52894 -130.17654 3.35241 1.85119 -130.23035 459.06612
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210.0000 -132.79559 -130.02165 2.77394 1.85266 -130.20961 453.16448
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215.0000 -133.47942 -130.18195 3.29747 1.85690 -130.14976 451.89384
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220.0000 -133.07485 -130.40628 2.66858 1.86001 -130.10581 451.44744
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225.0000 -133.22976 -130.26286 2.96690 1.83598 -130.44492 434.16178
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230.0000 -133.09515 -129.90293 3.19222 1.85990 -130.10744 454.25261
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235.0000 -133.59251 -130.74254 2.84998 1.84648 -130.29672 444.63008
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240.0000 -133.42841 -130.63245 2.79596 1.84918 -130.25861 450.16187
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245.0000 -133.79760 -131.31184 2.48576 1.80315 -130.90813 401.29291
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250.0000 -133.78844 -130.63416 3.15427 1.79156 -131.07171 398.88837
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MELTING PROCESS: loop number 2 T-loop= 528.00000000000000
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main_MD> interactions number 2 at Temperature= 528.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.33004 2.04530 -1.19979
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force_rgl> df(natom) -1.41142 0.75757 0.38633
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255.0000 -133.43411 -130.56704 2.86708 1.83833 -130.41177 440.01541
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260.0000 -132.22897 -129.79593 2.43303 1.87030 -129.96064 461.84073
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265.0000 -132.31541 -128.95421 3.36121 1.93056 -129.11043 521.17146
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270.0000 -133.28633 -130.37567 2.91066 1.88627 -129.73535 478.37380
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275.0000 -132.55898 -129.34048 3.21850 1.89565 -129.60294 493.51810
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280.0000 -132.57708 -129.10729 3.46979 1.89791 -129.57107 492.70271
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285.0000 -132.62135 -129.36768 3.25367 1.92319 -129.21433 520.04916
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290.0000 -132.11490 -128.80511 3.30979 1.88905 -129.69617 481.95016
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295.0000 -133.04008 -129.45385 3.58623 1.93070 -129.10847 523.87497
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300.0000 -132.07800 -128.92771 3.15029 1.92424 -129.19962 519.55531
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305.0000 -132.88648 -129.64164 3.24484 1.91717 -129.29934 509.39075
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310.0000 -132.11965 -128.63003 3.48962 1.91070 -129.39060 483.64813
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315.0000 -132.27573 -128.91280 3.36294 1.97458 -128.48935 554.97782
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320.0000 -132.23570 -129.38625 2.84944 1.92795 -129.14729 480.89644
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325.0000 -131.34031 -128.34488 2.99544 1.94679 -128.88141 501.75919
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330.0000 -132.93085 -129.33617 3.59468 1.95742 -128.73147 531.40530
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335.0000 -132.58552 -129.03129 3.55424 1.93559 -129.03947 502.70804
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340.0000 -133.51460 -129.71597 3.79863 1.89675 -129.58748 475.98059
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345.0000 -132.40631 -128.97338 3.43293 1.91876 -129.27687 514.11540
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350.0000 -133.06374 -129.26074 3.80300 1.92529 -129.18474 512.55692
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355.0000 -131.44505 -127.97931 3.46574 1.99684 -128.17524 592.87974
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360.0000 -132.52170 -128.89806 3.62364 2.00233 -128.09782 562.42280
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365.0000 -132.02735 -128.40855 3.61880 1.91917 -129.27105 510.87806
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370.0000 -132.08690 -128.61931 3.46759 1.97297 -128.51202 564.03563
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375.0000 -132.56414 -128.75873 3.80542 1.96288 -128.65442 551.99529
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380.0000 -132.38380 -128.95862 3.42518 1.96502 -128.62422 549.52963
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385.0000 -132.81166 -129.09154 3.72012 1.91652 -129.30856 503.26827
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390.0000 -133.28002 -130.42006 2.85996 1.90323 -129.49606 501.33682
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395.0000 -132.82081 -129.33619 3.48462 1.85779 -130.13723 452.54236
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400.0000 -133.03172 -129.28372 3.74800 1.91612 -129.31416 503.59535
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405.0000 -132.00552 -128.47355 3.53197 1.94056 -128.96934 531.85865
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410.0000 -131.95549 -128.51870 3.43680 1.99466 -128.20603 560.34362
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415.0000 -131.96280 -127.89768 4.06512 1.99708 -128.17183 545.15154
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420.0000 -132.10121 -127.81760 4.28360 2.03119 -127.69062 595.60309
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425.0000 -131.98073 -127.70553 4.27520 2.05774 -127.31599 619.22014
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430.0000 -132.48390 -129.07201 3.41189 1.97877 -128.43015 555.77278
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435.0000 -132.07213 -128.75642 3.31571 1.91961 -129.26495 532.66998
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440.0000 -131.57743 -128.49919 3.07824 1.99233 -128.23885 575.80886
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445.0000 -131.88786 -128.42117 3.46668 1.97039 -128.54836 562.26977
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450.0000 -132.52363 -128.81152 3.71211 1.98162 -128.38995 583.18861
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455.0000 -132.31821 -128.87094 3.44727 1.93089 -129.10578 523.39412
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460.0000 -132.89243 -129.78254 3.10989 1.92673 -129.16439 519.89466
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465.0000 -132.46987 -129.18011 3.28976 1.93634 -129.02891 531.87580
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470.0000 -132.76741 -129.92833 2.83908 1.91636 -129.31079 509.30890
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475.0000 -132.63833 -129.12604 3.51229 1.89546 -129.60560 494.63222
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480.0000 -132.74886 -129.28758 3.46127 1.94239 -128.94346 559.32755
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485.0000 -133.10416 -129.07387 4.03030 1.91634 -129.31103 516.84684
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490.0000 -132.45028 -128.88306 3.56722 1.91151 -129.37914 502.15859
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495.0000 -132.75442 -129.41129 3.34313 1.92925 -129.12886 524.96373
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500.0000 -132.46973 -128.81790 3.65183 1.94599 -128.89263 537.22965
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MELTING PROCESS: loop number 3 T-loop= 628.00000000000000
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main_MD> interactions number 3 at Temperature= 628.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.03315 1.77407 1.33374
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force_rgl> df(natom) 0.90265 2.74560 1.91047
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505.0000 -131.94561 -127.25662 4.68899 2.00663 -128.03702 600.53640
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510.0000 -131.00300 -127.08629 3.91670 2.09233 -126.82788 634.96275
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515.0000 -130.12766 -125.25092 4.87674 2.12883 -126.31286 644.61229
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520.0000 -130.58964 -126.32838 4.26126 2.16138 -125.85365 649.59447
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525.0000 -131.50637 -126.89714 4.60923 2.08083 -126.99009 657.28386
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530.0000 -130.94527 -126.52915 4.41613 2.11349 -126.52930 633.84092
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535.0000 -130.02699 -126.15969 3.86730 2.12698 -126.33906 595.41196
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540.0000 -129.98601 -126.11973 3.86628 2.13662 -126.20293 616.40198
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545.0000 -128.78658 -124.02531 4.76127 2.20048 -125.30191 640.77546
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550.0000 -129.14088 -124.49502 4.64586 2.24442 -124.68189 679.02240
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555.0000 -129.24934 -124.56374 4.68560 2.24911 -124.61575 699.09480
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560.0000 -130.44985 -127.04724 3.40261 2.13290 -126.25548 594.63489
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565.0000 -130.73571 -127.21865 3.51707 2.08191 -126.97489 565.44878
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570.0000 -130.37046 -126.49408 3.87637 2.10298 -126.67758 581.77227
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575.0000 -130.15626 -125.93035 4.22591 2.12660 -126.34431 604.77643
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580.0000 -130.33081 -126.04070 4.29011 2.10945 -126.58628 575.25711
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585.0000 -130.23808 -125.42572 4.81236 2.22607 -124.94089 668.21759
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590.0000 -129.35891 -125.95451 3.40440 2.19601 -125.36493 629.39436
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595.0000 -129.08389 -124.88763 4.19626 2.20078 -125.29774 618.11026
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600.0000 -129.40442 -123.92406 5.48036 2.24483 -124.67610 668.29134
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605.0000 -129.62187 -123.82930 5.79257 2.28178 -124.15477 700.68735
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610.0000 -129.40838 -125.64128 3.76710 2.21942 -125.03463 643.16158
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615.0000 -129.29419 -124.88277 4.41142 2.23550 -124.80787 673.31463
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620.0000 -128.92735 -124.83884 4.08851 2.20768 -125.20036 657.64278
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625.0000 -129.54752 -125.79664 3.75088 2.20100 -125.29465 621.41697
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630.0000 -130.38243 -126.56242 3.82001 2.14579 -126.07364 585.24530
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635.0000 -129.56166 -125.36437 4.19729 2.17087 -125.71976 612.25423
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640.0000 -129.84609 -125.35165 4.49444 2.20861 -125.18726 660.98633
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645.0000 -129.70537 -124.98044 4.72493 2.20961 -125.17312 666.31478
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650.0000 -130.30728 -125.66675 4.64053 2.16273 -125.83455 629.20060
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655.0000 -129.88106 -125.45642 4.42463 2.16390 -125.81812 640.45078
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660.0000 -129.16350 -124.85502 4.30848 2.21129 -125.14934 649.45399
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665.0000 -130.05768 -125.75809 4.29959 2.19760 -125.34254 665.42761
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670.0000 -129.75556 -124.77900 4.97656 2.22362 -124.97548 665.09926
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675.0000 -130.02505 -125.74428 4.28078 2.25509 -124.53144 671.95979
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680.0000 -130.29493 -125.45325 4.84168 2.16477 -125.80573 628.80364
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685.0000 -130.83207 -126.06132 4.77075 2.17038 -125.72667 631.87676
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690.0000 -130.11861 -125.75254 4.36607 2.13803 -126.18301 590.09128
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695.0000 -130.61877 -126.24522 4.37355 2.15746 -125.90892 604.78067
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700.0000 -130.89749 -126.19705 4.70045 2.12205 -126.40849 592.39190
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705.0000 -129.77172 -125.37399 4.39773 2.17083 -125.72025 639.05149
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710.0000 -129.84992 -126.07996 3.76996 2.16130 -125.85472 611.61271
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715.0000 -129.87010 -126.20986 3.66024 2.15670 -125.91966 597.64959
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720.0000 -129.84255 -126.22879 3.61376 2.11875 -126.45506 596.58927
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725.0000 -129.10574 -126.13194 2.97381 2.13888 -126.17110 617.02024
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730.0000 -130.18973 -126.45907 3.73066 2.11960 -126.44313 569.01189
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735.0000 -131.00586 -127.06406 3.94180 2.10708 -126.61975 572.35334
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740.0000 -130.58221 -126.54016 4.04205 2.07616 -127.05608 540.38845
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745.0000 -130.36441 -126.84173 3.52268 2.09419 -126.80162 584.85580
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750.0000 -130.87825 -126.97455 3.90370 2.09278 -126.82150 592.06923
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MELTING PROCESS: loop number 4 T-loop= 728.00000000000000
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main_MD> interactions number 4 at Temperature= 728.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -4.66678 -2.46237 0.75213
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force_rgl> df(natom) -1.73712 -1.11581 3.73463
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755.0000 -129.91510 -124.84944 5.06566 2.14296 -126.11346 574.72934
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760.0000 -130.00942 -125.93465 4.07477 2.21670 -125.07309 657.49817
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765.0000 -130.06691 -125.58141 4.48551 2.21908 -125.03956 671.37806
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770.0000 -129.09381 -124.33314 4.76068 2.21965 -125.03149 659.28802
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775.0000 -127.90896 -123.20791 4.70105 2.29963 -123.90296 701.09536
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780.0000 -128.11024 -123.48012 4.63012 2.33444 -123.41182 725.88759
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785.0000 -129.59037 -124.41137 5.17900 2.29639 -123.94863 729.28805
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790.0000 -129.17610 -125.22831 3.94779 2.22205 -124.99760 669.71387
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795.0000 -129.16152 -124.11480 5.04673 2.27284 -124.28090 709.41107
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800.0000 -130.03520 -125.26458 4.77062 2.20868 -125.18629 642.14930
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805.0000 -128.53945 -123.96044 4.57901 2.27261 -124.28415 660.57311
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810.0000 -127.12965 -122.20411 4.92555 2.34670 -123.23884 705.99289
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|
815.0000 -127.29227 -121.47033 5.82194 2.43723 -121.96139 799.07511
|
|
820.0000 -128.56073 -123.27715 5.28358 2.34419 -123.27416 760.74506
|
|
825.0000 -127.13661 -121.11171 6.02490 2.39668 -122.53364 798.53946
|
|
830.0000 -128.01180 -122.87789 5.13391 2.39966 -122.49158 787.42608
|
|
835.0000 -127.72102 -121.74411 5.97691 2.37118 -122.89341 765.74602
|
|
840.0000 -128.17059 -123.95091 4.21968 2.39944 -122.49467 772.89123
|
|
845.0000 -128.37691 -123.58944 4.78748 2.28287 -124.13945 701.29110
|
|
850.0000 -128.16178 -123.01243 5.14935 2.31028 -123.75262 734.09382
|
|
855.0000 -128.41592 -122.37649 6.03943 2.35232 -123.15945 749.73630
|
|
860.0000 -128.38976 -123.30299 5.08677 2.38742 -122.66427 761.75812
|
|
865.0000 -128.14213 -123.73295 4.40917 2.35665 -123.09842 729.23801
|
|
870.0000 -128.97254 -123.91741 5.05512 2.31351 -123.70715 706.94712
|
|
875.0000 -129.32522 -124.18840 5.13682 2.29047 -124.03223 706.13516
|
|
880.0000 -128.63034 -123.40497 5.22536 2.28219 -124.14897 704.55255
|
|
885.0000 -127.81810 -122.92054 4.89756 2.35782 -123.08187 763.07428
|
|
890.0000 -129.46666 -124.50805 4.95860 2.31939 -123.62413 728.34974
|
|
895.0000 -127.90549 -123.10116 4.80434 2.28009 -124.17862 711.09400
|
|
900.0000 -127.59299 -121.92401 5.66898 2.45384 -121.72704 812.71515
|
|
905.0000 -129.61084 -124.13180 5.47904 2.32827 -123.49881 746.38705
|
|
910.0000 -128.30897 -123.92901 4.37997 2.31140 -123.73694 745.99539
|
|
915.0000 -126.52835 -120.98302 5.54533 2.37656 -122.81754 786.44012
|
|
920.0000 -128.66744 -123.42528 5.24216 2.37731 -122.80695 749.22201
|
|
925.0000 -126.83111 -122.42984 4.40127 2.37986 -122.77089 746.62411
|
|
930.0000 -128.44114 -123.16189 5.27925 2.36740 -122.94677 760.93520
|
|
935.0000 -129.41044 -125.02383 4.38661 2.27870 -124.19828 716.07291
|
|
940.0000 -129.52568 -125.25646 4.26922 2.20238 -125.27519 664.36045
|
|
945.0000 -129.46426 -124.90197 4.56229 2.26186 -124.43592 706.15336
|
|
950.0000 -129.17175 -123.48313 5.68861 2.32063 -123.60663 736.60855
|
|
955.0000 -128.43122 -123.71073 4.72049 2.34675 -123.23816 757.62271
|
|
960.0000 -128.72312 -124.28365 4.43947 2.31259 -123.72015 724.14720
|
|
965.0000 -128.60296 -123.82282 4.78014 2.29528 -123.96436 693.95646
|
|
970.0000 -130.22651 -125.55340 4.67311 2.23631 -124.79641 661.13211
|
|
975.0000 -128.91573 -124.65598 4.25975 2.24222 -124.71305 668.76110
|
|
980.0000 -128.15361 -122.70003 5.45359 2.30162 -123.87492 718.07520
|
|
985.0000 -128.44218 -122.36247 6.07970 2.40383 -122.43272 777.64834
|
|
990.0000 -128.36225 -122.72243 5.63982 2.39057 -122.61977 767.07883
|
|
995.0000 -128.93680 -124.50976 4.42704 2.28840 -124.06140 721.51081
|
|
1000.0000 -129.17150 -123.87795 5.29355 2.26805 -124.34849 690.80180
|
|
MELTING PROCESS: loop number 5 T-loop= 828.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 828.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.48259 -1.70766 -1.24760
|
|
force_rgl> df(natom) -0.80581 -2.39146 0.00521
|
|
1005.0000 -126.89800 -121.55343 5.34457 2.39908 -122.49978 759.19297
|
|
1010.0000 -128.13032 -123.62767 4.50266 2.38429 -122.70846 760.84838
|
|
1015.0000 -128.52661 -124.19865 4.32796 2.27558 -124.24224 703.55987
|
|
1020.0000 -127.81501 -122.91836 4.89665 2.34075 -123.32273 756.99386
|
|
1025.0000 -128.09995 -123.06919 5.03077 2.41225 -122.31388 809.34671
|
|
1030.0000 -127.46353 -122.56197 4.90155 2.36313 -123.00701 776.38504
|
|
1035.0000 -126.36207 -121.75093 4.61114 2.45826 -121.66469 803.72376
|
|
1040.0000 -124.72134 -118.95051 5.77083 2.58349 -119.89774 925.45785
|
|
1045.0000 -126.32254 -120.29044 6.03210 2.52284 -120.75350 899.96380
|
|
1050.0000 -125.93286 -120.57294 5.35991 2.56568 -120.14913 917.67213
|
|
1055.0000 -128.38646 -122.71721 5.66925 2.48761 -121.25067 854.26050
|
|
1060.0000 -126.47735 -121.13916 5.33819 2.49322 -121.17141 832.88220
|
|
1065.0000 -126.43670 -120.90493 5.53177 2.48384 -121.30380 890.09024
|
|
1070.0000 -126.68818 -121.35333 5.33484 2.50430 -121.01517 877.33941
|
|
1075.0000 -127.39938 -121.47115 5.92823 2.52549 -120.71613 888.00976
|
|
1080.0000 -128.29963 -122.22473 6.07489 2.46308 -121.59668 837.84947
|
|
1085.0000 -128.80185 -122.21265 6.58920 2.43004 -122.06290 830.47199
|
|
1090.0000 -128.58407 -122.64350 5.94057 2.44933 -121.79073 853.99219
|
|
1095.0000 -128.32907 -123.48999 4.83908 2.39557 -122.54933 801.23178
|
|
1100.0000 -128.23154 -122.83916 5.39238 2.34815 -123.21839 743.01619
|
|
1105.0000 -127.84204 -122.29123 5.55081 2.39978 -122.48987 804.47578
|
|
1110.0000 -127.15704 -122.62110 4.53594 2.38012 -122.76728 805.60108
|
|
1115.0000 -127.56921 -121.43917 6.13004 2.44631 -121.83339 830.53820
|
|
1120.0000 -126.80064 -121.74585 5.05479 2.45363 -121.73012 812.69817
|
|
1125.0000 -127.58376 -121.52845 6.05531 2.49357 -121.16650 854.77272
|
|
1130.0000 -127.15466 -120.57750 6.57716 2.53299 -120.61030 911.66416
|
|
1135.0000 -126.93253 -121.01819 5.91434 2.52335 -120.74629 861.51256
|
|
1140.0000 -127.00239 -122.24162 4.76076 2.47349 -121.44978 845.94406
|
|
1145.0000 -126.62196 -120.47786 6.14410 2.47764 -121.39127 866.26087
|
|
1150.0000 -126.81519 -120.85193 5.96326 2.55544 -120.29352 916.69063
|
|
1155.0000 -125.52059 -119.70312 5.81747 2.53117 -120.63601 886.04759
|
|
1160.0000 -125.78425 -120.59750 5.18675 2.58475 -119.87999 905.31379
|
|
1165.0000 -127.30775 -121.90803 5.39971 2.45797 -121.66889 820.61587
|
|
1170.0000 -127.67035 -122.60680 5.06355 2.37098 -122.89622 771.06504
|
|
1175.0000 -127.80033 -122.84965 4.95067 2.38246 -122.73421 783.05247
|
|
1180.0000 -126.56221 -120.38426 6.17795 2.45848 -121.66162 822.36481
|
|
1185.0000 -126.23520 -120.32717 5.90803 2.56331 -120.18254 908.79526
|
|
1190.0000 -125.55895 -119.52484 6.03410 2.55762 -120.26279 900.52153
|
|
1195.0000 -127.40209 -121.94514 5.45696 2.48965 -121.22187 862.26538
|
|
1200.0000 -129.80010 -123.33852 6.46159 2.42034 -122.19973 834.96533
|
|
1205.0000 -129.22071 -123.75862 5.46209 2.25521 -124.52966 670.70189
|
|
1210.0000 -126.97069 -122.71280 4.25789 2.28057 -124.17190 705.70701
|
|
1215.0000 -127.73141 -123.22041 4.51100 2.38765 -122.66100 767.48127
|
|
1220.0000 -126.79485 -121.56382 5.23103 2.45401 -121.72472 805.64712
|
|
1225.0000 -127.91302 -122.68131 5.23171 2.48343 -121.30965 849.83613
|
|
1230.0000 -127.57345 -121.32919 6.24426 2.48576 -121.27669 859.12400
|
|
1235.0000 -127.34638 -121.11787 6.22851 2.51239 -120.90094 902.66191
|
|
1240.0000 -126.68773 -119.71521 6.97253 2.60891 -119.53912 935.01485
|
|
1245.0000 -126.60333 -120.41355 6.18979 2.55987 -120.23107 911.42126
|
|
1250.0000 -127.29051 -121.95783 5.33268 2.51965 -120.79861 843.48299
|
|
MELTING PROCESS: loop number 6 T-loop= 928.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 928.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.78800 -5.50453 -2.38584
|
|
force_rgl> df(natom) 1.85862 1.26996 -0.07546
|
|
1255.0000 -126.58822 -120.61557 5.97265 2.49388 -121.16212 880.93100
|
|
1260.0000 -126.58909 -119.01042 7.57866 2.63610 -119.15542 988.42515
|
|
1265.0000 -125.87148 -118.94377 6.92770 2.60730 -119.56185 937.21084
|
|
1270.0000 -126.37548 -120.56075 5.81473 2.59904 -119.67841 921.00276
|
|
1275.0000 -127.89404 -121.76483 6.12921 2.52616 -120.70671 881.43885
|
|
1280.0000 -126.88083 -120.75148 6.12935 2.51506 -120.86332 873.03094
|
|
1285.0000 -124.95351 -118.58962 6.36389 2.59381 -119.75213 961.17766
|
|
1290.0000 -125.92221 -119.66910 6.25311 2.67691 -118.57970 993.38456
|
|
1295.0000 -126.92845 -119.49548 7.43297 2.59840 -119.68742 963.74604
|
|
1300.0000 -125.24551 -117.89003 7.35548 2.64263 -119.06339 988.05030
|
|
1305.0000 -127.20362 -120.24289 6.96073 2.59812 -119.69136 950.74709
|
|
1310.0000 -125.85786 -120.35648 5.50138 2.52100 -120.77942 892.91555
|
|
1315.0000 -126.98490 -120.02614 6.95876 2.58611 -119.86077 956.37302
|
|
1320.0000 -125.35752 -118.98168 6.37584 2.61111 -119.50800 959.61877
|
|
1325.0000 -126.84845 -119.18980 7.65866 2.63520 -119.16814 968.45820
|
|
1330.0000 -125.94269 -118.33135 7.61134 2.67705 -118.57760 1000.77945
|
|
1335.0000 -127.48881 -121.51555 5.97326 2.55528 -120.29582 915.35115
|
|
1340.0000 -126.85475 -120.82660 6.02815 2.49290 -121.17596 827.84069
|
|
1345.0000 -126.89447 -120.46720 6.42727 2.52977 -120.65582 894.21005
|
|
1350.0000 -126.88490 -119.17384 7.71106 2.55069 -120.36059 923.65739
|
|
1355.0000 -125.07684 -119.16492 5.91192 2.63384 -119.18737 973.94331
|
|
1360.0000 -127.14008 -120.44273 6.69735 2.57471 -120.02164 944.43556
|
|
1365.0000 -124.63900 -117.69367 6.94532 2.63870 -119.11874 968.24581
|
|
1370.0000 -124.02573 -116.66177 7.36396 2.83130 -116.40123 1095.42474
|
|
1375.0000 -126.68396 -119.44144 7.24252 2.71988 -117.97340 1007.47139
|
|
1380.0000 -125.12846 -118.73836 6.39010 2.65011 -118.95778 945.43885
|
|
1385.0000 -123.72605 -117.81668 5.90937 2.67568 -118.59698 972.59823
|
|
1390.0000 -124.10238 -118.43196 5.67043 2.67461 -118.61204 983.74981
|
|
1395.0000 -125.75225 -119.56690 6.18536 2.63602 -119.15653 915.35411
|
|
1400.0000 -126.79010 -120.56326 6.22684 2.52719 -120.69209 868.19123
|
|
1405.0000 -125.39140 -119.53720 5.85419 2.58587 -119.86425 934.40432
|
|
1410.0000 -126.54896 -119.25360 7.29537 2.63624 -119.15351 951.43864
|
|
1415.0000 -126.68450 -120.47643 6.20807 2.60338 -119.61719 949.45469
|
|
1420.0000 -125.78460 -120.26528 5.51932 2.56386 -120.17480 909.21546
|
|
1425.0000 -126.06117 -119.92420 6.13697 2.60270 -119.62674 909.46050
|
|
1430.0000 -126.11870 -119.47845 6.64025 2.61972 -119.38654 906.69081
|
|
1435.0000 -124.68530 -117.82515 6.86016 2.64644 -119.00960 968.70679
|
|
1440.0000 -124.83262 -117.83421 6.99841 2.70130 -118.23552 1036.21976
|
|
1445.0000 -126.15530 -119.82332 6.33198 2.68492 -118.46669 1013.87464
|
|
1450.0000 -124.68781 -117.64527 7.04255 2.67740 -118.57267 1003.79690
|
|
1455.0000 -125.84232 -118.70257 7.13975 2.71758 -118.00581 1007.36019
|
|
1460.0000 -126.31124 -120.74025 5.57099 2.58203 -119.91842 936.38411
|
|
1465.0000 -126.83190 -120.91255 5.91935 2.52029 -120.78949 884.48846
|
|
1470.0000 -127.66743 -123.08755 4.57988 2.44907 -121.79437 843.79576
|
|
1475.0000 -126.74054 -121.27990 5.46064 2.39408 -122.57029 773.91638
|
|
1480.0000 -127.47439 -120.57703 6.89736 2.54812 -120.39688 916.59606
|
|
1485.0000 -127.50821 -119.76020 7.74800 2.58761 -119.83967 934.30009
|
|
1490.0000 -126.11630 -120.04719 6.06911 2.56930 -120.09804 930.21871
|
|
1495.0000 -125.20947 -118.56847 6.64100 2.62175 -119.35788 942.01068
|
|
1500.0000 -126.18350 -119.00898 7.17452 2.66084 -118.80635 962.82915
|
|
MELTING PROCESS: loop number 7 T-loop= 1028.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1028.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.67361 -1.44818 -2.26015
|
|
force_rgl> df(natom) 0.82486 2.30230 -1.08104
|
|
1505.0000 -125.71770 -117.94582 7.77188 2.69394 -118.33942 1032.88627
|
|
1510.0000 -123.69496 -115.31460 8.38036 2.76521 -117.33376 1094.02042
|
|
1515.0000 -124.34920 -116.92930 7.41990 2.84881 -116.15419 1122.52812
|
|
1520.0000 -123.87110 -116.29740 7.57370 2.74097 -117.67575 1088.57949
|
|
1525.0000 -124.90214 -118.25137 6.65077 2.75694 -117.45048 1079.41066
|
|
1530.0000 -123.33530 -117.59795 5.73735 2.73231 -117.79794 1009.85770
|
|
1535.0000 -124.35259 -117.05860 7.29399 2.76107 -117.39224 1068.11471
|
|
1540.0000 -124.90802 -118.83674 6.07128 2.72722 -117.86977 1034.89411
|
|
1545.0000 -125.38060 -118.18938 7.19121 2.69134 -118.37605 1053.03843
|
|
1550.0000 -126.88290 -119.83997 7.04294 2.64514 -119.02794 968.71333
|
|
1555.0000 -125.38941 -118.34468 7.04473 2.66769 -118.70980 1042.58730
|
|
1560.0000 -123.90601 -117.71424 6.19176 2.68550 -118.45851 1020.37272
|
|
1565.0000 -125.79809 -117.80510 7.99300 2.73766 -117.72251 1066.23364
|
|
1570.0000 -125.81196 -118.89700 6.91496 2.68220 -118.50497 1011.18156
|
|
1575.0000 -125.06616 -119.28030 5.78586 2.63276 -119.20256 950.07395
|
|
1580.0000 -124.79340 -117.84039 6.95301 2.67812 -118.56258 992.22874
|
|
1585.0000 -124.76031 -117.91213 6.84818 2.76554 -117.32916 1045.36327
|
|
1590.0000 -124.91370 -116.55460 8.35910 2.77739 -117.16191 1068.82564
|
|
1595.0000 -123.50584 -117.58361 5.92223 2.73457 -117.76611 1041.91988
|
|
1600.0000 -125.98789 -118.21865 7.76924 2.74751 -117.58357 1028.09575
|
|
1605.0000 -124.65976 -117.48187 7.17789 2.71717 -118.01165 1007.98057
|
|
1610.0000 -123.97620 -117.01335 6.96284 2.75426 -117.48830 1044.39254
|
|
1615.0000 -123.82325 -117.17524 6.64801 2.83658 -116.32672 1114.76953
|
|
1620.0000 -125.20130 -118.35020 6.85110 2.75262 -117.51143 1042.48435
|
|
1625.0000 -123.64247 -116.87662 6.76585 2.70449 -118.19043 996.59299
|
|
1630.0000 -124.31865 -118.25653 6.06212 2.72918 -117.84209 1006.55120
|
|
1635.0000 -126.14627 -118.69510 7.45117 2.71102 -118.09841 1045.44105
|
|
1640.0000 -126.69988 -118.48344 8.21644 2.61282 -119.48396 943.70420
|
|
1645.0000 -124.43394 -116.69721 7.73673 2.72887 -117.84646 1050.85849
|
|
1650.0000 -124.32469 -115.25303 9.07166 2.91096 -115.27731 1182.71494
|
|
1655.0000 -123.91313 -117.49492 6.41821 2.75545 -117.47145 1038.40453
|
|
1660.0000 -125.38676 -118.51720 6.86956 2.63124 -119.22397 932.98703
|
|
1665.0000 -126.16430 -118.94240 7.22190 2.65694 -118.86138 971.13411
|
|
1670.0000 -126.63133 -120.21260 6.41873 2.57898 -119.96148 933.34848
|
|
1675.0000 -126.15655 -120.99465 5.16190 2.61479 -119.45611 959.05925
|
|
1680.0000 -125.96566 -118.51104 7.45462 2.60805 -119.55127 933.36351
|
|
1685.0000 -126.02951 -118.70297 7.32655 2.70932 -118.12241 1012.82497
|
|
1690.0000 -125.01574 -119.59270 5.42304 2.62083 -119.37093 932.24068
|
|
1695.0000 -123.58456 -116.77447 6.81009 2.65177 -118.93441 963.15315
|
|
1700.0000 -124.38911 -118.67255 5.71656 2.73747 -117.72513 1015.12308
|
|
1705.0000 -124.43283 -117.54966 6.88317 2.66984 -118.67938 987.98943
|
|
1710.0000 -124.66405 -117.09758 7.56647 2.80056 -116.83503 1114.00432
|
|
1715.0000 -125.21099 -117.00333 8.20766 2.77794 -117.15412 1052.91356
|
|
1720.0000 -125.14660 -117.55123 7.59536 2.74213 -117.65942 1040.73146
|
|
1725.0000 -123.99780 -115.36441 8.63339 2.80872 -116.71983 1075.30758
|
|
1730.0000 -123.95693 -117.55502 6.40192 2.80706 -116.74332 1097.42120
|
|
1735.0000 -125.59715 -118.33312 7.26403 2.75625 -117.46017 1030.29552
|
|
1740.0000 -124.16611 -117.11522 7.05089 2.77925 -117.13568 1102.23940
|
|
1745.0000 -123.69041 -115.88326 7.80715 2.83261 -116.38279 1083.36755
|
|
1750.0000 -124.34890 -116.93583 7.41307 2.81677 -116.60628 1107.61682
|
|
MELTING PROCESS: loop number 8 T-loop= 1128.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1128.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.03100 -0.42567 -1.11963
|
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force_rgl> df(natom) -0.84467 -2.60177 -3.19573
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1755.0000 -124.95242 -116.85655 8.09587 2.78049 -117.11812 1088.59473
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|
1760.0000 -122.92279 -116.44430 6.47849 2.82456 -116.49638 1090.12936
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|
1765.0000 -123.00638 -115.23477 7.77161 2.92468 -115.08372 1172.28965
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|
1770.0000 -122.38965 -115.15430 7.23535 2.95543 -114.64978 1216.60976
|
|
1775.0000 -123.79546 -116.47166 7.32380 2.81377 -116.64856 1070.91495
|
|
1780.0000 -123.97011 -115.71793 8.25218 2.90174 -115.40738 1183.60711
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|
1785.0000 -124.31309 -116.76697 7.54612 2.84788 -116.16738 1111.14477
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|
1790.0000 -124.43855 -116.09691 8.34164 2.81982 -116.56321 1115.91239
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|
1795.0000 -125.07195 -116.92635 8.14560 2.82713 -116.46016 1103.27237
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|
1800.0000 -124.30321 -115.21497 9.08824 2.82772 -116.45176 1141.00507
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|
1805.0000 -123.45108 -115.81290 7.63819 2.89450 -115.50949 1118.83895
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|
1810.0000 -124.75379 -116.35653 8.39726 2.91949 -115.15686 1175.24631
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|
1815.0000 -123.47763 -116.56829 6.90934 2.87811 -115.74078 1115.22693
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|
1820.0000 -123.79237 -114.25603 9.53633 2.85984 -115.99860 1121.00811
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|
1825.0000 -123.50114 -115.21854 8.28260 2.91147 -115.27009 1128.87210
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|
1830.0000 -123.23709 -114.12085 9.11624 2.95520 -114.65310 1188.50626
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|
1835.0000 -124.55569 -115.79092 8.76478 2.99723 -114.06000 1229.13136
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|
1840.0000 -124.73309 -117.29702 7.43607 2.80000 -116.84292 1087.07471
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|
1845.0000 -124.90535 -117.61678 7.28857 2.72482 -117.90368 1019.70993
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|
1850.0000 -123.58149 -114.99301 8.58848 2.82904 -116.43308 1116.76467
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|
1855.0000 -125.15067 -116.80539 8.34528 2.87417 -115.79643 1142.64978
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|
1860.0000 -122.59617 -115.63403 6.96214 2.83073 -116.40927 1073.61891
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|
1865.0000 -123.43158 -113.42422 10.00736 3.00353 -113.97108 1210.53404
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|
1870.0000 -122.17745 -114.84145 7.33600 2.97993 -114.30409 1193.03713
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|
1875.0000 -121.88298 -114.18703 7.69595 2.97955 -114.30947 1208.16816
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|
1880.0000 -124.07655 -116.62533 7.45122 2.91755 -115.18433 1184.81797
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|
1885.0000 -122.20801 -114.66909 7.53893 2.87337 -115.80773 1134.47225
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|
1890.0000 -121.08075 -113.24671 7.83405 2.97574 -114.36329 1225.43260
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|
1895.0000 -123.46267 -115.13959 8.32308 2.91410 -115.23295 1185.33745
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|
1900.0000 -122.67492 -115.48589 7.18903 2.91196 -115.26321 1140.92136
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|
1905.0000 -125.40550 -116.75406 8.65144 2.91124 -115.27335 1154.58061
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|
1910.0000 -124.27305 -115.49907 8.77398 2.80970 -116.70604 1112.19507
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|
1915.0000 -124.17744 -116.09345 8.08399 2.88636 -115.62437 1152.47214
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|
1920.0000 -123.76324 -116.71196 7.05128 2.82836 -116.44270 1101.91497
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|
1925.0000 -124.55612 -117.24651 7.30961 2.82984 -116.42183 1057.46982
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|
1930.0000 -124.30667 -117.63660 6.67007 2.84045 -116.27210 1113.74187
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|
1935.0000 -123.43343 -117.35301 6.08042 2.80012 -116.84117 1122.86675
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|
1940.0000 -124.91239 -116.61373 8.29866 2.81365 -116.65028 1118.33496
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|
1945.0000 -125.02086 -115.30936 9.71150 2.85643 -116.04672 1189.72793
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|
1950.0000 -121.53833 -114.50770 7.03064 2.92816 -115.03462 1155.00736
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|
1955.0000 -125.15804 -115.41047 9.74757 3.07697 -112.93495 1299.01879
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|
1960.0000 -122.82796 -114.20609 8.62187 2.89957 -115.43796 1193.96865
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|
1965.0000 -122.45507 -114.94993 7.50514 2.96098 -114.57150 1168.49638
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|
1970.0000 -123.53467 -116.21649 7.31818 2.83049 -116.41268 1096.66470
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|
1975.0000 -121.39185 -114.34167 7.05018 2.88509 -115.64225 1153.30892
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|
1980.0000 -123.52357 -114.94248 8.58109 2.97262 -114.40734 1224.63327
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|
1985.0000 -122.81962 -115.57419 7.24543 2.84374 -116.22575 1099.03653
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|
1990.0000 -124.25876 -116.62615 7.63261 2.86005 -115.99556 1134.92134
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|
1995.0000 -124.73552 -116.98676 7.74876 2.82860 -116.43939 1122.90423
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|
2000.0000 -125.97069 -118.21088 7.75981 2.76614 -117.32071 1041.00990
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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 16.8211403 [s].
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main_MD> Deallocating global variables
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