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_60.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 = 60 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: 60 6000
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main_MD> Size of nv and nvoiz: 60 6000
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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 = 60
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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> 5.0830560133656395E-002 5.2095098017028836E-002 -1.7151494156366218E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32623855690720494 0.36414820530223374 0.30566043497066941 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9145917063137677E-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) -0.26984 -0.53840 2.95599
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force_rgl> df(natom) -0.85290 1.06983 -0.72017
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preparo> THERMALIZATION PROCESS AT 318.05909261875416
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -150.05785030088074 2.1429169797833341 -152.20076728066408 3.7643331395097499E-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= 418.00000000000000
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main_MD> interactions number 1 at Temperature= 418.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.03422 0.55375 -1.19553
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force_rgl> df(natom) 2.22650 2.91639 1.57891
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5.0000 -151.91548 -149.08592 2.82956 1.78026 -149.71535 352.53306
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10.0000 -152.12584 -148.65939 3.46645 1.84066 -148.78976 402.72366
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15.0000 -151.38651 -147.94163 3.44488 1.87498 -148.26367 445.25956
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20.0000 -151.97201 -148.78197 3.19004 1.85408 -148.58395 427.51873
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25.0000 -151.19138 -147.69767 3.49371 1.88335 -148.13548 438.52756
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30.0000 -152.15714 -148.55511 3.60203 1.89803 -147.91041 464.81177
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35.0000 -151.78753 -148.63471 3.15282 1.87763 -148.22310 439.89151
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40.0000 -152.70203 -149.77129 2.93074 1.81063 -149.24996 385.30717
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45.0000 -152.33720 -148.83024 3.50696 1.81596 -149.16830 387.52566
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50.0000 -151.40814 -148.31288 3.09526 1.83903 -148.81472 407.80431
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55.0000 -151.14297 -147.81196 3.33101 1.86977 -148.34356 433.25805
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60.0000 -151.96969 -149.07051 2.89918 1.85477 -148.57340 425.79145
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65.0000 -151.93006 -148.83186 3.09820 1.82523 -149.02626 394.55600
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70.0000 -151.45004 -148.31969 3.13035 1.86342 -148.44084 427.47354
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75.0000 -151.81117 -148.02612 3.78505 1.89437 -147.96655 453.14261
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80.0000 -151.71441 -147.87457 3.83984 1.86879 -148.35859 420.51958
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85.0000 -152.31937 -148.92628 3.39309 1.86966 -148.34529 439.54851
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90.0000 -152.46612 -149.22204 3.24408 1.83418 -148.88898 408.59933
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95.0000 -152.66827 -149.29984 3.36843 1.80343 -149.36028 381.29913
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100.0000 -152.53407 -149.03242 3.50165 1.79877 -149.43169 370.65267
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105.0000 -151.66320 -148.27196 3.39124 1.88592 -148.09598 450.31614
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110.0000 -152.10454 -148.63542 3.46912 1.85420 -148.58213 415.25021
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115.0000 -151.87213 -148.46907 3.40305 1.87572 -148.25231 443.59298
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120.0000 -151.79234 -149.03239 2.75995 1.86411 -148.43033 427.13410
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125.0000 -152.03138 -148.77988 3.25149 1.82587 -149.01642 394.18660
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130.0000 -151.67824 -148.14303 3.53522 1.86364 -148.43748 436.53666
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135.0000 -151.70993 -148.07390 3.63603 1.90934 -147.73714 462.00919
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140.0000 -151.45311 -148.54712 2.90598 1.89146 -148.01114 435.01307
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145.0000 -151.51274 -148.51427 2.99847 1.85324 -148.59689 398.95236
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150.0000 -151.69126 -148.44707 3.24419 1.84186 -148.77123 411.38512
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155.0000 -151.60154 -148.29284 3.30870 1.85522 -148.56657 415.37479
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160.0000 -151.89096 -148.55045 3.34051 1.87272 -148.29838 437.35929
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165.0000 -151.65736 -148.27022 3.38714 1.85578 -148.55804 427.15016
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170.0000 -151.88140 -148.38770 3.49371 1.87922 -148.19878 436.93343
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175.0000 -151.38670 -147.91428 3.47242 1.88019 -148.18386 442.95766
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180.0000 -151.93145 -148.95088 2.98057 1.87923 -148.19858 443.10228
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185.0000 -151.33894 -148.49816 2.84078 1.84774 -148.68124 405.71790
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190.0000 -151.91027 -148.91628 2.99399 1.85825 -148.52016 423.92942
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195.0000 -151.36687 -148.08057 3.28631 1.83417 -148.88917 405.74536
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200.0000 -151.85993 -148.86106 2.99888 1.84073 -148.78856 414.89073
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205.0000 -151.94820 -149.37786 2.57034 1.82053 -149.09815 391.92046
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210.0000 -151.96775 -149.13329 2.83446 1.80596 -149.32156 378.93671
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215.0000 -152.42730 -149.73705 2.69026 1.79274 -149.52414 363.94012
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220.0000 -152.68852 -149.22237 3.46615 1.81886 -149.12382 385.10232
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225.0000 -151.95736 -148.84224 3.11512 1.81580 -149.17065 382.37162
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230.0000 -150.71727 -147.72639 2.99087 1.88112 -148.16958 419.14567
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235.0000 -150.70262 -147.60159 3.10104 1.92527 -147.49288 443.20638
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240.0000 -151.11401 -147.74054 3.37347 1.90862 -147.74816 434.82463
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245.0000 -151.92201 -148.95484 2.96718 1.87645 -148.24121 426.95585
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250.0000 -152.09656 -149.10490 2.99166 1.83832 -148.82552 402.72388
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MELTING PROCESS: loop number 2 T-loop= 518.00000000000000
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main_MD> interactions number 2 at Temperature= 518.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.38871 -9.02728 -1.31901
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force_rgl> df(natom) 1.25293 -2.85590 3.26663
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255.0000 -151.03677 -147.48352 3.55325 1.88221 -148.15294 442.25607
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260.0000 -150.52974 -146.72282 3.80692 1.94386 -147.20811 491.29997
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265.0000 -150.94834 -147.30620 3.64214 1.94862 -147.13507 477.25132
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270.0000 -150.16257 -145.42730 4.73527 1.98701 -146.54664 501.98145
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275.0000 -150.56886 -146.89718 3.67168 2.03302 -145.84150 542.61797
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280.0000 -150.62803 -146.59230 4.03573 1.96074 -146.94926 486.24723
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285.0000 -150.43613 -146.80698 3.62915 1.95907 -146.97485 464.98813
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290.0000 -150.90792 -147.13720 3.77072 1.94893 -147.13039 474.59708
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295.0000 -150.83816 -147.47843 3.35973 1.95054 -147.10564 466.65066
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300.0000 -150.40302 -145.90413 4.49889 1.99770 -146.38293 490.23814
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305.0000 -150.16168 -146.64068 3.52100 2.01107 -146.17794 490.39218
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310.0000 -149.97555 -146.00452 3.97104 2.01740 -146.08092 482.45355
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315.0000 -149.18406 -144.65703 4.52703 2.08512 -145.04312 530.51688
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320.0000 -149.33079 -145.09886 4.23193 2.11396 -144.60103 567.21121
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325.0000 -149.05071 -145.58172 3.46900 2.04993 -145.58232 495.58255
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330.0000 -149.47040 -145.66600 3.80440 2.06085 -145.41498 509.63120
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335.0000 -148.88784 -144.76940 4.11844 2.06859 -145.29643 533.09454
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340.0000 -148.85991 -145.06476 3.79515 2.07284 -145.23124 514.73423
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345.0000 -149.14628 -144.96564 4.18064 2.07778 -145.15549 518.68493
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350.0000 -148.98444 -145.42512 3.55932 2.04416 -145.67079 520.10344
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355.0000 -149.72001 -145.53992 4.18009 2.06826 -145.30148 536.88816
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360.0000 -149.98377 -145.23379 4.74998 2.08039 -145.11549 564.43891
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365.0000 -149.57305 -145.45347 4.11959 2.08341 -145.06925 555.73425
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370.0000 -149.49366 -145.03625 4.45741 2.06853 -145.29727 540.11557
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375.0000 -149.09195 -144.78012 4.31184 2.08616 -145.02714 542.20451
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380.0000 -148.79290 -144.43098 4.36193 2.11907 -144.52267 563.78370
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385.0000 -148.99011 -145.30604 3.68407 2.11381 -144.60336 571.06608
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390.0000 -149.34959 -145.17314 4.17645 2.05849 -145.45119 537.93665
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395.0000 -149.20600 -145.16473 4.04127 2.04527 -145.65377 549.87864
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400.0000 -149.38840 -144.72378 4.66462 2.10352 -144.76101 580.57645
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405.0000 -149.68048 -145.08645 4.59403 2.04623 -145.63904 521.96386
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410.0000 -149.20536 -144.89407 4.31129 2.13078 -144.34333 575.64602
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415.0000 -150.10621 -146.33085 3.77537 2.04434 -145.66809 518.85528
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420.0000 -149.73768 -146.12470 3.61298 2.00696 -146.24095 482.21601
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425.0000 -150.17501 -146.19140 3.98361 1.99706 -146.39264 464.88851
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430.0000 -150.57760 -146.08693 4.49067 2.02453 -145.97167 495.40174
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435.0000 -148.92133 -144.91741 4.00392 2.08385 -145.06246 542.07640
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440.0000 -149.25803 -145.44431 3.81372 2.07714 -145.16528 513.25520
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445.0000 -149.17232 -144.74167 4.43064 2.11371 -144.60487 550.16907
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450.0000 -148.23460 -144.05763 4.17697 2.13004 -144.35468 564.34703
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455.0000 -148.85743 -144.43184 4.42559 2.15144 -144.02659 590.00371
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460.0000 -148.16490 -144.25830 3.90660 2.12830 -144.38129 540.76551
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465.0000 -149.41112 -144.83706 4.57406 2.10773 -144.69653 549.32584
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470.0000 -149.02628 -144.97185 4.05443 2.12299 -144.46260 537.63251
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475.0000 -149.31677 -144.67648 4.64029 2.07397 -145.21389 487.34963
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480.0000 -149.60350 -145.22323 4.38027 2.08169 -145.09561 511.39145
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485.0000 -149.60363 -145.78084 3.82279 2.06746 -145.31369 516.46494
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490.0000 -149.51952 -145.78551 3.73401 2.06492 -145.35272 527.82793
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495.0000 -149.16427 -145.25824 3.90603 2.07757 -145.15879 529.54254
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500.0000 -149.09533 -144.71263 4.38270 2.09215 -144.93531 536.23539
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MELTING PROCESS: loop number 3 T-loop= 618.00000000000000
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main_MD> interactions number 3 at Temperature= 618.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.33707 0.40035 -1.62498
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force_rgl> df(natom) 2.56275 1.92550 -0.20198
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505.0000 -148.10881 -143.50436 4.60445 2.14064 -144.19215 582.10666
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510.0000 -147.47277 -142.51918 4.95359 2.23472 -142.75022 653.38712
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515.0000 -147.45273 -142.79546 4.65728 2.25257 -142.47676 662.77130
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520.0000 -147.71985 -142.26397 5.45587 2.23984 -142.67182 634.35185
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525.0000 -147.34815 -142.82285 4.52530 2.26211 -142.33045 648.05297
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530.0000 -148.12352 -143.17847 4.94505 2.20621 -143.18721 645.78020
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535.0000 -147.38131 -143.32854 4.05277 2.20100 -143.26703 631.17393
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540.0000 -148.56795 -144.22916 4.33879 2.17022 -143.73877 592.04011
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545.0000 -148.66302 -144.07404 4.58898 2.14301 -144.15588 568.12977
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550.0000 -147.22845 -141.85309 5.37536 2.21740 -143.01570 586.35700
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555.0000 -148.29814 -142.93043 5.36771 2.25849 -142.38596 660.02703
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560.0000 -148.65543 -143.40485 5.25058 2.19805 -143.31235 634.37407
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565.0000 -147.32624 -143.41769 3.90855 2.18287 -143.54490 617.80902
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570.0000 -147.39227 -142.61648 4.77579 2.24976 -142.51977 660.72370
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575.0000 -147.71169 -141.97711 5.73458 2.25080 -142.50388 657.06540
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580.0000 -146.27585 -141.18253 5.09332 2.30465 -141.67847 691.64193
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585.0000 -148.87836 -144.34038 4.53798 2.25066 -142.50595 643.37312
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590.0000 -148.27803 -143.99030 4.28773 2.17728 -143.63066 611.09591
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595.0000 -148.64202 -144.29170 4.35032 2.15237 -144.01233 568.17291
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600.0000 -147.77725 -143.93550 3.84175 2.16060 -143.88627 587.47161
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605.0000 -149.06802 -144.49927 4.56876 2.14242 -144.16485 574.15714
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610.0000 -148.33576 -143.78852 4.54725 2.16695 -143.78888 605.72854
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615.0000 -148.07498 -143.86557 4.20942 2.16158 -143.87127 587.24283
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620.0000 -148.06079 -143.73958 4.32121 2.12573 -144.42066 551.16553
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625.0000 -147.54378 -142.94154 4.60224 2.17559 -143.65646 602.52805
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630.0000 -148.90784 -144.53981 4.36803 2.17414 -143.67877 590.60771
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635.0000 -147.76430 -142.96194 4.80236 2.17039 -143.73613 606.55884
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640.0000 -148.76288 -144.06304 4.69983 2.18032 -143.58408 611.14628
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645.0000 -148.99551 -143.43681 5.55870 2.16037 -143.88969 628.54110
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650.0000 -149.53801 -144.71831 4.81970 2.14951 -144.05627 615.85222
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655.0000 -149.72496 -144.81803 4.90693 2.09570 -144.88084 567.40062
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660.0000 -148.44697 -143.21764 5.22934 2.17313 -143.69418 607.07815
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665.0000 -147.94028 -143.62188 4.31840 2.20960 -143.13524 615.37417
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670.0000 -147.24813 -143.40599 3.84214 2.20548 -143.19838 622.53229
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675.0000 -149.31559 -144.92022 4.39537 2.13091 -144.34125 592.19799
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680.0000 -149.51116 -144.91757 4.59359 2.09297 -144.92269 570.16456
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685.0000 -147.94551 -143.54479 4.40072 2.14289 -144.15766 603.84657
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690.0000 -148.91909 -144.60437 4.31472 2.17159 -143.71779 620.47201
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695.0000 -148.41818 -143.92139 4.49679 2.12387 -144.44918 580.93347
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700.0000 -149.22830 -144.77271 4.45559 2.13363 -144.29962 595.04159
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705.0000 -149.10045 -144.69354 4.40691 2.15261 -144.00865 607.23943
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710.0000 -148.45749 -144.37288 4.08461 2.10572 -144.72738 581.06075
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715.0000 -148.69497 -142.95664 5.73833 2.21347 -143.07600 681.85234
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720.0000 -147.90004 -143.32957 4.57048 2.21620 -143.03416 635.51210
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725.0000 -148.15501 -142.85774 5.29727 2.21452 -143.05990 641.49694
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730.0000 -148.15545 -143.04776 5.10770 2.22125 -142.95665 643.60003
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735.0000 -147.84671 -142.41511 5.43160 2.21800 -143.00648 608.76233
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740.0000 -147.25688 -142.51019 4.74669 2.20907 -143.14332 635.67974
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745.0000 -147.50502 -143.31293 4.19210 2.22042 -142.96942 627.09980
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750.0000 -148.07078 -144.05823 4.01255 2.18713 -143.47971 610.76148
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MELTING PROCESS: loop number 4 T-loop= 718.00000000000000
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main_MD> interactions number 4 at Temperature= 718.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -4.33854 -0.93769 -4.75423
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force_rgl> df(natom) -1.63642 3.43200 0.31490
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755.0000 -146.75278 -141.69273 5.06005 2.22277 -142.93343 642.88986
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760.0000 -148.26322 -141.52966 6.73356 2.33903 -141.15164 717.24938
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765.0000 -146.83280 -141.17154 5.66126 2.28800 -141.93365 679.60392
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770.0000 -147.46761 -141.58070 5.88691 2.34625 -141.04086 726.04916
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775.0000 -147.35376 -140.94759 6.40617 2.34640 -141.03870 714.98265
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780.0000 -146.21933 -139.97065 6.24868 2.39771 -140.25222 758.71633
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785.0000 -145.96335 -140.67733 5.28601 2.36986 -140.67905 753.92591
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790.0000 -147.51236 -141.76712 5.74524 2.31724 -141.48554 724.42737
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795.0000 -146.27433 -141.13188 5.14244 2.32194 -141.41347 719.06258
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800.0000 -146.09767 -139.44070 6.65697 2.37991 -140.52507 729.30149
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805.0000 -147.16297 -141.10597 6.05701 2.39570 -140.28307 783.80024
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810.0000 -146.63134 -141.54314 5.08820 2.35117 -140.96550 716.98873
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815.0000 -146.00142 -140.54601 5.45541 2.37762 -140.56016 768.03165
|
|
820.0000 -147.50128 -141.30040 6.20088 2.32436 -141.37640 708.69914
|
|
825.0000 -146.54754 -140.80028 5.74726 2.37387 -140.61770 758.29783
|
|
830.0000 -146.37701 -140.84882 5.52819 2.36138 -140.80903 744.52227
|
|
835.0000 -146.35883 -140.11005 6.24878 2.38810 -140.39945 754.28734
|
|
840.0000 -147.00768 -141.90753 5.10015 2.37934 -140.53374 767.09331
|
|
845.0000 -146.26860 -141.28223 4.98637 2.29753 -141.78758 698.94219
|
|
850.0000 -146.40026 -141.17904 5.22122 2.31755 -141.48081 728.32590
|
|
855.0000 -146.08077 -141.70697 4.37380 2.31703 -141.48873 707.43053
|
|
860.0000 -146.13336 -141.28275 4.85061 2.27479 -142.13619 672.97280
|
|
865.0000 -146.92421 -141.81754 5.10667 2.29020 -141.90002 695.67971
|
|
870.0000 -146.90928 -141.48225 5.42703 2.34337 -141.08512 732.21726
|
|
875.0000 -148.16723 -142.28710 5.88012 2.31142 -141.57480 694.99272
|
|
880.0000 -148.13437 -142.77680 5.35757 2.25499 -142.43956 649.59448
|
|
885.0000 -147.54072 -141.83698 5.70374 2.24217 -142.63603 672.03318
|
|
890.0000 -147.69590 -142.53993 5.15597 2.28118 -142.03823 673.59671
|
|
895.0000 -146.29692 -140.89448 5.40243 2.28923 -141.91488 696.72062
|
|
900.0000 -146.08431 -139.86734 6.21697 2.37537 -140.59457 730.71519
|
|
905.0000 -146.60662 -139.99789 6.60873 2.44456 -139.53422 810.04482
|
|
910.0000 -145.90382 -138.81815 7.08567 2.47771 -139.02616 820.61809
|
|
915.0000 -145.95249 -140.28229 5.67019 2.44188 -139.57533 787.99203
|
|
920.0000 -146.60490 -141.07577 5.52913 2.37286 -140.63306 730.07499
|
|
925.0000 -146.68661 -140.49427 6.19233 2.34005 -141.13591 729.08617
|
|
930.0000 -146.20036 -140.97166 5.22870 2.36267 -140.78934 710.08035
|
|
935.0000 -147.15079 -141.40040 5.75039 2.33030 -141.28540 727.07852
|
|
940.0000 -147.59056 -141.87355 5.71701 2.31388 -141.53699 698.52336
|
|
945.0000 -145.81444 -140.97888 4.83556 2.29505 -141.82567 689.24299
|
|
950.0000 -147.83191 -142.85661 4.97530 2.29072 -141.89193 679.37832
|
|
955.0000 -147.51812 -142.99538 4.52273 2.23541 -142.73970 644.80689
|
|
960.0000 -147.39387 -141.46587 5.92801 2.28430 -141.99039 690.21408
|
|
965.0000 -146.91156 -142.22202 4.68953 2.29448 -141.83434 678.57363
|
|
970.0000 -147.24136 -142.15987 5.08148 2.26136 -142.34199 673.19740
|
|
975.0000 -146.57475 -140.93973 5.63503 2.32008 -141.44207 703.14188
|
|
980.0000 -147.48640 -141.76446 5.72194 2.33557 -141.20466 733.70348
|
|
985.0000 -146.87779 -140.70538 6.17242 2.34525 -141.05626 748.74832
|
|
990.0000 -146.02995 -140.23241 5.79754 2.41449 -139.99501 794.46508
|
|
995.0000 -145.78765 -140.21091 5.57673 2.38902 -140.38540 755.91479
|
|
1000.0000 -144.71548 -139.07263 5.64285 2.45904 -139.31229 822.21475
|
|
MELTING PROCESS: loop number 5 T-loop= 818.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 818.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.25914 -1.98339 0.03235
|
|
force_rgl> df(natom) 1.02470 -2.68920 3.89317
|
|
1005.0000 -143.49392 -137.40570 6.08822 2.51135 -138.51057 823.96555
|
|
1010.0000 -144.14627 -139.46439 4.68188 2.54639 -137.97353 837.15746
|
|
1015.0000 -145.70436 -140.32861 5.37575 2.41834 -139.93614 773.89878
|
|
1020.0000 -144.82713 -138.83332 5.99381 2.40735 -140.10444 781.04761
|
|
1025.0000 -145.20618 -137.48278 7.72340 2.51706 -138.42310 834.39778
|
|
1030.0000 -142.04017 -134.80086 7.23931 2.66629 -136.13600 936.52113
|
|
1035.0000 -143.30068 -135.98717 7.31351 2.68610 -135.83233 913.09258
|
|
1040.0000 -144.64587 -137.54060 7.10527 2.65773 -136.26719 916.80134
|
|
1045.0000 -144.88224 -139.70974 5.17250 2.54892 -137.93471 887.36689
|
|
1050.0000 -145.76029 -140.87281 4.88748 2.40277 -140.17470 759.93414
|
|
1055.0000 -146.17287 -140.34064 5.83223 2.38889 -140.38735 770.33044
|
|
1060.0000 -146.43002 -139.15099 7.27903 2.43185 -139.72901 777.73483
|
|
1065.0000 -144.60849 -138.10423 6.50426 2.51384 -138.47240 837.87091
|
|
1070.0000 -144.77311 -138.57417 6.19894 2.49110 -138.82090 818.73049
|
|
1075.0000 -143.62664 -137.94254 5.68410 2.50816 -138.55941 800.96908
|
|
1080.0000 -143.87464 -136.69570 7.17894 2.60226 -137.11727 863.15595
|
|
1085.0000 -144.86120 -138.46610 6.39510 2.54074 -138.06012 873.48031
|
|
1090.0000 -145.55649 -139.69771 5.85878 2.48149 -138.96822 809.94405
|
|
1095.0000 -144.34383 -138.46737 5.87646 2.44141 -139.58246 796.30964
|
|
1100.0000 -145.12881 -138.96383 6.16498 2.51375 -138.47382 829.65971
|
|
1105.0000 -145.81113 -139.20120 6.60993 2.50133 -138.66421 805.36037
|
|
1110.0000 -145.77238 -139.16377 6.60861 2.49279 -138.79507 846.24019
|
|
1115.0000 -144.99575 -139.32340 5.67235 2.43508 -139.67953 817.41694
|
|
1120.0000 -144.07320 -138.12495 5.94825 2.47504 -139.06704 800.71173
|
|
1125.0000 -145.63041 -139.07285 6.55756 2.57049 -137.60417 865.16962
|
|
1130.0000 -145.43330 -138.62663 6.80667 2.51143 -138.50940 815.65067
|
|
1135.0000 -144.83202 -137.53068 7.30134 2.57428 -137.54610 864.88136
|
|
1140.0000 -144.04907 -138.87370 5.17538 2.51286 -138.48745 815.60388
|
|
1145.0000 -143.76549 -137.53942 6.22608 2.46325 -139.24774 808.14679
|
|
1150.0000 -145.80215 -138.22934 7.57282 2.55677 -137.81451 841.50639
|
|
1155.0000 -144.81641 -138.39287 6.42354 2.58248 -137.42040 875.33410
|
|
1160.0000 -145.07182 -137.97138 7.10045 2.52957 -138.23135 855.77702
|
|
1165.0000 -145.13025 -139.58778 5.54246 2.49842 -138.70869 811.59605
|
|
1170.0000 -145.66437 -138.89759 6.76678 2.43091 -139.74345 798.09812
|
|
1175.0000 -145.15552 -139.85326 5.30225 2.46602 -139.20533 786.80126
|
|
1180.0000 -144.23595 -137.59910 6.63684 2.51349 -138.47783 807.81186
|
|
1185.0000 -145.11983 -139.54890 5.57094 2.49404 -138.77582 844.72917
|
|
1190.0000 -145.50123 -139.73138 5.76985 2.39512 -140.29189 762.42940
|
|
1195.0000 -145.78081 -138.61858 7.16223 2.48745 -138.87692 822.77126
|
|
1200.0000 -144.85501 -138.77327 6.08174 2.52225 -138.34356 855.67783
|
|
1205.0000 -145.53282 -138.49840 7.03442 2.43846 -139.62776 787.12043
|
|
1210.0000 -145.11875 -138.53792 6.58083 2.51281 -138.48817 849.81901
|
|
1215.0000 -146.05800 -138.79924 7.25876 2.49225 -138.80332 825.73791
|
|
1220.0000 -144.98960 -138.02144 6.96817 2.56190 -137.73578 885.32874
|
|
1225.0000 -143.59023 -137.28542 6.30481 2.56281 -137.72194 884.31375
|
|
1230.0000 -145.88962 -138.94163 6.94798 2.50009 -138.68308 813.98763
|
|
1235.0000 -146.12582 -140.04258 6.08324 2.45677 -139.34707 806.03887
|
|
1240.0000 -145.80635 -140.04360 5.76274 2.44161 -139.57935 810.44690
|
|
1245.0000 -145.12781 -139.21239 5.91542 2.43540 -139.67460 770.55137
|
|
1250.0000 -144.82708 -138.71726 6.10982 2.47490 -139.06921 799.03113
|
|
MELTING PROCESS: loop number 6 T-loop= 918.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 918.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.46926 1.43032 0.34442
|
|
force_rgl> df(natom) 2.82242 5.45853 -0.34140
|
|
1255.0000 -144.11189 -136.55586 7.55603 2.60670 -137.04920 918.52578
|
|
1260.0000 -144.01946 -135.74165 8.27781 2.66152 -136.20906 989.93387
|
|
1265.0000 -144.03924 -136.66091 7.37833 2.64582 -136.44963 950.80666
|
|
1270.0000 -143.83540 -136.84890 6.98650 2.65923 -136.24419 936.87489
|
|
1275.0000 -142.73105 -135.75010 6.98095 2.64278 -136.49618 894.10538
|
|
1280.0000 -142.92637 -137.10629 5.82009 2.60039 -137.14587 899.52345
|
|
1285.0000 -145.56721 -139.34809 6.21912 2.52420 -138.31370 840.96237
|
|
1290.0000 -143.67309 -136.33461 7.33849 2.54496 -137.99545 871.49352
|
|
1295.0000 -143.71524 -136.74067 6.97457 2.67898 -135.94142 964.97945
|
|
1300.0000 -142.97558 -136.18312 6.79245 2.66460 -136.16184 934.31539
|
|
1305.0000 -143.23707 -135.64690 7.59017 2.62731 -136.73338 903.35057
|
|
1310.0000 -143.99389 -137.37938 6.61451 2.58568 -137.37131 867.17805
|
|
1315.0000 -143.55574 -135.82621 7.72952 2.64549 -136.45474 943.13963
|
|
1320.0000 -142.70370 -135.00402 7.69968 2.70150 -135.59628 959.58350
|
|
1325.0000 -143.09756 -134.52362 8.57393 2.76625 -134.60387 1004.47696
|
|
1330.0000 -140.70893 -133.90158 6.80734 2.81971 -133.78460 1014.13795
|
|
1335.0000 -144.00297 -135.97599 8.02698 2.72327 -135.26259 966.63740
|
|
1340.0000 -143.95457 -135.89976 8.05481 2.68778 -135.80656 991.25651
|
|
1345.0000 -144.91622 -138.33535 6.58087 2.62643 -136.74691 924.90175
|
|
1350.0000 -144.51668 -137.03367 7.48301 2.54669 -137.96894 835.20757
|
|
1355.0000 -143.70108 -136.12672 7.57436 2.58840 -137.32974 884.75167
|
|
1360.0000 -144.62769 -137.23358 7.39412 2.66225 -136.19782 925.78380
|
|
1365.0000 -142.47988 -134.36088 8.11900 2.64538 -136.45640 931.48737
|
|
1370.0000 -144.70458 -137.13809 7.56649 2.67421 -136.01454 941.46510
|
|
1375.0000 -143.88624 -137.85090 6.03535 2.55352 -137.86428 879.37886
|
|
1380.0000 -144.56329 -138.05200 6.51130 2.54924 -137.92984 857.31877
|
|
1385.0000 -144.04142 -137.10322 6.93820 2.60895 -137.01475 881.56850
|
|
1390.0000 -144.02560 -136.99265 7.03295 2.65597 -136.29412 928.74110
|
|
1395.0000 -143.39073 -135.57734 7.81339 2.62769 -136.72756 913.39612
|
|
1400.0000 -142.29390 -134.72615 7.56776 2.69109 -135.75591 967.46768
|
|
1405.0000 -143.98009 -135.87709 8.10299 2.68040 -135.91964 976.19193
|
|
1410.0000 -142.70680 -134.16041 8.54639 2.75096 -134.83829 1007.22740
|
|
1415.0000 -142.41885 -135.05757 7.36128 2.75237 -134.81669 1015.06709
|
|
1420.0000 -143.35177 -135.44981 7.90196 2.72123 -135.29396 991.15788
|
|
1425.0000 -144.93898 -136.47441 8.46457 2.65900 -136.24767 965.11633
|
|
1430.0000 -145.61389 -138.54745 7.06644 2.58657 -137.35776 909.63762
|
|
1435.0000 -143.46677 -136.86192 6.60485 2.57134 -137.59117 863.95680
|
|
1440.0000 -140.85483 -134.38419 6.47064 2.66009 -136.23096 926.07740
|
|
1445.0000 -143.24517 -135.65876 7.58641 2.80000 -134.08672 1058.48741
|
|
1450.0000 -143.88232 -135.70295 8.17937 2.71355 -135.41159 947.25533
|
|
1455.0000 -143.45751 -136.95178 6.50572 2.66011 -136.23065 947.90551
|
|
1460.0000 -144.94702 -136.88968 8.05734 2.60773 -137.03342 894.38934
|
|
1465.0000 -144.65837 -138.38026 6.27811 2.58320 -137.40940 870.93903
|
|
1470.0000 -146.23320 -139.94200 6.29121 2.49837 -138.70950 821.37493
|
|
1475.0000 -145.68305 -140.20623 5.47683 2.42230 -139.87531 764.58113
|
|
1480.0000 -146.58459 -140.56329 6.02130 2.37900 -140.53905 749.76601
|
|
1485.0000 -144.13650 -138.14954 5.98696 2.52233 -138.34232 856.36378
|
|
1490.0000 -144.28092 -137.75736 6.52356 2.56926 -137.62302 861.59223
|
|
1495.0000 -141.55650 -133.00827 8.54824 2.67855 -135.94811 938.57268
|
|
1500.0000 -142.97497 -135.29172 7.68325 2.76256 -134.66043 1051.04027
|
|
MELTING PROCESS: loop number 7 T-loop= 1018.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1018.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.17999 2.69004 -0.72487
|
|
force_rgl> df(natom) 0.11160 -0.78486 -0.76257
|
|
1505.0000 -144.02148 -136.16321 7.85828 2.68015 -135.92359 973.04088
|
|
1510.0000 -143.13985 -135.05297 8.08688 2.65943 -136.24104 928.60107
|
|
1515.0000 -143.70589 -135.92765 7.77824 2.66701 -136.12488 927.35728
|
|
1520.0000 -141.07159 -133.72312 7.34847 2.71156 -135.44215 959.52548
|
|
1525.0000 -141.59255 -133.19742 8.39513 2.78533 -134.31151 1011.08811
|
|
1530.0000 -142.78297 -135.01221 7.77076 2.81193 -133.90376 1061.44317
|
|
1535.0000 -142.39357 -134.19142 8.20216 2.78615 -134.29892 1023.83134
|
|
1540.0000 -142.63020 -135.12508 7.50512 2.84644 -133.37489 1076.09955
|
|
1545.0000 -141.86608 -133.27545 8.59062 2.80704 -133.97876 1016.84746
|
|
1550.0000 -140.92860 -133.30508 7.62352 2.87979 -132.86375 1085.10058
|
|
1555.0000 -141.31094 -131.29030 10.02063 2.87573 -132.92601 1058.96497
|
|
1560.0000 -142.38375 -134.59317 7.79058 2.92462 -132.17680 1163.23170
|
|
1565.0000 -142.01122 -135.82074 6.19048 2.72161 -135.28807 994.72457
|
|
1570.0000 -144.12156 -135.67293 8.44863 2.64794 -136.41724 946.40763
|
|
1575.0000 -144.39546 -136.95902 7.43644 2.65860 -136.25382 946.15109
|
|
1580.0000 -143.20766 -136.50722 6.70044 2.62539 -136.76279 891.49143
|
|
1585.0000 -142.33527 -135.35521 6.98006 2.70710 -135.51047 965.28707
|
|
1590.0000 -141.31590 -133.21072 8.10518 2.77440 -134.47908 1015.22751
|
|
1595.0000 -141.26144 -132.45881 8.80264 2.87621 -132.91870 1072.36578
|
|
1600.0000 -140.81009 -133.15539 7.65470 2.84170 -133.44753 1029.55739
|
|
1605.0000 -140.52102 -133.18904 7.33197 2.89859 -132.57561 1099.99229
|
|
1610.0000 -141.52109 -133.86937 7.65172 2.79389 -134.18025 1042.99878
|
|
1615.0000 -142.11664 -134.75152 7.36512 2.78763 -134.27620 1045.72418
|
|
1620.0000 -141.32894 -132.90050 8.42844 2.80461 -134.01608 1019.22969
|
|
1625.0000 -141.21381 -134.46873 6.74508 2.81319 -133.88455 1021.34821
|
|
1630.0000 -141.34499 -134.12211 7.22288 2.79326 -134.18998 1040.69417
|
|
1635.0000 -141.21949 -131.31133 9.90816 2.97791 -131.35999 1150.11474
|
|
1640.0000 -142.93963 -134.54848 8.39115 2.83816 -133.50188 1069.47641
|
|
1645.0000 -142.80609 -135.95569 6.85040 2.77685 -134.44145 979.27367
|
|
1650.0000 -142.96683 -134.18131 8.78552 2.79248 -134.20188 977.95088
|
|
1655.0000 -143.38413 -133.95062 9.43351 2.81240 -133.89666 1060.79285
|
|
1660.0000 -143.15612 -134.71502 8.44110 2.75539 -134.77044 992.18185
|
|
1665.0000 -143.71813 -136.02782 7.69031 2.72970 -135.16412 987.34626
|
|
1670.0000 -143.51044 -135.07468 8.43576 2.70923 -135.47782 983.90345
|
|
1675.0000 -143.27864 -134.02362 9.25502 2.75900 -134.71500 1026.64070
|
|
1680.0000 -141.98014 -134.30465 7.67549 2.76912 -134.55994 999.54646
|
|
1685.0000 -142.59879 -135.00293 7.59586 2.73154 -135.13585 993.01146
|
|
1690.0000 -144.61366 -136.60135 8.01232 2.65066 -136.37552 936.25469
|
|
1695.0000 -143.37365 -136.68744 6.68621 2.67224 -136.04470 951.33567
|
|
1700.0000 -143.36222 -135.32891 8.03331 2.68474 -135.85324 967.98498
|
|
1705.0000 -144.32560 -136.78167 7.54393 2.70843 -135.49008 966.04205
|
|
1710.0000 -140.68610 -132.30131 8.38479 2.78484 -134.31896 1019.75292
|
|
1715.0000 -141.59156 -134.04781 7.54375 2.88525 -132.78018 1118.75708
|
|
1720.0000 -141.64346 -132.56400 9.07945 2.92427 -132.18204 1143.42361
|
|
1725.0000 -142.75331 -135.59744 7.15587 2.73277 -135.11707 983.92284
|
|
1730.0000 -142.60931 -133.38109 9.22822 2.74762 -134.88945 979.78727
|
|
1735.0000 -141.63781 -131.45461 10.18320 2.95445 -131.71961 1141.63730
|
|
1740.0000 -141.37459 -133.21663 8.15796 2.91018 -132.39809 1107.77418
|
|
1745.0000 -143.53784 -135.79120 7.74664 2.75713 -134.74365 999.58288
|
|
1750.0000 -141.75831 -134.37730 7.38101 2.70505 -135.54182 985.60426
|
|
MELTING PROCESS: loop number 8 T-loop= 1118.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1118.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.29152 -2.06300 4.35231
|
|
force_rgl> df(natom) 0.25348 -0.84507 -3.87905
|
|
1755.0000 -141.41637 -131.67776 9.73861 2.82547 -133.69627 1047.95911
|
|
1760.0000 -140.71024 -131.12703 9.58322 2.94035 -131.93557 1114.34653
|
|
1765.0000 -139.82301 -130.38980 9.43321 3.00007 -131.02035 1193.25063
|
|
1770.0000 -138.26599 -127.09349 11.17250 3.08699 -129.68819 1226.23167
|
|
1775.0000 -142.67220 -132.52015 10.15205 3.10776 -129.36985 1261.27086
|
|
1780.0000 -143.06838 -134.64647 8.42191 2.90237 -132.51771 1115.70413
|
|
1785.0000 -141.46412 -133.93833 7.52579 2.79390 -134.18010 1024.25069
|
|
1790.0000 -140.60454 -130.18488 10.41966 2.96153 -131.61103 1148.86180
|
|
1795.0000 -140.03719 -130.64939 9.38780 2.99795 -131.05281 1204.74628
|
|
1800.0000 -140.50214 -133.45550 7.04664 2.90848 -132.42411 1139.80587
|
|
1805.0000 -140.74554 -132.03213 8.71342 2.95817 -131.66252 1164.37601
|
|
1810.0000 -140.33114 -131.81282 8.51832 2.91161 -132.37607 1129.82888
|
|
1815.0000 -140.62572 -131.56055 9.06517 2.99512 -131.09624 1194.44478
|
|
1820.0000 -141.28930 -132.64662 8.64268 2.91296 -132.35550 1159.99723
|
|
1825.0000 -141.78256 -133.28484 8.49772 2.85817 -133.19517 1082.11578
|
|
1830.0000 -141.75330 -131.28325 10.47005 2.88482 -132.78665 1120.45254
|
|
1835.0000 -141.61308 -132.59769 9.01539 2.95514 -131.70904 1181.55054
|
|
1840.0000 -141.73966 -133.50313 8.23652 2.85871 -133.18686 1107.31718
|
|
1845.0000 -140.21597 -132.73391 7.48207 2.86272 -133.12540 1121.05428
|
|
1850.0000 -141.97490 -133.17470 8.80021 2.81845 -133.80388 1060.84745
|
|
1855.0000 -140.92855 -131.50340 9.42515 2.96387 -131.57516 1135.47662
|
|
1860.0000 -141.15066 -132.90532 8.24534 3.03543 -130.47837 1222.15554
|
|
1865.0000 -140.96568 -131.42793 9.53776 2.94320 -131.89198 1154.82702
|
|
1870.0000 -139.93219 -130.38000 9.55219 2.98045 -131.32104 1181.48470
|
|
1875.0000 -141.23214 -131.60979 9.62235 3.00507 -130.94370 1200.72390
|
|
1880.0000 -141.10617 -133.25760 7.84857 2.97654 -131.38102 1163.80054
|
|
1885.0000 -142.06990 -134.07560 7.99430 2.79525 -134.15948 1028.28744
|
|
1890.0000 -142.65798 -134.38943 8.26855 2.76962 -134.55233 1006.47363
|
|
1895.0000 -140.60757 -131.19754 9.41002 2.89620 -132.61227 1100.29713
|
|
1900.0000 -139.91793 -131.40563 8.51230 3.01555 -130.78316 1182.03322
|
|
1905.0000 -141.76088 -131.85366 9.90721 2.92939 -132.10368 1142.41460
|
|
1910.0000 -140.81809 -133.34754 7.47055 2.90861 -132.42202 1147.69884
|
|
1915.0000 -142.36441 -132.13596 10.22845 2.83603 -133.53450 1062.59230
|
|
1920.0000 -139.75891 -131.28824 8.47067 2.95517 -131.70846 1180.08434
|
|
1925.0000 -140.12890 -130.66651 9.46239 3.01533 -130.78650 1204.75045
|
|
1930.0000 -140.62165 -133.16358 7.45807 2.94992 -131.78896 1132.60884
|
|
1935.0000 -141.60855 -135.45664 6.15191 2.81576 -133.84511 1057.78414
|
|
1940.0000 -141.52659 -134.47548 7.05111 2.76138 -134.67857 985.95493
|
|
1945.0000 -142.01056 -133.31730 8.69326 2.82053 -133.77202 1034.99777
|
|
1950.0000 -139.34439 -129.63477 9.70961 2.95805 -131.66435 1148.95695
|
|
1955.0000 -140.87063 -130.42333 10.44730 3.03341 -130.50935 1234.47717
|
|
1960.0000 -139.72954 -132.12727 7.60228 2.98215 -131.29495 1132.26287
|
|
1965.0000 -140.94163 -131.99894 8.94268 2.94589 -131.85080 1129.65935
|
|
1970.0000 -139.76719 -132.18572 7.58147 2.85290 -133.27596 1093.20286
|
|
1975.0000 -139.00399 -131.47274 7.53125 2.92459 -132.17724 1119.88520
|
|
1980.0000 -141.60695 -134.00718 7.59977 2.79525 -134.15944 995.77070
|
|
1985.0000 -141.90565 -133.43941 8.46624 2.79043 -134.23327 1060.08433
|
|
1990.0000 -140.98906 -131.40856 9.58050 2.89390 -132.64761 1110.28486
|
|
1995.0000 -142.08954 -134.30198 7.78756 2.82513 -133.70147 1047.26282
|
|
2000.0000 -142.51619 -134.57659 7.93960 2.78012 -134.39140 1069.53615
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 6.7314462 [s].
|
|
main_MD> Deallocating global variables
|