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_59.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 = 59 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: 59 5900
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main_MD> Size of nv and nvoiz: 59 5900
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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 = 59
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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> 5.9408083057499325E-002 5.1976772287836072E-002 -1.1033382500530721E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32735359000288566 0.37031936872324128 0.30859524289515927 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8811862729788730E-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) 0.24630 -1.37632 -3.31123
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force_rgl> df(natom) 0.62555 -1.06112 -0.02077
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preparo> THERMALIZATION PROCESS AT 306.81836967854974
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -146.79202687450427 2.4880359567007408 -149.28006283120502 3.8573645761004802E-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= 407.00000000000000
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main_MD> interactions number 1 at Temperature= 407.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.50236 0.54154 0.70693
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force_rgl> df(natom) -1.17293 -0.84095 -0.77820
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5.0000 -149.47840 -146.56018 2.91822 1.79998 -146.77051 365.06180
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10.0000 -149.37013 -146.17615 3.19398 1.83101 -146.30024 401.74972
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15.0000 -148.85629 -145.40671 3.44958 1.85415 -145.94965 420.31660
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20.0000 -148.48245 -144.85462 3.62783 1.91407 -145.04148 471.92786
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25.0000 -148.16743 -145.14269 3.02474 1.90566 -145.16885 457.38222
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30.0000 -149.35243 -146.10984 3.24259 1.89640 -145.30929 453.85376
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35.0000 -149.30625 -146.10663 3.19962 1.82386 -146.40863 396.24905
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40.0000 -149.80897 -146.75740 3.05157 1.83973 -146.16819 411.28059
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45.0000 -148.85555 -145.87642 2.97913 1.82431 -146.40182 391.42228
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50.0000 -148.83529 -146.12837 2.70691 1.83296 -146.27076 399.83120
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55.0000 -149.05798 -145.80969 3.24829 1.83405 -146.25424 401.68180
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60.0000 -149.15360 -146.14873 3.00487 1.84669 -146.06262 413.37059
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65.0000 -149.60720 -146.89566 2.71153 1.80976 -146.62237 384.69766
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70.0000 -149.65711 -146.64887 3.00824 1.81284 -146.57570 378.95212
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75.0000 -148.86597 -145.54036 3.32561 1.84611 -146.07149 408.35172
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80.0000 -148.84740 -146.04475 2.80264 1.87609 -145.61703 439.78132
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85.0000 -148.46588 -145.70331 2.76257 1.87300 -145.66388 433.00739
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90.0000 -149.29088 -146.23441 3.05647 1.83250 -146.27767 401.60065
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95.0000 -149.49826 -146.80443 2.69383 1.80133 -146.75013 374.45776
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100.0000 -149.88292 -146.20217 3.68075 1.81302 -146.57294 385.30863
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105.0000 -148.63159 -145.26100 3.37058 1.85646 -145.91453 420.05089
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110.0000 -149.29704 -145.87674 3.42030 1.88558 -145.47330 451.13122
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115.0000 -149.37234 -145.72082 3.65152 1.86439 -145.79443 426.90146
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120.0000 -149.16823 -146.37950 2.78873 1.85401 -145.95176 417.29631
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125.0000 -149.66869 -146.53329 3.13540 1.84900 -146.02768 412.39838
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130.0000 -149.55914 -146.77921 2.77994 1.80153 -146.74705 368.41211
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135.0000 -148.82890 -145.71540 3.11350 1.82099 -146.45211 386.94244
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140.0000 -148.77903 -145.10608 3.67295 1.90344 -145.20258 462.59862
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145.0000 -148.90858 -145.61166 3.29692 1.89944 -145.26318 456.33587
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150.0000 -149.19457 -146.29885 2.89572 1.85480 -145.93968 417.54817
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155.0000 -149.27222 -145.99833 3.27389 1.84431 -146.09873 414.27471
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160.0000 -149.10716 -145.57011 3.53705 1.87230 -145.67457 432.85394
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165.0000 -149.02722 -145.66291 3.36431 1.88945 -145.41453 447.58287
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170.0000 -149.60634 -145.75015 3.85619 1.86245 -145.82372 426.91832
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175.0000 -149.27810 -145.32005 3.95805 1.87881 -145.57581 437.02791
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180.0000 -149.56946 -146.40974 3.15973 1.84527 -146.08423 411.43020
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185.0000 -149.33526 -146.27386 3.06141 1.83261 -146.27599 398.22003
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190.0000 -149.09014 -146.09752 2.99263 1.85135 -145.99202 413.78629
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195.0000 -149.27385 -146.14690 3.12695 1.84888 -146.02937 416.18622
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200.0000 -148.93714 -146.25218 2.68496 1.80356 -146.71634 376.36966
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205.0000 -149.45775 -146.30424 3.15351 1.84210 -146.13225 409.31504
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210.0000 -149.01608 -146.25929 2.75678 1.83218 -146.28256 401.49964
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215.0000 -149.56725 -146.35380 3.21344 1.82839 -146.33999 396.60019
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220.0000 -149.60204 -146.70297 2.89907 1.82298 -146.42194 394.67074
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225.0000 -149.20888 -146.38884 2.82003 1.82317 -146.41904 389.86174
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230.0000 -149.33870 -146.37818 2.96052 1.82121 -146.44880 390.46536
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235.0000 -148.88295 -145.28652 3.59643 1.86542 -145.77871 431.42271
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240.0000 -148.44361 -145.63669 2.80692 1.88842 -145.43019 453.79909
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245.0000 -148.77038 -146.07106 2.69931 1.85710 -145.90481 417.24596
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250.0000 -149.01644 -146.31832 2.69812 1.85886 -145.87822 401.17645
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MELTING PROCESS: loop number 2 T-loop= 507.00000000000000
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main_MD> interactions number 2 at Temperature= 507.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.29563 1.93619 5.02911
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force_rgl> df(natom) 1.83040 0.53033 -0.83461
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255.0000 -148.83402 -145.24837 3.58565 1.85822 -145.88783 428.73368
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260.0000 -148.89823 -144.73612 4.16211 1.92493 -144.87693 468.73748
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265.0000 -148.57239 -144.52428 4.04811 1.93744 -144.68726 473.81381
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270.0000 -147.65887 -143.99514 3.66373 1.97213 -144.16150 517.20209
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275.0000 -147.88301 -143.81257 4.07045 2.00636 -143.64272 548.16002
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280.0000 -148.25735 -144.10109 4.15626 2.01248 -143.55004 556.96800
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285.0000 -148.93335 -145.70577 3.22758 1.88116 -145.54015 447.07218
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290.0000 -149.13313 -145.39855 3.73458 1.91195 -145.07363 465.72415
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295.0000 -148.54738 -144.83948 3.70790 1.88516 -145.47964 445.76594
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300.0000 -147.86599 -144.71032 3.15567 1.91694 -144.99790 475.52878
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305.0000 -148.12262 -144.18936 3.93326 1.94502 -144.57236 499.44692
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310.0000 -148.18374 -144.07179 4.11195 1.97315 -144.14608 533.54462
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315.0000 -147.74659 -144.08267 3.66392 1.93870 -144.66816 496.02026
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320.0000 -147.51409 -143.96112 3.55297 1.98338 -143.99110 527.92115
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325.0000 -147.91232 -143.59962 4.31270 1.97610 -144.10135 527.23953
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330.0000 -148.38019 -143.59949 4.78070 2.01481 -143.51467 563.63004
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335.0000 -148.87437 -145.23830 3.63607 1.94013 -144.64658 491.14108
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340.0000 -148.23505 -144.84722 3.38783 1.89859 -145.27608 458.04232
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345.0000 -147.67296 -144.15188 3.52108 1.94500 -144.57263 484.84354
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350.0000 -148.29652 -143.84214 4.45438 1.96317 -144.29738 512.26610
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355.0000 -148.38793 -144.04404 4.34389 1.99672 -143.78889 545.80276
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360.0000 -147.37194 -143.49967 3.87228 2.00826 -143.61403 529.10410
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365.0000 -147.56013 -143.52136 4.03877 2.00231 -143.70409 525.36915
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370.0000 -146.99274 -143.08731 3.90543 2.01772 -143.47064 534.43619
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375.0000 -147.94439 -144.03225 3.91214 1.99372 -143.83435 492.51646
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380.0000 -147.16311 -143.23178 3.93133 2.01604 -143.49609 510.94812
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385.0000 -147.07542 -143.49134 3.58409 2.01368 -143.53188 507.22951
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390.0000 -147.01949 -143.15525 3.86424 2.06073 -142.81877 542.37025
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395.0000 -146.66215 -143.30844 3.35371 2.04238 -143.09681 514.28608
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400.0000 -146.86740 -143.03800 3.82941 2.05109 -142.96480 522.22140
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405.0000 -146.86806 -142.34662 4.52145 2.09082 -142.36269 528.44576
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410.0000 -146.47595 -143.13926 3.33669 2.08280 -142.48430 544.72328
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415.0000 -146.62244 -142.93622 3.68622 2.03719 -143.17552 502.50491
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420.0000 -146.63992 -142.59422 4.04570 2.04230 -143.09811 505.60465
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425.0000 -148.07066 -144.24139 3.82927 2.02797 -143.31532 496.78943
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430.0000 -147.32976 -143.45372 3.87604 2.00311 -143.69208 470.19493
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435.0000 -147.48325 -143.73998 3.74328 1.98783 -143.92357 487.56439
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440.0000 -146.73414 -142.88377 3.85038 2.03333 -143.23402 513.18379
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445.0000 -146.45566 -142.44627 4.00938 2.06477 -142.75750 553.48952
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450.0000 -147.90151 -143.24512 4.65639 2.03841 -143.15699 531.01231
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455.0000 -147.11959 -143.99549 3.12410 1.99873 -143.75841 499.71824
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460.0000 -147.38614 -142.67045 4.71569 2.01258 -143.54849 506.93609
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465.0000 -146.40290 -142.29902 4.10388 2.06218 -142.79683 527.39949
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470.0000 -146.64058 -143.26725 3.37334 2.06572 -142.74315 528.60896
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475.0000 -147.44850 -143.55341 3.89510 2.01130 -143.56797 491.20404
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480.0000 -146.88836 -142.40604 4.48231 2.08547 -142.44377 554.40987
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485.0000 -146.71713 -142.29057 4.42656 2.08829 -142.40105 548.45767
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490.0000 -147.56914 -144.00805 3.56109 2.02498 -143.36059 502.61775
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495.0000 -147.79056 -143.95039 3.84017 1.97931 -144.05265 448.91330
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500.0000 -147.39788 -143.87924 3.51864 2.00281 -143.69656 472.65277
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MELTING PROCESS: loop number 3 T-loop= 607.00000000000000
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main_MD> interactions number 3 at Temperature= 607.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.53215 1.54041 -1.39372
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force_rgl> df(natom) -1.22693 0.73779 -3.24064
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505.0000 -146.84898 -142.08341 4.76557 2.05639 -142.88447 523.66102
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510.0000 -145.69016 -140.92836 4.76180 2.11970 -141.92511 573.36042
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515.0000 -145.69431 -141.62374 4.07057 2.19037 -140.85395 617.09415
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520.0000 -143.83398 -139.64310 4.19088 2.21877 -140.42364 616.28744
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525.0000 -144.91818 -140.22589 4.69229 2.27174 -139.62082 663.39580
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530.0000 -144.26935 -139.12034 5.14901 2.27376 -139.59023 659.90283
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535.0000 -145.36573 -140.60863 4.75710 2.29243 -139.30719 695.94001
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540.0000 -145.36962 -141.13831 4.23131 2.15364 -141.41068 582.38663
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545.0000 -145.70291 -139.96035 5.74256 2.19467 -140.78883 611.31108
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550.0000 -145.84475 -140.98157 4.86317 2.22724 -140.29523 635.38787
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555.0000 -145.42749 -140.16542 5.26207 2.18932 -140.86986 608.52969
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560.0000 -145.23860 -140.16746 5.07114 2.22419 -140.34152 643.33024
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565.0000 -147.00895 -140.96520 6.04375 2.20136 -140.68752 676.85454
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570.0000 -146.03544 -141.14841 4.88702 2.15919 -141.32652 609.10181
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575.0000 -145.29034 -140.54985 4.74049 2.20477 -140.63571 638.39576
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580.0000 -145.58786 -140.94195 4.64591 2.18513 -140.93339 619.50711
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585.0000 -145.39696 -141.06247 4.33449 2.15822 -141.34127 593.00658
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590.0000 -144.63742 -139.63949 4.99793 2.23538 -140.17191 647.91231
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595.0000 -144.99095 -140.69845 4.29250 2.25388 -139.89153 651.99691
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600.0000 -145.57643 -141.39320 4.18323 2.13750 -141.65525 579.95204
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605.0000 -146.53728 -142.25355 4.28373 2.09938 -142.23307 554.04919
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610.0000 -146.95642 -141.79361 5.16282 2.08706 -142.41980 540.87576
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615.0000 -146.35506 -141.47183 4.88323 2.13929 -141.62817 586.47644
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620.0000 -145.14501 -140.52220 4.62281 2.18273 -140.96981 621.05148
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625.0000 -145.64727 -140.77746 4.86981 2.18196 -140.98141 601.78035
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630.0000 -145.25259 -140.74929 4.50330 2.21258 -140.51744 641.25451
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635.0000 -145.07780 -140.36952 4.70828 2.19799 -140.73847 630.55954
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640.0000 -145.76668 -141.68504 4.08163 2.16694 -141.20915 608.10108
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645.0000 -145.18450 -140.64250 4.54200 2.15716 -141.35727 575.08615
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650.0000 -146.10599 -140.99015 5.11584 2.21072 -140.54557 632.12127
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655.0000 -146.47699 -141.38170 5.09529 2.14759 -141.50236 582.92111
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660.0000 -144.82273 -141.11123 3.71150 2.15845 -141.33781 603.23023
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665.0000 -145.36366 -141.29940 4.06426 2.13268 -141.72838 551.06051
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670.0000 -146.30823 -140.94883 5.35941 2.16801 -141.19296 595.45494
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675.0000 -146.34403 -141.91349 4.43053 2.20550 -140.62474 635.04060
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680.0000 -145.93415 -142.42910 3.50505 2.10771 -142.10672 554.06033
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685.0000 -145.91185 -141.83469 4.07716 2.12985 -141.77130 580.70395
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690.0000 -145.54111 -141.66134 3.87978 2.13943 -141.62608 547.75424
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695.0000 -145.04634 -140.50433 4.54202 2.16062 -141.30483 564.72659
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700.0000 -145.06067 -140.16782 4.89285 2.22242 -140.36829 625.24498
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705.0000 -145.34712 -141.73089 3.61623 2.16975 -141.16648 574.78434
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710.0000 -144.81686 -140.71904 4.09782 2.17836 -141.03610 607.97473
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715.0000 -145.55459 -140.28616 5.26843 2.18974 -140.86362 614.68882
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720.0000 -145.60659 -141.40606 4.20053 2.19328 -140.80990 629.67551
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725.0000 -145.73314 -139.84081 5.89233 2.19252 -140.82145 636.34843
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730.0000 -144.57706 -138.90303 5.67403 2.29689 -139.23973 696.32152
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735.0000 -145.87152 -140.53428 5.33724 2.25739 -139.83827 652.42430
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740.0000 -145.53599 -139.97531 5.56068 2.23111 -140.23657 641.56803
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745.0000 -146.66198 -141.73216 4.92982 2.16181 -141.28679 590.43994
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750.0000 -146.11332 -141.00218 5.11114 2.14838 -141.49039 580.94440
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MELTING PROCESS: loop number 4 T-loop= 707.00000000000000
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main_MD> interactions number 4 at Temperature= 707.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.99339 -4.08119 0.72148
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force_rgl> df(natom) 0.37256 2.04009 0.45098
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755.0000 -144.71626 -139.58184 5.13441 2.20185 -140.67996 661.43395
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760.0000 -144.53210 -139.23485 5.29726 2.28002 -139.49528 664.43424
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765.0000 -145.03942 -140.12408 4.91534 2.27712 -139.53927 672.93641
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770.0000 -144.10167 -139.51290 4.58876 2.23922 -140.11372 647.32560
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775.0000 -145.64184 -139.62433 6.01751 2.24855 -139.97228 666.67780
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780.0000 -144.89518 -139.21069 5.68449 2.29211 -139.31204 693.91384
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785.0000 -143.95116 -138.87640 5.07476 2.30369 -139.13658 693.41550
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790.0000 -144.04974 -139.24008 4.80966 2.31303 -138.99498 676.39666
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795.0000 -143.91838 -137.73062 6.18776 2.35585 -138.34608 730.00282
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800.0000 -145.00197 -139.55247 5.44951 2.29592 -139.25439 697.60256
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805.0000 -144.01740 -138.40069 5.61671 2.31915 -138.90223 725.88540
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810.0000 -144.91031 -139.44452 5.46579 2.31647 -138.94291 728.91132
|
|
815.0000 -144.41371 -140.02278 4.39093 2.21897 -140.42052 640.72231
|
|
820.0000 -145.21678 -140.52897 4.68781 2.23574 -140.16635 661.00154
|
|
825.0000 -145.10139 -140.42098 4.68041 2.22663 -140.30445 644.01958
|
|
830.0000 -145.37844 -140.02512 5.35331 2.23058 -140.24459 671.77262
|
|
835.0000 -144.30643 -138.26445 6.04198 2.30401 -139.13178 676.65183
|
|
840.0000 -144.11873 -137.73195 6.38678 2.35761 -138.31949 725.71252
|
|
845.0000 -144.32756 -139.92443 4.40313 2.32447 -138.82175 708.59632
|
|
850.0000 -145.18218 -140.64786 4.53433 2.21644 -140.45888 634.78823
|
|
855.0000 -144.42550 -138.86697 5.55853 2.26208 -139.76720 652.21971
|
|
860.0000 -145.91282 -140.04250 5.87032 2.26634 -139.70265 663.96021
|
|
865.0000 -143.45083 -138.64297 4.80786 2.29009 -139.34271 705.11864
|
|
870.0000 -144.19954 -138.31404 5.88550 2.36507 -138.20630 723.25355
|
|
875.0000 -143.56385 -138.18453 5.37932 2.32869 -138.75775 703.62439
|
|
880.0000 -145.14599 -139.36959 5.77640 2.29324 -139.29495 686.76696
|
|
885.0000 -143.62474 -139.46937 4.15537 2.26276 -139.75687 653.30321
|
|
890.0000 -144.21223 -138.79594 5.41629 2.31125 -139.02208 669.87039
|
|
895.0000 -145.47125 -140.08578 5.38548 2.27848 -139.51864 679.32732
|
|
900.0000 -146.60295 -141.86214 4.74081 2.14454 -141.54866 579.80837
|
|
905.0000 -144.12676 -139.54281 4.58395 2.19424 -140.79534 627.35396
|
|
910.0000 -145.44260 -140.67248 4.77012 2.22627 -140.30996 633.01313
|
|
915.0000 -145.23613 -139.47444 5.76168 2.26106 -139.78271 671.84604
|
|
920.0000 -144.31727 -138.97163 5.34564 2.27269 -139.60646 700.47435
|
|
925.0000 -144.66992 -139.25592 5.41400 2.31651 -138.94227 721.73467
|
|
930.0000 -144.33342 -138.89014 5.44328 2.32337 -138.83835 723.47897
|
|
935.0000 -144.40909 -139.13905 5.27004 2.26586 -139.70994 680.68828
|
|
940.0000 -144.26633 -138.68760 5.57873 2.34101 -138.57097 728.62264
|
|
945.0000 -145.49921 -138.26870 7.23051 2.30790 -139.07280 707.65470
|
|
950.0000 -144.04032 -138.47480 5.56552 2.33959 -138.59246 699.98314
|
|
955.0000 -143.40318 -138.22536 5.17782 2.34554 -138.50232 711.25710
|
|
960.0000 -144.07565 -138.81281 5.26283 2.35458 -138.36540 737.42520
|
|
965.0000 -144.72605 -139.14620 5.57985 2.34730 -138.47571 707.94286
|
|
970.0000 -144.23870 -139.53813 4.70058 2.29380 -139.28654 703.28977
|
|
975.0000 -145.07663 -141.08509 3.99155 2.21398 -140.49619 652.51557
|
|
980.0000 -145.95045 -140.41362 5.53683 2.17073 -141.15171 616.11861
|
|
985.0000 -145.71990 -141.15150 4.56841 2.19270 -140.81864 636.12938
|
|
990.0000 -145.62086 -139.81352 5.80734 2.23373 -140.19686 675.20037
|
|
995.0000 -144.68694 -139.09740 5.58955 2.27939 -139.50495 671.43393
|
|
1000.0000 -144.33693 -138.12566 6.21127 2.35399 -138.37430 739.89753
|
|
MELTING PROCESS: loop number 5 T-loop= 807.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 807.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.17978 -0.24140 4.07372
|
|
force_rgl> df(natom) -1.45007 -0.31809 0.89581
|
|
1005.0000 -142.11601 -135.81079 6.30522 2.40402 -137.61601 756.37681
|
|
1010.0000 -141.60096 -134.98048 6.62048 2.55496 -135.32844 872.11042
|
|
1015.0000 -141.94418 -135.58249 6.36169 2.55678 -135.30097 841.01411
|
|
1020.0000 -142.61119 -134.90158 7.70962 2.59178 -134.77045 900.12793
|
|
1025.0000 -143.12102 -135.80708 7.31395 2.56216 -135.21934 868.33383
|
|
1030.0000 -144.08522 -138.21151 5.87370 2.44803 -136.94900 799.63437
|
|
1035.0000 -142.51482 -137.08265 5.43217 2.38345 -137.92785 744.40304
|
|
1040.0000 -142.44168 -135.87536 6.56633 2.46076 -136.75608 805.57288
|
|
1045.0000 -141.33755 -135.80294 5.53461 2.49838 -136.18595 847.54872
|
|
1050.0000 -143.22827 -136.37506 6.85322 2.52653 -135.75939 851.47089
|
|
1055.0000 -142.75038 -134.71179 8.03859 2.54688 -135.45098 876.76185
|
|
1060.0000 -142.15302 -135.42488 6.72813 2.55273 -135.36237 888.95811
|
|
1065.0000 -142.76362 -136.34849 6.41513 2.53814 -135.58345 865.56530
|
|
1070.0000 -142.79701 -137.65765 5.13935 2.41806 -137.40333 762.06636
|
|
1075.0000 -143.24627 -138.81144 4.43482 2.39697 -137.72284 746.51840
|
|
1080.0000 -142.63811 -136.74819 5.88992 2.40965 -137.53068 765.20663
|
|
1085.0000 -141.64226 -135.99180 5.65046 2.54464 -135.48489 854.68879
|
|
1090.0000 -141.66573 -135.91310 5.75263 2.50636 -136.06499 801.28586
|
|
1095.0000 -141.90734 -135.75957 6.14778 2.52076 -135.84678 833.68867
|
|
1100.0000 -142.21283 -136.32407 5.88877 2.48538 -136.38296 796.30197
|
|
1105.0000 -142.71800 -136.34696 6.37103 2.48260 -136.42517 821.30658
|
|
1110.0000 -142.65378 -136.73401 5.91977 2.44427 -137.00609 774.40062
|
|
1115.0000 -144.34033 -137.24383 7.09650 2.46294 -136.72314 819.36213
|
|
1120.0000 -143.20034 -136.92544 6.27490 2.50370 -136.10534 858.71067
|
|
1125.0000 -143.97933 -137.08842 6.89091 2.45584 -136.83077 795.22238
|
|
1130.0000 -141.98144 -135.38335 6.59809 2.47449 -136.54809 783.34286
|
|
1135.0000 -142.37222 -136.11439 6.25783 2.46353 -136.71413 796.79260
|
|
1140.0000 -141.48586 -135.45118 6.03468 2.48764 -136.34881 834.09218
|
|
1145.0000 -144.41744 -137.99091 6.42653 2.52090 -135.84471 860.16962
|
|
1150.0000 -143.50937 -137.41875 6.09062 2.38670 -137.87852 728.66476
|
|
1155.0000 -142.50429 -135.79824 6.70605 2.47034 -136.61093 803.02052
|
|
1160.0000 -142.09454 -135.31544 6.77910 2.53146 -135.68458 847.27062
|
|
1165.0000 -142.93987 -136.11455 6.82532 2.52325 -135.80904 870.40954
|
|
1170.0000 -142.91967 -136.18983 6.72984 2.50838 -136.03450 858.19817
|
|
1175.0000 -141.81707 -135.62671 6.19036 2.47933 -136.47476 813.89816
|
|
1180.0000 -142.70822 -136.81606 5.89216 2.45694 -136.81400 796.17840
|
|
1185.0000 -142.71454 -136.62218 6.09236 2.48660 -136.36448 835.22747
|
|
1190.0000 -142.29541 -136.15086 6.14455 2.47202 -136.58549 788.83411
|
|
1195.0000 -142.79682 -136.92921 5.86762 2.48226 -136.43035 783.79909
|
|
1200.0000 -143.39298 -136.44726 6.94572 2.39724 -137.71886 753.60161
|
|
1205.0000 -143.33066 -137.49756 5.83310 2.45963 -136.77324 802.38557
|
|
1210.0000 -143.52432 -137.91291 5.61141 2.40901 -137.54037 775.02190
|
|
1215.0000 -141.70118 -135.76040 5.94078 2.45880 -136.78589 808.39431
|
|
1220.0000 -142.50273 -136.01671 6.48602 2.50900 -136.02502 857.61264
|
|
1225.0000 -142.24410 -136.10639 6.13771 2.50121 -136.14310 821.00132
|
|
1230.0000 -142.18555 -135.48142 6.70413 2.49816 -136.18940 820.04093
|
|
1235.0000 -142.53831 -136.46081 6.07750 2.49911 -136.17496 801.01165
|
|
1240.0000 -142.28348 -135.62981 6.65367 2.45576 -136.83193 805.77253
|
|
1245.0000 -141.29042 -135.78832 5.50210 2.51222 -135.97623 830.33886
|
|
1250.0000 -141.81623 -136.07656 5.73967 2.54985 -135.40597 829.08458
|
|
MELTING PROCESS: loop number 6 T-loop= 907.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 907.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.00019 -3.82281 -1.96126
|
|
force_rgl> df(natom) -0.06222 -1.62608 0.04977
|
|
1255.0000 -141.89647 -133.92191 7.97455 2.60383 -134.58784 910.93451
|
|
1260.0000 -142.26958 -135.72804 6.54155 2.59276 -134.75568 876.18291
|
|
1265.0000 -141.91492 -135.11527 6.79965 2.52102 -135.84284 853.02575
|
|
1270.0000 -141.05420 -134.68509 6.36911 2.56120 -135.23391 894.30537
|
|
1275.0000 -141.73994 -134.76863 6.97131 2.55078 -135.39187 897.16280
|
|
1280.0000 -141.37274 -134.84479 6.52796 2.67811 -133.46208 963.93190
|
|
1285.0000 -140.85663 -132.57952 8.27712 2.69254 -133.24342 965.45292
|
|
1290.0000 -139.91661 -133.45594 6.46067 2.77407 -132.00778 986.77338
|
|
1295.0000 -142.16446 -134.95317 7.21129 2.65865 -133.75702 919.97170
|
|
1300.0000 -141.56204 -134.93606 6.62598 2.61347 -134.44181 909.00649
|
|
1305.0000 -142.25031 -134.84081 7.40951 2.54337 -135.50414 875.56477
|
|
1310.0000 -140.97671 -135.94793 5.02878 2.50965 -136.01519 842.27666
|
|
1315.0000 -142.45513 -134.85088 7.60425 2.58299 -134.90370 913.54414
|
|
1320.0000 -139.97302 -133.01150 6.96152 2.66689 -133.63219 931.81846
|
|
1325.0000 -141.18960 -134.69029 6.49932 2.67543 -133.50278 937.05266
|
|
1330.0000 -140.12689 -133.83621 6.29068 2.64649 -133.94129 900.43772
|
|
1335.0000 -141.98083 -135.24100 6.73983 2.61411 -134.43205 925.30442
|
|
1340.0000 -140.87515 -134.81612 6.05903 2.56308 -135.20544 880.13073
|
|
1345.0000 -141.65273 -134.69471 6.95802 2.61194 -134.46490 869.38314
|
|
1350.0000 -140.96707 -134.60724 6.35983 2.62014 -134.34068 913.04174
|
|
1355.0000 -141.21114 -134.15689 7.05426 2.62559 -134.25806 931.54080
|
|
1360.0000 -143.35420 -135.94382 7.41039 2.52406 -135.79681 887.43432
|
|
1365.0000 -141.24538 -134.46510 6.78027 2.54986 -135.40579 864.16804
|
|
1370.0000 -142.76534 -135.37218 7.39316 2.60862 -134.51533 877.51333
|
|
1375.0000 -143.40179 -134.32690 9.07489 2.58565 -134.86335 888.22265
|
|
1380.0000 -141.66291 -135.05334 6.60956 2.54967 -135.40872 847.32268
|
|
1385.0000 -142.35518 -135.03971 7.31547 2.56618 -135.15848 900.23626
|
|
1390.0000 -140.37839 -133.00506 7.37333 2.63804 -134.06942 915.48733
|
|
1395.0000 -141.58579 -135.62528 5.96051 2.64618 -133.94602 950.03728
|
|
1400.0000 -143.79516 -136.67093 7.12423 2.49501 -136.23709 827.59335
|
|
1405.0000 -142.71897 -136.23441 6.48457 2.47681 -136.51287 814.96686
|
|
1410.0000 -141.27658 -135.13026 6.14632 2.50326 -136.11209 821.94104
|
|
1415.0000 -141.55899 -134.32019 7.23880 2.59603 -134.70606 875.47918
|
|
1420.0000 -142.04649 -137.03985 5.00664 2.53352 -135.65339 866.41268
|
|
1425.0000 -142.93571 -135.90428 7.03143 2.50289 -136.11771 825.76302
|
|
1430.0000 -141.85728 -135.46603 6.39124 2.58162 -134.92451 881.69659
|
|
1435.0000 -140.39457 -133.89319 6.50138 2.58097 -134.93433 905.02171
|
|
1440.0000 -141.06090 -133.74275 7.31815 2.64098 -134.02490 969.07962
|
|
1445.0000 -141.55907 -134.42226 7.13681 2.60098 -134.63105 889.42782
|
|
1450.0000 -141.94170 -135.21796 6.72374 2.61894 -134.35882 923.21961
|
|
1455.0000 -141.80055 -135.40488 6.39567 2.56495 -135.17709 865.96219
|
|
1460.0000 -138.74027 -132.35867 6.38160 2.61240 -134.45794 866.42240
|
|
1465.0000 -138.87965 -132.26495 6.61470 2.73167 -132.65036 962.73941
|
|
1470.0000 -140.05421 -132.45100 7.60321 2.74634 -132.42799 994.20706
|
|
1475.0000 -140.13758 -133.59495 6.54263 2.68568 -133.34733 960.48333
|
|
1480.0000 -140.47556 -133.60809 6.86748 2.63363 -134.13618 903.96747
|
|
1485.0000 -140.54366 -134.86524 5.67842 2.59734 -134.68618 903.85879
|
|
1490.0000 -140.88775 -134.34076 6.54699 2.62060 -134.33376 894.70931
|
|
1495.0000 -141.95381 -135.32666 6.62715 2.60381 -134.58810 880.10386
|
|
1500.0000 -142.41766 -135.47736 6.94030 2.54534 -135.47436 873.37711
|
|
MELTING PROCESS: loop number 7 T-loop= 1007.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1007.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.04034 -0.92263 0.52681
|
|
force_rgl> df(natom) -0.19913 -7.49305 -0.86972
|
|
1505.0000 -141.81150 -135.65976 6.15174 2.55101 -135.38842 859.55355
|
|
1510.0000 -140.11900 -133.20279 6.91621 2.59368 -134.74162 893.61576
|
|
1515.0000 -141.05153 -132.75843 8.29310 2.69981 -133.13320 974.29960
|
|
1520.0000 -141.10173 -132.33045 8.77127 2.72880 -132.69395 987.87836
|
|
1525.0000 -138.15953 -129.38376 8.77577 2.86862 -130.57481 1133.50461
|
|
1530.0000 -138.50085 -131.27005 7.23079 2.88790 -130.28261 1061.27409
|
|
1535.0000 -139.44834 -131.99460 7.45375 2.70365 -133.07504 985.23478
|
|
1540.0000 -141.32471 -134.27100 7.05372 2.74312 -132.47691 983.79438
|
|
1545.0000 -140.87043 -132.78338 8.08705 2.67200 -133.55466 971.61801
|
|
1550.0000 -140.52175 -132.21420 8.30755 2.84133 -130.98839 1091.64096
|
|
1555.0000 -139.59758 -131.46923 8.12834 2.74897 -132.38826 1014.44455
|
|
1560.0000 -138.08822 -130.60296 7.48526 2.85820 -130.73271 1068.91738
|
|
1565.0000 -137.55383 -129.26007 8.29376 2.88212 -130.37026 1119.24428
|
|
1570.0000 -137.61347 -129.07093 8.54254 2.95101 -129.32621 1145.82191
|
|
1575.0000 -140.30967 -131.53491 8.77475 2.92915 -129.65757 1169.09779
|
|
1580.0000 -139.86908 -133.99718 5.87190 2.71676 -132.87633 1012.90276
|
|
1585.0000 -140.92852 -132.97855 7.94997 2.73592 -132.58597 1007.88618
|
|
1590.0000 -139.83653 -133.42429 6.41224 2.70643 -133.03294 983.45231
|
|
1595.0000 -140.56546 -133.67238 6.89308 2.68945 -133.29020 968.08412
|
|
1600.0000 -141.11823 -134.36230 6.75594 2.67094 -133.57083 958.05998
|
|
1605.0000 -140.12159 -132.17025 7.95134 2.74337 -132.47308 1009.30794
|
|
1610.0000 -139.71403 -131.49169 8.22235 2.72731 -132.71644 1002.95025
|
|
1615.0000 -140.18182 -132.60654 7.57528 2.75168 -132.34713 1032.56886
|
|
1620.0000 -141.66622 -133.86138 7.80485 2.71142 -132.95732 1002.55938
|
|
1625.0000 -140.25263 -131.54748 8.70515 2.72300 -132.78177 986.02616
|
|
1630.0000 -137.66228 -129.49642 8.16586 2.88400 -130.34176 1113.98474
|
|
1635.0000 -140.62997 -132.86714 7.76284 2.85651 -130.75845 1089.46893
|
|
1640.0000 -140.90032 -133.31386 7.58646 2.71297 -132.93379 991.82503
|
|
1645.0000 -140.81837 -133.49095 7.32742 2.63642 -134.09399 921.61301
|
|
1650.0000 -141.58981 -134.55023 7.03959 2.65708 -133.78086 956.05254
|
|
1655.0000 -139.76581 -131.69608 8.06973 2.66899 -133.60026 936.37151
|
|
1660.0000 -141.52458 -132.91557 8.60901 2.75521 -132.29359 1019.70919
|
|
1665.0000 -140.04977 -133.40069 6.64908 2.77607 -131.97753 1009.15036
|
|
1670.0000 -140.06891 -131.71102 8.35789 2.76151 -132.19810 993.09837
|
|
1675.0000 -140.48425 -133.08935 7.39490 2.72565 -132.74158 996.83082
|
|
1680.0000 -140.62576 -132.38434 8.24143 2.71879 -132.84566 980.56255
|
|
1685.0000 -140.93938 -133.16681 7.77257 2.77807 -131.94714 1008.31553
|
|
1690.0000 -139.35684 -131.15348 8.20336 2.69089 -133.26844 964.05701
|
|
1695.0000 -140.92536 -133.64404 7.28132 2.71950 -132.83490 975.62283
|
|
1700.0000 -140.95301 -132.75176 8.20124 2.69158 -133.25793 986.61889
|
|
1705.0000 -140.50456 -132.35932 8.14525 2.68025 -133.42964 957.64431
|
|
1710.0000 -140.64184 -133.73608 6.90576 2.68077 -133.42177 959.47114
|
|
1715.0000 -140.87836 -133.29966 7.57871 2.68153 -133.41023 968.84710
|
|
1720.0000 -139.84448 -132.99347 6.85101 2.65543 -133.80585 967.48642
|
|
1725.0000 -140.13995 -132.33230 7.80765 2.75542 -132.29052 987.49226
|
|
1730.0000 -139.57382 -130.64508 8.92874 2.75081 -132.36029 1014.65107
|
|
1735.0000 -139.97625 -131.51768 8.45857 2.77427 -132.00480 1023.61856
|
|
1740.0000 -139.61704 -131.63022 7.98683 2.75775 -132.25518 1021.50741
|
|
1745.0000 -140.48646 -132.81105 7.67541 2.81891 -131.32825 1097.31484
|
|
1750.0000 -138.56508 -131.74541 6.81967 2.77903 -131.93267 1044.05935
|
|
MELTING PROCESS: loop number 8 T-loop= 1107.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1107.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.50891 -0.34254 -2.43674
|
|
force_rgl> df(natom) -3.82240 1.08629 1.61489
|
|
1755.0000 -140.70770 -132.63170 8.07600 2.71032 -132.97401 968.84297
|
|
1760.0000 -139.96786 -129.83575 10.13210 2.88552 -130.31879 1121.29516
|
|
1765.0000 -137.62731 -129.43633 8.19099 2.99579 -128.64754 1213.87656
|
|
1770.0000 -139.06193 -130.12396 8.93797 2.90377 -130.04212 1121.27292
|
|
1775.0000 -139.64788 -132.08736 7.56052 2.85322 -130.80824 1107.43025
|
|
1780.0000 -138.37702 -131.02897 7.34805 2.76686 -132.11709 1042.94218
|
|
1785.0000 -139.82757 -131.25910 8.56847 2.82576 -131.22440 1065.50249
|
|
1790.0000 -139.43348 -131.20573 8.22775 2.83726 -131.05014 1097.24707
|
|
1795.0000 -140.33870 -132.40495 7.93375 2.82506 -131.23507 1064.70884
|
|
1800.0000 -138.78894 -129.61953 9.16940 2.84980 -130.86015 1072.59749
|
|
1805.0000 -138.58715 -129.22382 9.36333 2.99707 -128.62815 1174.08544
|
|
1810.0000 -139.64360 -130.77932 8.86428 2.90704 -129.99257 1147.93137
|
|
1815.0000 -139.78145 -131.54937 8.23208 2.82259 -131.27242 1059.20484
|
|
1820.0000 -138.69798 -130.42953 8.26845 2.88430 -130.33717 1104.99520
|
|
1825.0000 -138.05244 -128.35005 9.70238 2.92490 -129.72185 1113.71381
|
|
1830.0000 -138.30851 -130.86566 7.44284 2.91664 -129.84711 1140.05740
|
|
1835.0000 -138.62885 -129.94785 8.68100 2.83996 -131.00918 1102.47827
|
|
1840.0000 -138.71487 -131.19841 7.51646 2.84863 -130.87777 1097.86931
|
|
1845.0000 -140.73047 -131.43115 9.29933 2.83230 -131.12535 1077.22116
|
|
1850.0000 -138.70169 -129.33465 9.36704 2.86046 -130.69857 1097.50872
|
|
1855.0000 -137.78300 -130.28654 7.49646 2.97456 -128.96925 1154.50361
|
|
1860.0000 -140.34295 -132.74320 7.59975 2.77878 -131.93646 1057.79867
|
|
1865.0000 -138.16438 -131.03382 7.13056 2.88959 -130.25708 1091.93013
|
|
1870.0000 -138.53656 -129.55498 8.98158 2.91178 -129.92068 1111.81280
|
|
1875.0000 -139.75311 -132.24621 7.50690 2.88471 -130.33096 1128.62235
|
|
1880.0000 -140.14296 -131.62435 8.51861 2.83978 -131.01198 1104.90777
|
|
1885.0000 -138.57761 -129.91787 8.65974 2.90773 -129.98209 1146.77051
|
|
1890.0000 -138.60803 -129.11892 9.48911 2.94374 -129.43639 1148.23556
|
|
1895.0000 -138.73157 -131.37813 7.35345 2.80588 -131.52577 1049.93162
|
|
1900.0000 -137.25786 -130.60298 6.65488 2.86372 -130.64914 1099.20779
|
|
1905.0000 -137.31460 -127.48369 9.83091 2.95899 -129.20525 1141.35130
|
|
1910.0000 -135.56062 -126.54622 9.01440 3.03518 -128.05059 1208.04575
|
|
1915.0000 -138.54557 -131.52347 7.02210 2.95757 -129.22683 1165.33321
|
|
1920.0000 -138.40016 -130.85122 7.54895 2.77981 -131.92088 1041.54647
|
|
1925.0000 -137.62913 -130.39449 7.23464 2.87490 -130.47966 1066.87074
|
|
1930.0000 -138.22540 -130.13022 8.09518 2.88432 -130.33696 1086.52406
|
|
1935.0000 -138.42229 -130.07381 8.34848 2.88194 -130.37292 1086.34428
|
|
1940.0000 -138.36625 -129.56661 8.79963 2.89644 -130.15318 1109.42871
|
|
1945.0000 -139.62552 -130.51263 9.11289 2.98803 -128.76512 1182.33581
|
|
1950.0000 -139.37233 -130.96638 8.40595 2.81499 -131.38764 1070.67247
|
|
1955.0000 -137.32790 -130.05411 7.27379 2.82488 -131.23774 1033.23574
|
|
1960.0000 -137.87549 -129.03251 8.84298 2.99338 -128.68402 1184.20715
|
|
1965.0000 -138.96195 -130.92929 8.03266 2.93214 -129.61211 1145.42919
|
|
1970.0000 -141.54019 -134.08718 7.45301 2.77889 -131.93468 1022.01998
|
|
1975.0000 -141.24578 -133.31914 7.92664 2.67216 -133.55227 981.29122
|
|
1980.0000 -139.85865 -130.85819 9.00046 2.83422 -131.09621 1077.84022
|
|
1985.0000 -139.66151 -129.07435 10.58716 2.93338 -129.59337 1167.81146
|
|
1990.0000 -139.87554 -131.26099 8.61456 2.89055 -130.24254 1147.76781
|
|
1995.0000 -140.25859 -132.15803 8.10056 2.78534 -131.83704 1007.23123
|
|
2000.0000 -138.20347 -130.94702 7.25645 2.79185 -131.73827 1034.01246
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 1.6662874 [s].
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|
main_MD> Deallocating global variables
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