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_44.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 = 44 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: 44 4400
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main_MD> Size of nv and nvoiz: 44 4400
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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 = 44
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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> 8.7075103303581744E-002 0.12592663151651351 -6.9640866668909757E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32672339841995796 0.31274073731883067 0.32640492694279871 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9355495503022896E-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) 1.74297 0.12973 0.08260
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force_rgl> df(natom) -0.73428 3.03987 -0.09706
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preparo> THERMALIZATION PROCESS AT 323.32873048332652
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -107.08554681668585 2.3336968847786510 -109.41924370146450 3.9533231143349366E-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= 425.00000000000000
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main_MD> interactions number 1 at Temperature= 425.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.32659 1.55705 -0.15372
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force_rgl> df(natom) -0.53549 -0.56570 -0.01914
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5.0000 -109.69759 -107.55942 2.13817 1.81693 -107.15496 395.70781
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10.0000 -109.32845 -107.23409 2.09435 1.78019 -107.61279 363.37796
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15.0000 -109.53574 -107.13296 2.40278 1.80791 -107.26734 400.84424
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20.0000 -109.23184 -106.90026 2.33158 1.84375 -106.82074 419.40090
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25.0000 -109.15216 -106.86444 2.28773 1.82543 -107.04900 416.89405
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30.0000 -109.31500 -106.81177 2.50322 1.82922 -107.00171 429.66721
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35.0000 -109.11314 -106.93869 2.17445 1.81945 -107.12352 424.04188
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40.0000 -109.90625 -107.80363 2.10263 1.78093 -107.60369 372.22530
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45.0000 -109.67897 -106.75075 2.92822 1.80584 -107.29319 394.60184
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50.0000 -109.07028 -106.23767 2.83261 1.85952 -106.62415 445.77225
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55.0000 -109.24367 -106.26154 2.98213 1.88689 -106.28304 457.74125
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60.0000 -109.08689 -106.45717 2.62972 1.87845 -106.38826 456.70062
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65.0000 -108.96467 -106.64742 2.31725 1.86835 -106.51407 462.87682
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70.0000 -109.81443 -106.91468 2.89976 1.85202 -106.71758 443.43046
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75.0000 -108.73800 -105.93195 2.80605 1.85255 -106.71104 450.23444
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80.0000 -108.03337 -105.87917 2.15421 1.93460 -105.68838 505.53118
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85.0000 -109.11036 -106.51056 2.59980 1.88635 -106.28980 412.61745
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90.0000 -109.22984 -106.96038 2.26946 1.83978 -106.87021 406.20913
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95.0000 -109.56191 -107.34122 2.22069 1.83795 -106.89302 421.59897
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100.0000 -109.26915 -107.36131 1.90783 1.78060 -107.60769 370.92381
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105.0000 -109.11902 -106.97500 2.14402 1.82599 -107.04204 414.42137
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110.0000 -109.52331 -107.12953 2.39378 1.82674 -107.03266 402.47146
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115.0000 -108.99731 -106.49735 2.49997 1.84198 -106.84278 433.23328
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120.0000 -109.53686 -106.90963 2.62723 1.85944 -106.62513 445.41168
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125.0000 -110.00305 -107.14419 2.85886 1.84295 -106.83064 428.66113
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130.0000 -109.36507 -107.42015 1.94493 1.82282 -107.08157 392.43633
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135.0000 -108.93613 -106.57194 2.36418 1.84527 -106.80170 418.61858
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140.0000 -108.70995 -106.07075 2.63920 1.89365 -106.19876 450.58503
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145.0000 -108.05481 -105.73927 2.31554 1.91262 -105.96229 454.20782
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150.0000 -109.41783 -106.70594 2.71189 1.89110 -106.23057 434.05329
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155.0000 -109.02510 -106.68142 2.34368 1.84948 -106.74923 437.42531
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160.0000 -109.10334 -106.69621 2.40713 1.84936 -106.75076 435.07811
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165.0000 -109.17300 -106.73673 2.43627 1.85445 -106.68737 453.38180
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170.0000 -109.69691 -107.65517 2.04174 1.79262 -107.45798 385.18726
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175.0000 -109.77151 -107.19562 2.57589 1.78913 -107.50147 375.31735
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180.0000 -109.81258 -106.84932 2.96327 1.83775 -106.89549 422.63203
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185.0000 -109.08247 -106.51701 2.56546 1.85857 -106.63593 442.46071
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190.0000 -109.40651 -106.64836 2.75814 1.84724 -106.77714 431.65738
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195.0000 -108.82806 -106.33676 2.49130 1.86904 -106.50545 459.38715
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200.0000 -108.85519 -106.53356 2.32163 1.85457 -106.68581 422.92145
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205.0000 -108.63377 -106.53846 2.09530 1.86949 -106.49985 446.49330
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210.0000 -109.34350 -107.04524 2.29826 1.85270 -106.70909 424.79506
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215.0000 -109.43301 -107.01992 2.41309 1.81478 -107.18180 400.69172
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220.0000 -109.42705 -106.64033 2.78672 1.82128 -107.10077 393.19180
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225.0000 -108.76320 -106.02465 2.73856 1.85438 -106.68818 420.98398
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230.0000 -109.21724 -106.62294 2.59431 1.88391 -106.32014 446.82903
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235.0000 -108.66683 -106.12711 2.53972 1.87143 -106.47572 432.28417
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240.0000 -109.18928 -107.04535 2.14393 1.87384 -106.44561 433.74827
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245.0000 -109.00525 -106.47298 2.53227 1.84243 -106.83709 397.60127
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250.0000 -108.58557 -105.68702 2.89855 1.91437 -105.94055 447.77930
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MELTING PROCESS: loop number 2 T-loop= 525.00000000000000
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main_MD> interactions number 2 at Temperature= 525.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.65114 -3.80220 -0.98973
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force_rgl> df(natom) -0.07791 0.98010 0.71111
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255.0000 -107.61434 -104.57138 3.04296 1.98483 -105.06241 513.93698
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260.0000 -107.29984 -104.88149 2.41835 2.02121 -104.60888 525.34040
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265.0000 -107.80726 -104.77517 3.03210 1.99532 -104.93156 529.15443
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270.0000 -107.99024 -104.61783 3.37241 2.00306 -104.83513 556.74090
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275.0000 -108.62942 -105.76169 2.86772 1.97491 -105.18593 535.66230
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280.0000 -108.15330 -105.20654 2.94676 1.96836 -105.26767 519.10774
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285.0000 -107.50410 -104.59245 2.91165 1.98549 -105.05410 548.26645
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290.0000 -107.85819 -104.52486 3.33333 2.02629 -104.54562 548.91571
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295.0000 -108.19448 -105.59415 2.60033 1.99138 -104.98066 508.45215
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300.0000 -108.04285 -104.64873 3.39413 1.99819 -104.89580 545.52353
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305.0000 -108.02290 -105.71640 2.30651 1.98106 -105.10939 512.93474
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310.0000 -107.95215 -105.15210 2.80005 1.95265 -105.46345 479.93474
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315.0000 -107.66709 -105.07878 2.58831 1.99495 -104.93616 519.61732
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320.0000 -107.46345 -104.45744 3.00600 1.99121 -104.98287 533.88485
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325.0000 -108.36206 -104.94164 3.42043 2.01047 -104.74284 540.22809
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330.0000 -108.31764 -104.65226 3.66538 2.02172 -104.60252 525.10403
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335.0000 -108.00362 -105.02293 2.98069 1.99463 -104.94018 507.53671
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340.0000 -108.47675 -105.46478 3.01197 1.93768 -105.65001 488.30188
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345.0000 -108.25544 -105.47737 2.77807 1.94700 -105.53387 501.42808
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350.0000 -108.44501 -105.60493 2.84007 1.95323 -105.45622 483.32395
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355.0000 -108.04106 -104.69537 3.34570 1.95687 -105.41078 490.47191
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360.0000 -107.13303 -104.52817 2.60486 2.02531 -104.55785 531.41945
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365.0000 -108.34698 -104.91524 3.43173 2.02318 -104.58438 560.23757
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370.0000 -108.80480 -105.30844 3.49636 1.98714 -105.03358 539.77918
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375.0000 -108.10576 -105.56935 2.53641 1.94872 -105.51239 490.74170
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380.0000 -108.80108 -106.00432 2.79675 1.93568 -105.67491 477.48160
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385.0000 -108.18532 -105.43641 2.74891 1.95965 -105.37621 488.27820
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390.0000 -108.17132 -104.99327 3.17805 1.97953 -105.12840 474.00266
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395.0000 -107.78600 -104.87855 2.90745 1.99382 -104.95024 505.71954
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400.0000 -107.42497 -104.59797 2.82700 2.00286 -104.83761 531.53389
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405.0000 -108.43389 -105.42499 3.00891 1.99272 -104.96406 530.91689
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410.0000 -108.34708 -105.80922 2.53786 1.92089 -105.85926 456.08530
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415.0000 -108.21220 -104.43446 3.77775 1.97358 -105.20256 501.48387
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420.0000 -108.12956 -105.36798 2.76158 2.01204 -104.72318 544.52104
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425.0000 -108.03887 -104.58976 3.44911 1.98468 -105.06419 512.47627
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430.0000 -107.62645 -105.07711 2.54934 2.05027 -104.24669 577.26836
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435.0000 -108.78767 -105.86036 2.92731 1.95050 -105.49020 490.08766
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440.0000 -107.83466 -105.18902 2.64564 1.94633 -105.54220 477.51209
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445.0000 -107.85361 -104.06911 3.78450 2.02926 -104.50864 552.27303
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450.0000 -107.54279 -104.47623 3.06657 2.03862 -104.39193 565.55533
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455.0000 -107.26170 -104.30537 2.95633 2.05680 -104.16542 608.92859
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460.0000 -107.67633 -104.19725 3.47909 2.04895 -104.26325 573.70522
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465.0000 -107.93893 -104.75566 3.18328 2.00811 -104.77218 533.40427
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470.0000 -107.19903 -104.09117 3.10785 2.03241 -104.46932 539.25605
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475.0000 -108.26087 -105.12855 3.13233 2.00033 -104.86921 533.97834
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480.0000 -107.38831 -104.39964 2.98867 2.01237 -104.71910 522.99059
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485.0000 -108.21422 -104.93473 3.27949 2.00415 -104.82160 529.20325
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490.0000 -108.11183 -104.75999 3.35184 1.98497 -105.06064 515.78664
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495.0000 -108.42913 -105.41805 3.01108 2.00715 -104.78411 552.19862
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500.0000 -108.17060 -105.64243 2.52817 1.91510 -105.93141 456.64515
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MELTING PROCESS: loop number 3 T-loop= 625.00000000000000
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main_MD> interactions number 3 at Temperature= 625.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.01818 1.62645 3.27451
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force_rgl> df(natom) -0.13799 1.82670 -0.91474
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505.0000 -107.85939 -104.45234 3.40705 2.02629 -104.54559 560.47703
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510.0000 -108.02335 -104.55532 3.46803 2.03860 -104.39219 585.87106
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515.0000 -107.13942 -103.59366 3.54576 2.08864 -103.76851 620.68396
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520.0000 -106.67394 -103.06748 3.60646 2.15565 -102.93332 658.86878
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525.0000 -106.87627 -102.78115 4.09512 2.15133 -102.98717 671.69672
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530.0000 -106.03340 -102.06213 3.97127 2.18268 -102.59644 692.34010
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535.0000 -106.34106 -101.73072 4.61034 2.23826 -101.90373 726.47147
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540.0000 -106.44256 -102.80502 3.63754 2.19264 -102.47229 718.09572
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545.0000 -106.68167 -103.49816 3.18351 2.10405 -103.57641 610.01750
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550.0000 -106.48046 -102.77174 3.70872 2.13015 -103.25114 614.66795
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555.0000 -107.52048 -103.68867 3.83181 2.13435 -103.19880 626.85511
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560.0000 -106.80377 -103.05673 3.74704 2.13508 -103.18971 644.89471
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565.0000 -106.48017 -103.20919 3.27098 2.16294 -102.84250 648.50670
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570.0000 -107.06516 -104.05071 3.01446 2.12038 -103.37290 612.76979
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575.0000 -106.74781 -103.63414 3.11368 2.10036 -103.62244 580.92867
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580.0000 -107.17522 -103.24816 3.92706 2.15024 -103.00082 619.13020
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585.0000 -107.06481 -103.04273 4.02208 2.16146 -102.86098 698.56943
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590.0000 -106.50211 -103.07911 3.42300 2.11875 -103.39325 627.78089
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595.0000 -106.56593 -103.18315 3.38278 2.12415 -103.32599 623.77738
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600.0000 -106.15978 -103.22318 2.93660 2.12091 -103.36637 636.15350
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605.0000 -107.07731 -103.36385 3.71346 2.17092 -102.74304 660.86484
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610.0000 -107.11832 -102.93043 4.18789 2.11270 -103.46871 634.89094
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615.0000 -106.63090 -102.97465 3.65625 2.12740 -103.28548 632.26040
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620.0000 -106.68901 -102.13187 4.55714 2.15476 -102.94446 649.90771
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625.0000 -106.73917 -102.73232 4.00685 2.19478 -102.44570 682.97706
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630.0000 -106.88129 -102.89667 3.98462 2.13452 -103.19673 625.23739
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635.0000 -106.19622 -102.18449 4.01173 2.15258 -102.97164 666.17150
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640.0000 -105.94095 -102.56823 3.37272 2.20896 -102.26894 711.52570
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645.0000 -106.06976 -102.99383 3.07593 2.15243 -102.97350 654.62332
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650.0000 -107.18251 -103.22009 3.96242 2.16559 -102.80953 677.11814
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655.0000 -106.96096 -103.19603 3.76494 2.11294 -103.46567 641.49211
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660.0000 -106.16640 -102.43551 3.73089 2.15256 -102.97192 670.87312
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665.0000 -106.17688 -101.71218 4.46471 2.23570 -101.93563 723.95495
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670.0000 -105.65572 -102.50951 3.14621 2.22969 -102.01055 680.41751
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675.0000 -106.93045 -102.99327 3.93719 2.19329 -102.46428 660.71973
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680.0000 -106.74091 -102.64715 4.09376 2.18129 -102.61386 676.89022
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685.0000 -106.95023 -102.88923 4.06100 2.19318 -102.46556 712.76794
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690.0000 -106.86231 -102.70476 4.15754 2.17668 -102.67120 664.74170
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695.0000 -106.56384 -103.25893 3.30491 2.14308 -103.09001 632.24856
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700.0000 -107.40417 -104.35487 3.04930 2.07367 -103.95506 576.45496
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705.0000 -107.12706 -103.94871 3.17835 2.04028 -104.37120 568.93993
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710.0000 -107.57167 -103.84093 3.73074 2.05179 -104.22779 580.16423
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715.0000 -107.12653 -104.30242 2.82411 2.05440 -104.19522 583.65408
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720.0000 -107.39885 -104.30785 3.09100 2.05442 -104.19507 560.41820
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725.0000 -106.38397 -102.69649 3.68749 2.09165 -103.73102 570.14425
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730.0000 -107.03542 -103.14743 3.88799 2.15662 -102.92127 645.78557
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735.0000 -106.62267 -102.85899 3.76368 2.11917 -103.38796 616.23067
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740.0000 -106.56799 -103.20695 3.36104 2.13459 -103.19584 644.24865
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745.0000 -107.12015 -103.65501 3.46513 2.14322 -103.08827 657.13628
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750.0000 -107.34407 -103.51347 3.83061 2.12719 -103.28806 639.06660
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MELTING PROCESS: loop number 4 T-loop= 725.00000000000000
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main_MD> interactions number 4 at Temperature= 725.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.46385 -1.14574 3.98747
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force_rgl> df(natom) -1.00591 -2.65145 0.84914
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755.0000 -106.02787 -101.45866 4.56921 2.22547 -102.06317 691.95205
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760.0000 -107.00933 -103.57622 3.43311 2.21644 -102.17570 696.70692
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765.0000 -106.26397 -101.61359 4.65038 2.17212 -102.72811 664.00360
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770.0000 -106.20726 -102.33774 3.86952 2.23864 -101.89898 767.31978
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775.0000 -105.50983 -101.76484 3.74499 2.24677 -101.79766 759.45327
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780.0000 -105.74170 -100.32697 5.41472 2.29716 -101.16972 769.97968
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785.0000 -105.29010 -100.74754 4.54255 2.31004 -101.00909 737.69474
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790.0000 -105.22987 -100.45045 4.77942 2.34850 -100.52986 778.04468
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795.0000 -106.22981 -102.17556 4.05425 2.32057 -100.87785 786.34870
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800.0000 -105.98050 -101.80941 4.17110 2.26518 -101.56829 743.04632
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805.0000 -106.20601 -102.96678 3.23922 2.20761 -102.28570 693.53803
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810.0000 -106.11610 -102.52635 3.58975 2.21123 -102.24064 712.66790
|
|
815.0000 -105.69422 -101.65732 4.03691 2.23895 -101.89515 716.20272
|
|
820.0000 -106.78824 -102.23662 4.55161 2.22997 -102.00708 729.74066
|
|
825.0000 -105.91914 -101.49042 4.42872 2.20116 -102.36616 688.40226
|
|
830.0000 -105.33751 -101.54568 3.79183 2.23748 -101.91353 749.14784
|
|
835.0000 -105.22736 -100.59468 4.63268 2.26409 -101.58183 749.18216
|
|
840.0000 -105.20997 -100.85365 4.35633 2.38009 -100.13613 836.03672
|
|
845.0000 -106.53674 -102.39732 4.13942 2.21982 -102.13355 689.77428
|
|
850.0000 -106.45824 -102.40228 4.05596 2.22754 -102.03734 693.21919
|
|
855.0000 -105.90035 -101.54674 4.35361 2.20091 -102.36921 686.26212
|
|
860.0000 -105.66786 -101.58151 4.08635 2.24971 -101.76108 727.44267
|
|
865.0000 -105.95701 -101.85250 4.10451 2.24215 -101.85522 733.72715
|
|
870.0000 -105.93014 -102.06051 3.86963 2.22488 -102.07051 721.14973
|
|
875.0000 -105.81929 -101.98357 3.83572 2.25853 -101.65116 718.05018
|
|
880.0000 -106.06393 -102.43904 3.62490 2.19201 -102.48018 678.68942
|
|
885.0000 -106.69797 -103.20949 3.48848 2.17679 -102.66992 677.48263
|
|
890.0000 -106.32189 -103.03662 3.28527 2.09845 -103.64629 605.02798
|
|
895.0000 -106.64241 -103.05017 3.59224 2.17967 -102.63402 695.54202
|
|
900.0000 -107.04136 -103.29330 3.74805 2.15112 -102.98976 646.31284
|
|
905.0000 -107.36047 -103.39961 3.96086 2.10651 -103.54576 649.74462
|
|
910.0000 -105.37060 -102.10602 3.26458 2.16317 -102.83961 685.82300
|
|
915.0000 -106.87778 -103.30285 3.57493 2.19609 -102.42929 679.85156
|
|
920.0000 -106.98263 -103.44494 3.53770 2.13464 -103.19520 655.77243
|
|
925.0000 -106.21953 -101.86664 4.35289 2.21522 -102.19087 712.98520
|
|
930.0000 -105.91921 -102.09755 3.82166 2.20412 -102.32920 720.82707
|
|
935.0000 -106.01365 -102.25019 3.76346 2.19451 -102.44900 692.99091
|
|
940.0000 -106.74651 -102.45624 4.29027 2.23392 -101.95791 701.32396
|
|
945.0000 -106.08961 -102.09155 3.99806 2.21800 -102.15631 725.35649
|
|
950.0000 -107.11027 -102.45522 4.65505 2.20425 -102.32764 741.11062
|
|
955.0000 -106.30600 -102.28685 4.01915 2.15481 -102.94380 666.21637
|
|
960.0000 -106.65176 -103.23851 3.41325 2.20135 -102.36379 711.91446
|
|
965.0000 -106.15605 -103.21153 2.94453 2.14779 -103.03127 659.95135
|
|
970.0000 -107.40711 -103.70871 3.69840 2.13667 -103.16992 650.04580
|
|
975.0000 -107.02919 -103.27480 3.75440 2.08963 -103.75614 613.32311
|
|
980.0000 -107.05824 -103.52734 3.53091 2.12474 -103.31863 667.00005
|
|
985.0000 -106.38838 -102.23570 4.15268 2.17984 -102.63182 664.58043
|
|
990.0000 -106.17894 -102.91653 3.26241 2.18096 -102.61795 641.53317
|
|
995.0000 -105.11516 -101.68095 3.43421 2.21091 -102.24460 661.07256
|
|
1000.0000 -106.27546 -102.73676 3.53870 2.21401 -102.20601 721.03233
|
|
MELTING PROCESS: loop number 5 T-loop= 825.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 825.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.70227 1.40286 -0.47450
|
|
force_rgl> df(natom) -2.14172 -0.86106 -0.66943
|
|
1005.0000 -106.10661 -101.74781 4.35880 2.27661 -101.42577 755.23331
|
|
1010.0000 -106.33367 -101.61780 4.71587 2.23599 -101.93207 729.90845
|
|
1015.0000 -104.11560 -100.61677 3.49883 2.31375 -100.96293 785.67937
|
|
1020.0000 -104.87269 -99.85466 5.01804 2.37846 -100.15643 816.12716
|
|
1025.0000 -104.75674 -99.95412 4.80261 2.39820 -99.91036 854.74715
|
|
1030.0000 -104.81606 -100.00036 4.81570 2.37400 -100.21201 813.95132
|
|
1035.0000 -102.16959 -96.98811 5.18148 2.50496 -98.57981 934.66576
|
|
1040.0000 -104.49182 -99.54038 4.95144 2.49420 -98.71391 875.80306
|
|
1045.0000 -105.18103 -99.59863 5.58240 2.46438 -99.08551 910.68375
|
|
1050.0000 -104.86654 -100.43889 4.42766 2.38089 -100.12607 854.55105
|
|
1055.0000 -104.47717 -99.87222 4.60495 2.41057 -99.75615 895.33118
|
|
1060.0000 -105.65878 -101.12471 4.53407 2.33677 -100.67600 791.96728
|
|
1065.0000 -106.35197 -101.19874 5.15324 2.33209 -100.73435 814.62179
|
|
1070.0000 -105.52636 -101.72717 3.79919 2.26669 -101.54949 744.43724
|
|
1075.0000 -105.03621 -99.37363 5.66258 2.33503 -100.69765 787.63152
|
|
1080.0000 -103.19073 -98.00150 5.18924 2.47673 -98.93165 878.91877
|
|
1085.0000 -105.19377 -99.98728 5.20650 2.47802 -98.91558 873.44146
|
|
1090.0000 -104.33259 -99.73750 4.59509 2.39650 -99.93158 826.94817
|
|
1095.0000 -104.10534 -99.18959 4.91575 2.42279 -99.60392 889.07643
|
|
1100.0000 -104.66966 -99.89551 4.77414 2.45530 -99.19868 879.17961
|
|
1105.0000 -102.33585 -98.10368 4.23217 2.42490 -99.57762 853.12500
|
|
1110.0000 -103.68437 -99.22969 4.45468 2.49538 -98.69917 910.13096
|
|
1115.0000 -103.90105 -99.60057 4.30048 2.45611 -99.18858 872.33641
|
|
1120.0000 -104.37308 -100.03282 4.34025 2.43696 -99.42732 883.17094
|
|
1125.0000 -105.82200 -101.81419 4.00781 2.34414 -100.58408 820.78687
|
|
1130.0000 -105.16842 -101.06669 4.10173 2.33686 -100.67483 770.79808
|
|
1135.0000 -105.68848 -100.56773 5.12075 2.34692 -100.54945 771.75283
|
|
1140.0000 -104.05315 -99.51427 4.53888 2.39362 -99.96748 842.53020
|
|
1145.0000 -104.92563 -99.86410 5.06153 2.34712 -100.54702 788.61524
|
|
1150.0000 -106.05071 -100.88610 5.16460 2.35599 -100.43645 826.54712
|
|
1155.0000 -105.60720 -101.18796 4.41924 2.32279 -100.85020 788.49968
|
|
1160.0000 -104.15171 -100.54455 3.60715 2.33467 -100.70217 807.59497
|
|
1165.0000 -104.51917 -100.38561 4.13356 2.39924 -99.89744 856.98592
|
|
1170.0000 -104.50316 -98.97417 5.52898 2.41350 -99.71970 883.93404
|
|
1175.0000 -105.74598 -101.10209 4.64390 2.38452 -100.08088 862.68526
|
|
1180.0000 -105.03752 -99.78668 5.25084 2.33634 -100.68140 782.18754
|
|
1185.0000 -103.64856 -99.42941 4.21915 2.42325 -99.59818 873.85161
|
|
1190.0000 -104.89878 -99.97940 4.91939 2.37871 -100.15332 821.73595
|
|
1195.0000 -105.73141 -101.41058 4.32083 2.28316 -101.34420 738.76749
|
|
1200.0000 -105.36480 -100.89315 4.47165 2.33903 -100.64778 811.77559
|
|
1205.0000 -105.48855 -100.65062 4.83793 2.38664 -100.05451 865.04195
|
|
1210.0000 -104.57868 -100.54692 4.03176 2.34608 -100.55999 808.10916
|
|
1215.0000 -105.63018 -100.85635 4.77382 2.28414 -101.33199 735.88378
|
|
1220.0000 -106.14299 -100.60419 5.53881 2.31256 -100.97773 800.47745
|
|
1225.0000 -105.02098 -100.21731 4.80366 2.31687 -100.92406 768.58878
|
|
1230.0000 -105.42476 -100.80797 4.61679 2.34410 -100.58462 794.78636
|
|
1235.0000 -105.01942 -100.34669 4.67272 2.35975 -100.38953 844.99206
|
|
1240.0000 -106.48924 -102.13720 4.35204 2.26372 -101.58647 755.25730
|
|
1245.0000 -105.96537 -102.19529 3.77008 2.23376 -101.95979 714.85827
|
|
1250.0000 -105.69181 -101.24118 4.45063 2.26113 -101.61873 736.15274
|
|
MELTING PROCESS: loop number 6 T-loop= 925.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 925.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.19571 0.35788 -1.08176
|
|
force_rgl> df(natom) -4.59928 0.67011 -0.64207
|
|
1255.0000 -104.34791 -98.85051 5.49740 2.37054 -100.25505 831.53399
|
|
1260.0000 -104.56014 -100.21820 4.34195 2.42663 -99.55609 881.71075
|
|
1265.0000 -103.43886 -98.03806 5.40079 2.37473 -100.20284 789.09052
|
|
1270.0000 -104.02475 -98.31732 5.70743 2.54286 -98.10742 932.40007
|
|
1275.0000 -104.30077 -99.50807 4.79270 2.43383 -99.46626 896.13222
|
|
1280.0000 -102.93436 -99.09165 3.84271 2.51735 -98.42542 940.44643
|
|
1285.0000 -104.34024 -98.83620 5.50404 2.52756 -98.29816 971.50240
|
|
1290.0000 -104.09731 -99.23804 4.85928 2.47397 -98.96600 907.11878
|
|
1295.0000 -103.93597 -99.67117 4.26480 2.39528 -99.94682 861.42011
|
|
1300.0000 -104.74587 -99.43391 5.31196 2.44771 -99.29332 872.24347
|
|
1305.0000 -105.80653 -100.14533 5.66120 2.43873 -99.40527 898.76217
|
|
1310.0000 -105.64222 -100.51312 5.12910 2.40035 -99.88361 857.73498
|
|
1315.0000 -104.52386 -100.14261 4.38125 2.35033 -100.50704 775.25264
|
|
1320.0000 -103.94901 -98.31200 5.63701 2.48572 -98.81954 944.07798
|
|
1325.0000 -103.98442 -97.65164 6.33278 2.59613 -97.44352 983.38752
|
|
1330.0000 -103.24597 -98.06928 5.17669 2.56479 -97.83411 956.32159
|
|
1335.0000 -102.15051 -97.69979 4.45071 2.51562 -98.44691 941.78232
|
|
1340.0000 -103.73884 -98.34806 5.39078 2.52391 -98.34362 948.77786
|
|
1345.0000 -104.86610 -101.09280 3.77331 2.43008 -99.51305 824.35981
|
|
1350.0000 -105.46692 -99.68338 5.78354 2.37209 -100.23581 855.25406
|
|
1355.0000 -106.24542 -100.99588 5.24954 2.31812 -100.90838 833.55638
|
|
1360.0000 -105.60301 -100.65053 4.95249 2.34892 -100.52452 864.12836
|
|
1365.0000 -104.29239 -99.42605 4.86634 2.39763 -99.91753 857.52453
|
|
1370.0000 -104.15507 -99.77860 4.37648 2.43847 -99.40845 877.07791
|
|
1375.0000 -103.79578 -98.86492 4.93086 2.45434 -99.21065 858.61449
|
|
1380.0000 -103.65299 -97.99112 5.66187 2.49021 -98.76356 894.52793
|
|
1385.0000 -103.11094 -97.81979 5.29115 2.51025 -98.51383 920.57981
|
|
1390.0000 -103.39162 -98.48911 4.90251 2.48331 -98.84958 926.70549
|
|
1395.0000 -102.99330 -97.64568 5.34762 2.57643 -97.68900 954.20805
|
|
1400.0000 -103.80231 -98.46808 5.33423 2.58482 -97.58441 984.68194
|
|
1405.0000 -103.63396 -98.55265 5.08131 2.49763 -98.67119 940.12659
|
|
1410.0000 -102.94826 -96.53029 6.41797 2.57982 -97.64679 1033.38560
|
|
1415.0000 -104.00602 -97.57207 6.43395 2.59811 -97.41882 986.87632
|
|
1420.0000 -102.71539 -96.44769 6.26770 2.63645 -96.94097 1044.44250
|
|
1425.0000 -103.75756 -98.37717 5.38038 2.62300 -97.10863 998.70507
|
|
1430.0000 -105.12335 -99.61056 5.51279 2.43983 -99.39152 896.33207
|
|
1435.0000 -102.88494 -98.08225 4.80268 2.47128 -98.99957 878.34911
|
|
1440.0000 -103.01585 -97.68848 5.32737 2.60071 -97.38637 987.07269
|
|
1445.0000 -101.82682 -96.25646 5.57037 2.61937 -97.15381 1003.21286
|
|
1450.0000 -103.89715 -96.99832 6.89883 2.73409 -95.72401 1083.00352
|
|
1455.0000 -101.02938 -96.00221 5.02717 2.63546 -96.95328 1056.01912
|
|
1460.0000 -101.87320 -96.77734 5.09586 2.70591 -96.07530 1094.89189
|
|
1465.0000 -102.95754 -97.25098 5.70656 2.64176 -96.87479 1041.42075
|
|
1470.0000 -104.70955 -99.99141 4.71814 2.50445 -98.58609 944.98330
|
|
1475.0000 -105.81697 -101.37662 4.44036 2.25063 -101.74963 719.21241
|
|
1480.0000 -105.34376 -100.48833 4.85542 2.28149 -101.36500 753.58153
|
|
1485.0000 -105.06047 -99.45194 5.60853 2.37907 -100.14881 803.77119
|
|
1490.0000 -105.23887 -100.32026 4.91862 2.38188 -100.11378 836.25339
|
|
1495.0000 -104.02350 -98.96898 5.05452 2.47738 -98.92351 909.48545
|
|
1500.0000 -103.29566 -97.33579 5.95987 2.61054 -97.26385 1022.18974
|
|
MELTING PROCESS: loop number 7 T-loop= 1025.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1025.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.89282 3.57895 2.43381
|
|
force_rgl> df(natom) -1.51635 -0.05175 2.16052
|
|
1505.0000 -100.57914 -94.22969 6.34944 2.71938 -95.90740 1069.73076
|
|
1510.0000 -102.82724 -97.42646 5.40078 2.74532 -95.58411 1096.60268
|
|
1515.0000 -100.86299 -94.92591 5.93709 2.69474 -96.21454 1076.67196
|
|
1520.0000 -100.68995 -96.43249 4.25747 2.79774 -94.93074 1140.62951
|
|
1525.0000 -103.11432 -96.68824 6.42608 2.68441 -96.34328 1051.26728
|
|
1530.0000 -102.50153 -96.81582 5.68571 2.64570 -96.82565 1005.71728
|
|
1535.0000 -104.21780 -98.86569 5.35211 2.53571 -98.19652 937.39811
|
|
1540.0000 -102.17946 -96.50140 5.67806 2.53872 -98.15904 929.63625
|
|
1545.0000 -102.65045 -96.57277 6.07767 2.69678 -96.18911 1118.90435
|
|
1550.0000 -101.99481 -96.42867 5.56614 2.75542 -95.45816 1119.00669
|
|
1555.0000 -102.68985 -96.10312 6.58673 2.68656 -96.31648 1034.71329
|
|
1560.0000 -103.89819 -98.57969 5.31850 2.63998 -96.89701 1040.20257
|
|
1565.0000 -102.93736 -97.36660 5.57076 2.55236 -97.98902 940.81696
|
|
1570.0000 -102.66292 -97.43934 5.22359 2.59693 -97.43356 1029.18902
|
|
1575.0000 -103.34688 -97.05967 6.28721 2.65745 -96.67922 1054.98859
|
|
1580.0000 -103.93560 -97.94601 5.98958 2.63801 -96.92154 1016.73532
|
|
1585.0000 -102.88148 -97.20479 5.67669 2.63309 -96.98289 988.96902
|
|
1590.0000 -103.74950 -97.41374 6.33576 2.62385 -97.09797 1002.06342
|
|
1595.0000 -102.96251 -96.70485 6.25766 2.63557 -96.95192 1051.34876
|
|
1600.0000 -103.30777 -97.28392 6.02385 2.62491 -97.08484 1022.71564
|
|
1605.0000 -102.20690 -95.93425 6.27265 2.60384 -97.34742 1005.76398
|
|
1610.0000 -101.58617 -96.42869 5.15748 2.75486 -95.46524 1152.67160
|
|
1615.0000 -102.75974 -96.90098 5.85876 2.59925 -97.40466 1003.45603
|
|
1620.0000 -102.52873 -96.75758 5.77115 2.67441 -96.46782 1077.16024
|
|
1625.0000 -103.48447 -97.57004 5.91444 2.68760 -96.30343 1064.64498
|
|
1630.0000 -103.39274 -98.49854 4.89420 2.57025 -97.76605 992.31795
|
|
1635.0000 -104.28390 -98.03751 6.24639 2.54270 -98.10938 944.72963
|
|
1640.0000 -104.36783 -98.31622 6.05161 2.54210 -98.11693 962.96769
|
|
1645.0000 -102.49711 -96.91414 5.58296 2.53438 -98.21315 926.83864
|
|
1650.0000 -103.01008 -97.35219 5.65789 2.59139 -97.50262 939.62900
|
|
1655.0000 -101.93369 -95.26847 6.66523 2.71668 -95.94103 1083.20608
|
|
1660.0000 -103.24989 -97.50417 5.74573 2.65469 -96.71366 1036.80079
|
|
1665.0000 -103.15334 -97.54210 5.61124 2.59555 -97.45078 974.65085
|
|
1670.0000 -102.61571 -96.14692 6.46879 2.70603 -96.07376 1117.17710
|
|
1675.0000 -102.02212 -94.81349 7.20862 2.74642 -95.57043 1157.88311
|
|
1680.0000 -101.59701 -96.97382 4.62319 2.71847 -95.91876 1116.94332
|
|
1685.0000 -103.53074 -97.62592 5.90482 2.59183 -97.49704 977.16592
|
|
1690.0000 -103.26832 -98.10763 5.16069 2.63250 -96.99025 1000.56295
|
|
1695.0000 -102.51415 -97.32040 5.19374 2.59442 -97.46480 1030.66310
|
|
1700.0000 -102.94477 -97.81017 5.13460 2.58279 -97.60976 1034.79957
|
|
1705.0000 -102.42896 -96.38970 6.03926 2.62043 -97.14061 1027.92227
|
|
1710.0000 -104.67490 -98.11534 6.55956 2.57919 -97.65467 1004.46641
|
|
1715.0000 -100.93155 -96.15968 4.77187 2.59106 -97.50669 990.18324
|
|
1720.0000 -102.72883 -97.98013 4.74870 2.59077 -97.51029 974.23960
|
|
1725.0000 -101.77256 -96.00442 5.76814 2.62099 -97.13372 1030.75340
|
|
1730.0000 -103.29384 -97.26577 6.02807 2.61252 -97.23928 987.44999
|
|
1735.0000 -103.13764 -99.19531 3.94233 2.53329 -98.22674 940.62930
|
|
1740.0000 -104.91312 -100.38460 4.52852 2.43720 -99.42429 863.11238
|
|
1745.0000 -104.17385 -99.57436 4.59950 2.36837 -100.28213 814.54593
|
|
1750.0000 -102.62698 -96.86699 5.75999 2.50893 -98.53035 900.34335
|
|
MELTING PROCESS: loop number 8 T-loop= 1125.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1125.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.02866 -1.71218 -2.89285
|
|
force_rgl> df(natom) -1.68194 2.40959 5.45630
|
|
1755.0000 -102.47064 -95.69643 6.77421 2.68802 -96.29820 1082.09203
|
|
1760.0000 -101.16876 -95.89083 5.27793 2.73503 -95.71230 1140.46800
|
|
1765.0000 -100.10344 -93.55396 6.54948 2.90485 -93.59579 1266.06354
|
|
1770.0000 -101.93740 -95.08865 6.84874 2.78722 -95.06189 1150.22633
|
|
1775.0000 -101.86038 -95.48255 6.37783 2.70601 -96.07404 1102.63653
|
|
1780.0000 -101.54435 -95.71186 5.83248 2.72009 -95.89853 1113.41732
|
|
1785.0000 -101.27077 -96.29705 4.97372 2.67379 -96.47565 1052.83397
|
|
1790.0000 -103.32464 -96.97534 6.34930 2.72395 -95.85038 1102.08219
|
|
1795.0000 -101.61237 -95.91318 5.69918 2.73078 -95.76528 1118.98491
|
|
1800.0000 -103.52623 -98.23265 5.29358 2.62860 -97.03879 1018.76908
|
|
1805.0000 -102.95088 -97.51456 5.43632 2.62402 -97.09593 1029.64047
|
|
1810.0000 -101.09274 -94.90332 6.18942 2.70767 -96.05329 1076.02666
|
|
1815.0000 -100.73543 -93.54241 7.19302 2.81707 -94.68984 1149.70289
|
|
1820.0000 -101.02911 -94.32112 6.70799 2.94058 -93.15056 1336.64768
|
|
1825.0000 -102.65044 -96.15792 6.49252 2.75687 -95.44019 1163.69157
|
|
1830.0000 -101.91287 -95.89711 6.01576 2.70612 -96.07270 1091.36347
|
|
1835.0000 -100.59830 -95.08502 5.51328 2.74587 -95.57726 1096.55448
|
|
1840.0000 -103.36772 -96.81113 6.55658 2.75719 -95.43612 1144.90470
|
|
1845.0000 -102.15926 -94.84184 7.31743 2.73417 -95.72301 1141.76309
|
|
1850.0000 -100.92116 -95.30719 5.61397 2.81817 -94.67619 1192.87599
|
|
1855.0000 -102.10446 -95.46098 6.64348 2.76767 -95.30559 1100.15531
|
|
1860.0000 -101.63034 -95.31544 6.31490 2.69439 -96.21880 1094.04660
|
|
1865.0000 -102.49421 -95.65442 6.83979 2.75234 -95.49660 1136.07818
|
|
1870.0000 -101.23505 -94.58049 6.65457 2.83151 -94.50991 1169.46453
|
|
1875.0000 -100.95736 -93.22015 7.73722 2.86749 -94.06141 1205.71863
|
|
1880.0000 -102.39380 -96.07113 6.32267 2.89525 -93.71542 1240.37314
|
|
1885.0000 -101.52424 -95.15587 6.36837 2.75841 -95.42092 1151.86160
|
|
1890.0000 -102.81528 -95.27620 7.53908 2.80376 -94.85571 1141.13158
|
|
1895.0000 -102.49736 -96.81423 5.68312 2.69527 -96.20783 1061.17891
|
|
1900.0000 -101.10174 -94.90030 6.20144 2.74131 -95.63408 1084.04815
|
|
1905.0000 -100.73610 -93.26565 7.47046 2.79954 -94.90834 1160.13196
|
|
1910.0000 -101.35447 -95.15448 6.19998 2.88992 -93.78195 1222.08238
|
|
1915.0000 -101.49415 -94.65625 6.83790 2.84446 -94.34846 1136.59577
|
|
1920.0000 -100.39613 -94.74990 5.64623 2.76574 -95.32958 1118.40887
|
|
1925.0000 -102.14779 -95.71704 6.43074 2.75482 -95.46564 1131.01400
|
|
1930.0000 -101.21152 -94.81864 6.39288 2.77884 -95.16628 1172.59008
|
|
1935.0000 -101.63147 -94.83939 6.79209 2.77376 -95.22958 1154.65530
|
|
1940.0000 -99.75466 -93.42438 6.33027 2.86140 -94.13730 1202.06183
|
|
1945.0000 -102.02273 -94.36729 7.65544 2.79908 -94.91411 1170.99858
|
|
1950.0000 -101.38355 -94.73516 6.64839 2.78896 -95.04024 1112.71815
|
|
1955.0000 -101.87774 -95.81429 6.06345 2.81968 -94.65736 1182.68167
|
|
1960.0000 -102.01879 -95.61075 6.40803 2.76467 -95.34288 1123.77260
|
|
1965.0000 -101.11957 -94.99158 6.12799 2.82960 -94.53368 1206.41422
|
|
1970.0000 -102.81106 -97.56042 5.25064 2.75887 -95.41515 1152.48619
|
|
1975.0000 -103.13704 -97.61700 5.52004 2.66800 -96.54771 1053.98235
|
|
1980.0000 -103.72456 -96.87618 6.84838 2.60379 -97.34806 1045.31787
|
|
1985.0000 -102.17727 -95.94619 6.23108 2.68076 -96.38869 1069.46880
|
|
1990.0000 -100.55973 -93.76779 6.79194 2.82172 -94.63191 1122.93868
|
|
1995.0000 -102.85199 -96.22031 6.63168 2.78022 -95.14912 1152.24764
|
|
2000.0000 -101.56045 -94.73400 6.82645 2.71314 -95.98519 1075.23029
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 47.6083043 [s].
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|
main_MD> Deallocating global variables
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