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_36.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 = 36 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: 36 3600
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main_MD> Size of nv and nvoiz: 36 3600
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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 = 36
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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> 9.9396385760906175E-002 0.10459137344681421 -0.11494456357847976 initial drift of cluster / NP1 for coalescence
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init> 0.33604138497233482 0.35680042928985811 0.31526837139931191 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) 0.52601 -1.02606 -2.27789
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force_rgl> df(natom) 1.07482 0.41070 -1.97960
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preparo> THERMALIZATION PROCESS AT 310.77327782143277
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -87.553225145121246 1.4485345203729898 -89.001759665494234 3.7656428222826395E-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= 411.00000000000000
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main_MD> interactions number 1 at Temperature= 411.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.13951 -1.82187 -0.10958
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force_rgl> df(natom) 0.65219 0.28620 -0.07606
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5.0000 -88.52078 -86.50502 2.01576 1.75177 -87.10089 348.54637
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10.0000 -87.98219 -85.89994 2.08225 1.81918 -86.36600 412.04319
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15.0000 -88.39327 -86.67906 1.71421 1.81354 -86.42753 404.65306
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20.0000 -88.33937 -86.41750 1.92186 1.78207 -86.77061 353.46385
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25.0000 -88.11443 -85.85130 2.26313 1.84831 -86.04841 416.18751
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30.0000 -88.05929 -85.92749 2.13180 1.85264 -86.00123 434.31475
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35.0000 -87.72321 -86.08920 1.63401 1.86454 -85.87142 430.78243
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40.0000 -88.53195 -86.79390 1.73806 1.79823 -86.59443 377.82145
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45.0000 -88.72184 -86.29826 2.42358 1.80342 -86.53781 395.21982
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50.0000 -87.99414 -86.47716 1.51698 1.82121 -86.34388 416.01243
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55.0000 -88.82214 -87.15450 1.66764 1.78176 -86.77393 385.03351
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60.0000 -88.67785 -86.92819 1.74966 1.77523 -86.84518 387.26928
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65.0000 -88.51356 -86.12288 2.39068 1.78396 -86.74998 388.56844
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70.0000 -88.94022 -86.78051 2.15971 1.78080 -86.78441 394.59721
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75.0000 -88.54841 -86.57700 1.97140 1.79436 -86.63657 406.07690
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80.0000 -88.55481 -86.45595 2.09886 1.81184 -86.44599 409.40170
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85.0000 -88.42630 -86.87295 1.55336 1.79450 -86.63509 398.95476
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90.0000 -88.21163 -86.37747 1.83416 1.79794 -86.59759 387.81344
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95.0000 -88.29874 -86.38951 1.90923 1.82018 -86.35513 418.38701
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100.0000 -87.96609 -86.09681 1.86928 1.82467 -86.30611 416.12119
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105.0000 -87.96290 -86.06344 1.89946 1.82849 -86.26450 406.87720
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110.0000 -88.04899 -86.36596 1.68302 1.83475 -86.19627 432.35315
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115.0000 -87.94171 -86.30692 1.63478 1.83726 -86.16891 419.69388
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120.0000 -88.17486 -85.82958 2.34528 1.84559 -86.07802 407.31017
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125.0000 -88.18068 -86.24097 1.93971 1.86011 -85.91975 450.73323
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130.0000 -88.59954 -86.39722 2.20232 1.79098 -86.67349 396.93158
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135.0000 -88.64958 -87.01323 1.63635 1.77535 -86.84381 366.36217
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140.0000 -88.94144 -87.07690 1.86454 1.75369 -87.08003 359.98970
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145.0000 -88.90338 -87.36914 1.53425 1.73919 -87.23811 351.92683
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150.0000 -88.72872 -87.04325 1.68547 1.74537 -87.17068 358.27341
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155.0000 -88.01139 -86.08875 1.92263 1.81163 -86.44831 423.58220
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160.0000 -87.95293 -86.25285 1.70008 1.83939 -86.14561 448.65363
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165.0000 -88.72377 -87.32187 1.40190 1.78026 -86.79036 379.04965
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170.0000 -88.35182 -86.57733 1.77449 1.77981 -86.79521 377.33697
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175.0000 -88.01969 -85.85756 2.16213 1.83293 -86.21602 403.97417
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180.0000 -88.56178 -86.66078 1.90099 1.82791 -86.27079 417.51223
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185.0000 -88.57917 -86.56849 2.01068 1.78719 -86.71476 367.58501
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190.0000 -87.98470 -86.21690 1.76780 1.80797 -86.48817 398.98137
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195.0000 -88.63421 -86.72564 1.90857 1.79462 -86.63374 391.51885
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200.0000 -88.47094 -85.99691 2.47403 1.83725 -86.16900 437.99223
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205.0000 -88.20998 -86.05344 2.15653 1.87983 -85.70474 482.22698
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210.0000 -88.69055 -86.44012 2.25043 1.84111 -86.12694 438.06772
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215.0000 -87.81090 -85.77375 2.03715 1.83916 -86.14809 437.43039
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220.0000 -88.04019 -86.56543 1.47475 1.84135 -86.12431 439.32737
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225.0000 -88.93981 -87.04197 1.89785 1.78006 -86.79250 379.43129
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230.0000 -88.71781 -86.92639 1.79142 1.77547 -86.84255 375.42031
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235.0000 -88.76299 -87.16895 1.59404 1.72190 -87.42663 316.77785
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240.0000 -88.75980 -86.86710 1.89270 1.77539 -86.84346 377.05050
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245.0000 -88.21544 -86.30178 1.91366 1.80743 -86.49408 407.65888
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250.0000 -88.05850 -85.82973 2.22876 1.84395 -86.09594 429.60226
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MELTING PROCESS: loop number 2 T-loop= 511.00000000000000
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main_MD> interactions number 2 at Temperature= 511.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.61908 -1.21380 1.92129
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force_rgl> df(natom) -3.04252 -2.41520 -0.00084
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255.0000 -87.35653 -85.40084 1.95569 1.92489 -85.21345 504.90297
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260.0000 -87.22530 -85.12426 2.10103 1.91059 -85.36937 494.35004
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265.0000 -87.47963 -84.85903 2.62060 1.93670 -85.08468 516.92193
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270.0000 -87.15584 -84.85368 2.30216 1.95715 -84.86177 547.90862
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275.0000 -87.94798 -85.08241 2.86557 1.96208 -84.80801 530.01909
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280.0000 -87.40297 -85.31112 2.09185 1.92707 -85.18970 506.66563
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285.0000 -87.86441 -85.81322 2.05119 1.90484 -85.43205 469.51464
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290.0000 -87.49664 -85.47206 2.02458 1.87537 -85.75337 442.71007
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295.0000 -87.66331 -85.62021 2.04310 1.88334 -85.66645 479.26352
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300.0000 -88.22006 -85.53410 2.68595 1.91006 -85.37514 503.80819
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305.0000 -87.44897 -84.80788 2.64109 1.97630 -84.65298 553.17045
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310.0000 -87.40165 -85.07868 2.32298 1.92564 -85.20532 497.72548
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315.0000 -87.19084 -84.34905 2.84178 1.92991 -85.15874 491.45514
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320.0000 -87.31695 -85.38957 1.92738 1.99333 -84.46728 566.13963
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325.0000 -87.96324 -86.15987 1.80336 1.85570 -85.96784 456.81842
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330.0000 -87.13695 -84.78289 2.35406 1.88864 -85.60869 479.90489
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335.0000 -87.25361 -84.63088 2.62273 1.96124 -84.81714 531.74397
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340.0000 -87.03306 -84.32765 2.70542 2.01093 -84.27540 602.43997
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345.0000 -86.80802 -84.19261 2.61541 2.01183 -84.26553 568.93306
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350.0000 -87.39700 -84.94011 2.45689 1.98362 -84.57314 546.57156
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355.0000 -87.39124 -84.64433 2.74691 1.97240 -84.69545 551.67258
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360.0000 -86.91907 -84.60923 2.30984 1.97884 -84.62523 565.53243
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365.0000 -87.32239 -84.20889 3.11350 1.97696 -84.64580 547.10913
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370.0000 -87.19856 -84.70951 2.48904 1.94637 -84.97927 524.12372
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375.0000 -87.21592 -84.82243 2.39349 1.94827 -84.95851 510.78330
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380.0000 -87.12847 -84.87074 2.25773 1.96556 -84.77009 543.72407
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385.0000 -88.21294 -85.45786 2.75508 1.91333 -85.33947 490.46656
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390.0000 -86.87512 -85.01743 1.85769 1.91081 -85.36692 487.79543
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395.0000 -87.64124 -85.60864 2.03260 1.91456 -85.32604 474.30275
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400.0000 -86.86111 -84.59343 2.26769 1.93170 -85.13919 482.23849
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405.0000 -87.42317 -84.96517 2.45800 1.96286 -84.79944 545.07744
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410.0000 -87.08808 -84.35651 2.73157 1.95229 -84.91477 543.86747
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415.0000 -87.48012 -85.41771 2.06241 1.91872 -85.28073 510.45241
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420.0000 -87.33240 -84.73124 2.60116 1.92228 -85.24194 513.67282
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425.0000 -87.36540 -85.12949 2.23591 1.94525 -84.99147 508.95817
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430.0000 -87.34513 -84.95043 2.39470 1.93116 -85.14505 498.69111
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435.0000 -88.19655 -85.88016 2.31639 1.95512 -84.88385 530.29709
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440.0000 -88.03282 -85.80902 2.22380 1.86607 -85.85478 480.95891
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445.0000 -87.86478 -85.89651 1.96826 1.87194 -85.79075 485.07587
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450.0000 -87.99785 -85.40028 2.59757 1.89690 -85.51864 476.41150
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455.0000 -88.33919 -85.66824 2.67095 1.91584 -85.31213 545.01460
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460.0000 -87.79263 -85.09647 2.69616 1.92211 -85.24382 530.46197
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465.0000 -87.90129 -84.93850 2.96279 1.94208 -85.02605 551.11759
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470.0000 -87.27869 -85.28827 1.99041 1.89464 -85.54326 470.04047
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475.0000 -87.84707 -85.44665 2.40042 1.91121 -85.36257 496.85036
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480.0000 -88.10368 -85.53145 2.57224 1.88556 -85.64225 453.07205
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485.0000 -87.26581 -85.10916 2.15665 1.91587 -85.31181 496.21696
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490.0000 -87.83560 -85.66600 2.16960 1.91291 -85.34405 478.54708
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495.0000 -87.66490 -85.22956 2.43534 1.90746 -85.40348 497.04823
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500.0000 -87.82371 -85.56898 2.25473 1.89219 -85.57002 470.55573
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MELTING PROCESS: loop number 3 T-loop= 611.00000000000000
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main_MD> interactions number 3 at Temperature= 611.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.36699 3.70101 -0.92088
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force_rgl> df(natom) -0.79509 -3.23601 -1.57436
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505.0000 -87.02517 -84.31297 2.71220 1.94237 -85.02283 530.28888
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510.0000 -86.68265 -84.06863 2.61402 2.00259 -84.36635 576.88803
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515.0000 -87.05564 -83.92216 3.13348 2.00186 -84.37423 588.87561
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520.0000 -87.80989 -84.85286 2.95703 2.02149 -84.16028 582.71611
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525.0000 -87.38113 -84.92163 2.45950 1.95278 -84.90942 549.63893
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530.0000 -87.60850 -84.60419 3.00430 1.97848 -84.62921 582.23927
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535.0000 -87.24946 -84.26789 2.98157 1.99963 -84.39858 603.01925
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540.0000 -87.64144 -84.15634 3.48509 2.04913 -83.85887 603.23521
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545.0000 -86.62226 -84.18005 2.44221 1.98971 -84.50678 548.92152
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550.0000 -86.70211 -83.56899 3.13312 2.06666 -83.66781 626.34154
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555.0000 -87.23995 -84.83840 2.40155 1.97910 -84.62241 576.56057
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560.0000 -86.91944 -84.39208 2.52736 1.97155 -84.70472 523.31697
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565.0000 -86.70810 -83.81356 2.89454 2.01658 -84.21382 586.78653
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570.0000 -87.25288 -83.94921 3.30367 2.03624 -83.99949 605.75894
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575.0000 -87.29754 -85.06588 2.23166 2.03555 -84.00693 613.47507
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580.0000 -86.18333 -82.96521 3.21812 2.07728 -83.55195 661.71699
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585.0000 -86.69610 -83.14296 3.55314 2.16556 -82.58946 740.27949
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590.0000 -86.86646 -84.46847 2.39798 2.04843 -83.86655 623.48234
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595.0000 -86.66667 -83.76827 2.89841 2.00089 -84.38484 582.56166
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600.0000 -86.11324 -83.38779 2.72545 2.11035 -83.19146 695.38259
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605.0000 -86.19321 -83.01292 3.18029 2.12977 -82.97972 706.63623
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610.0000 -86.25683 -83.20575 3.05109 2.07092 -83.62132 623.49965
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615.0000 -86.76210 -83.96750 2.79460 2.10073 -83.29637 647.84772
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620.0000 -87.22886 -84.67637 2.55249 2.04070 -83.95086 580.20344
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625.0000 -86.80267 -84.71340 2.08926 1.98701 -84.53617 577.99389
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630.0000 -87.53290 -84.77005 2.76285 1.99513 -84.44768 567.90109
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635.0000 -87.55567 -85.21611 2.33956 1.93920 -85.05742 526.32855
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640.0000 -87.10480 -84.73256 2.37224 1.97807 -84.63364 560.71635
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645.0000 -86.79546 -84.03591 2.75956 2.01960 -84.18081 597.72570
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650.0000 -86.42826 -84.12050 2.30775 1.98531 -84.55475 560.57447
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655.0000 -85.90219 -82.84273 3.05945 2.06639 -83.67075 616.13707
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660.0000 -86.71351 -83.44894 3.26457 2.11292 -83.16346 666.60106
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665.0000 -86.35378 -83.92472 2.42905 2.09520 -83.35666 662.04375
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670.0000 -86.04129 -83.32477 2.71652 2.11254 -83.16761 696.23811
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675.0000 -86.95968 -84.26660 2.69307 2.03570 -84.00528 604.09484
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680.0000 -86.09272 -83.60536 2.48737 2.02929 -84.07526 593.70101
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685.0000 -86.40107 -83.34644 3.05463 2.05920 -83.74914 653.87931
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690.0000 -86.05637 -83.92430 2.13206 2.08498 -83.46799 639.86655
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695.0000 -86.22887 -83.91241 2.31646 2.01367 -84.24547 591.48886
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700.0000 -86.09759 -83.12834 2.96925 2.07935 -83.52948 641.92962
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705.0000 -86.14161 -83.58455 2.55706 2.11190 -83.17456 671.50462
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710.0000 -86.66293 -84.15112 2.51181 2.06937 -83.63826 628.39321
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715.0000 -87.15419 -84.00716 3.14703 2.03999 -83.95855 619.43491
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720.0000 -87.08443 -83.96660 3.11783 2.03115 -84.05488 593.70690
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725.0000 -86.91539 -84.01975 2.89564 2.05688 -83.77443 619.29693
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730.0000 -86.33991 -83.92698 2.41293 2.07074 -83.62326 614.06390
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735.0000 -86.82177 -83.50585 3.31592 2.03199 -84.04579 595.64715
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740.0000 -86.17941 -83.26883 2.91058 2.09416 -83.36792 658.24394
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745.0000 -86.23352 -82.95289 3.28063 2.14103 -82.85695 689.07273
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750.0000 -86.49497 -83.51386 2.98111 2.08903 -83.42386 668.33729
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MELTING PROCESS: loop number 4 T-loop= 711.00000000000000
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main_MD> interactions number 4 at Temperature= 711.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.15780 1.92983 0.31492
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force_rgl> df(natom) 1.10878 0.17199 -0.90299
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755.0000 -87.27366 -84.16337 3.11029 2.03244 -84.04084 596.91185
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760.0000 -85.31748 -82.05191 3.26557 2.08023 -83.51983 670.87887
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765.0000 -85.19044 -82.36724 2.82321 2.19033 -82.31949 754.16888
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770.0000 -86.76276 -83.72337 3.03940 2.12555 -83.02577 696.45131
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775.0000 -86.57702 -82.99116 3.58586 2.09949 -83.30984 676.77113
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780.0000 -86.23439 -81.98434 4.25005 2.11091 -83.18533 684.00105
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785.0000 -85.62223 -81.94805 3.67418 2.17267 -82.51199 711.53221
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790.0000 -86.58372 -82.79100 3.79273 2.19976 -82.21658 712.75147
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795.0000 -87.21511 -83.75163 3.46348 2.12284 -83.05528 685.53079
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800.0000 -86.08448 -82.91253 3.17194 2.12001 -83.08616 675.56848
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805.0000 -85.49928 -81.90845 3.59083 2.19453 -82.27369 757.22824
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810.0000 -84.86337 -81.97440 2.88897 2.20096 -82.20349 757.20379
|
|
815.0000 -85.10221 -81.67153 3.43067 2.23230 -81.86187 772.30263
|
|
820.0000 -85.74594 -81.84221 3.90372 2.26804 -81.47216 812.26720
|
|
825.0000 -85.79452 -82.33975 3.45477 2.16044 -82.64531 717.62032
|
|
830.0000 -86.05284 -83.46695 2.58589 2.15568 -82.69718 712.25413
|
|
835.0000 -85.43754 -81.36446 4.07308 2.22064 -81.98897 787.49267
|
|
840.0000 -85.85381 -81.78900 4.06481 2.21419 -82.05925 767.03612
|
|
845.0000 -85.77881 -83.09273 2.68608 2.18737 -82.35171 743.01743
|
|
850.0000 -85.26045 -83.03396 2.22648 2.12433 -83.03906 702.57958
|
|
855.0000 -85.86061 -83.05320 2.80741 2.11521 -83.13845 690.94404
|
|
860.0000 -84.91746 -81.25275 3.66471 2.17841 -82.44937 746.17777
|
|
865.0000 -84.89910 -80.55729 4.34182 2.37766 -80.27701 907.45210
|
|
870.0000 -86.03517 -81.69246 4.34271 2.26039 -81.55554 821.01277
|
|
875.0000 -86.29697 -82.11935 4.17761 2.18485 -82.37924 780.11882
|
|
880.0000 -86.25430 -82.65153 3.60277 2.17012 -82.53978 725.53324
|
|
885.0000 -85.98091 -82.79818 3.18273 2.15435 -82.71169 696.25063
|
|
890.0000 -85.65354 -82.66384 2.98970 2.16315 -82.61581 719.67620
|
|
895.0000 -85.88657 -82.67364 3.21292 2.10417 -83.25883 657.79376
|
|
900.0000 -86.45244 -82.63991 3.81254 2.18702 -82.35557 742.41881
|
|
905.0000 -85.84786 -81.87378 3.97408 2.18149 -82.41587 734.32722
|
|
910.0000 -86.03296 -83.42227 2.61069 2.18020 -82.42992 752.80740
|
|
915.0000 -85.12036 -82.16513 2.95523 2.13565 -82.91563 691.67662
|
|
920.0000 -85.05060 -81.74389 3.30671 2.23017 -81.88505 775.76549
|
|
925.0000 -86.18561 -82.18672 3.99889 2.21659 -82.03318 769.26855
|
|
930.0000 -84.18468 -81.02394 3.16074 2.19843 -82.23117 746.42878
|
|
935.0000 -85.74619 -82.07614 3.67005 2.27772 -81.36665 828.16724
|
|
940.0000 -85.51437 -81.88802 3.62635 2.21495 -82.05098 746.56572
|
|
945.0000 -86.04595 -82.98441 3.06153 2.21921 -82.00458 763.44166
|
|
950.0000 -86.74873 -82.96990 3.77883 2.12630 -83.01750 703.60060
|
|
955.0000 -86.39584 -83.64289 2.75295 2.11620 -83.12761 692.40251
|
|
960.0000 -85.91078 -82.79489 3.11589 2.07068 -83.62395 636.97096
|
|
965.0000 -85.73308 -82.63681 3.09628 2.17393 -82.49825 748.69889
|
|
970.0000 -85.88714 -82.39133 3.49581 2.15572 -82.69678 727.99247
|
|
975.0000 -85.94826 -82.14061 3.80765 2.24314 -81.74368 804.84841
|
|
980.0000 -84.94320 -81.40634 3.53686 2.21968 -81.99941 743.24528
|
|
985.0000 -85.59653 -81.92310 3.67343 2.22463 -81.94551 782.94416
|
|
990.0000 -85.58637 -82.16376 3.42261 2.20053 -82.20826 741.21364
|
|
995.0000 -85.83048 -82.52554 3.30495 2.13145 -82.96140 718.24909
|
|
1000.0000 -86.27646 -82.78637 3.49009 2.16079 -82.64145 687.48423
|
|
MELTING PROCESS: loop number 5 T-loop= 811.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 811.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.41336 2.19287 -1.26543
|
|
force_rgl> df(natom) 2.52252 -1.34849 0.05247
|
|
1005.0000 -85.57868 -81.54051 4.03817 2.19176 -82.30387 736.85823
|
|
1010.0000 -85.29277 -81.58794 3.70483 2.23688 -81.81192 794.23191
|
|
1015.0000 -84.76360 -81.35507 3.40854 2.18274 -82.40222 732.19727
|
|
1020.0000 -84.13755 -80.37222 3.76533 2.27116 -81.43817 783.26439
|
|
1025.0000 -85.48075 -81.06997 4.41078 2.26308 -81.52623 791.28262
|
|
1030.0000 -85.02832 -80.97997 4.04836 2.34085 -80.67835 868.63841
|
|
1035.0000 -85.14602 -81.58601 3.56001 2.28820 -81.25238 815.84205
|
|
1040.0000 -85.33302 -80.76631 4.56670 2.27701 -81.37437 795.27543
|
|
1045.0000 -84.04469 -79.89253 4.15216 2.42542 -79.75631 927.32747
|
|
1050.0000 -85.27110 -80.00470 5.26640 2.47535 -79.21194 971.37419
|
|
1055.0000 -84.16358 -80.28124 3.88234 2.34091 -80.67767 852.99343
|
|
1060.0000 -84.95756 -81.72104 3.23652 2.28939 -81.23936 864.12081
|
|
1065.0000 -85.41311 -81.22339 4.18972 2.28110 -81.32982 818.76591
|
|
1070.0000 -85.42621 -81.68520 3.74101 2.22821 -81.90639 776.54474
|
|
1075.0000 -86.00331 -82.15768 3.84563 2.23408 -81.84249 765.25921
|
|
1080.0000 -85.93385 -82.23962 3.69423 2.14526 -82.81082 727.57328
|
|
1085.0000 -86.15259 -82.35264 3.79995 2.19003 -82.32266 736.03498
|
|
1090.0000 -85.45286 -82.28367 3.16919 2.20913 -82.11447 765.30892
|
|
1095.0000 -83.42295 -80.09728 3.32567 2.22176 -81.97680 737.91689
|
|
1100.0000 -84.36492 -80.79175 3.57316 2.30847 -81.03144 818.02397
|
|
1105.0000 -85.45735 -81.15291 4.30444 2.28448 -81.29290 802.36986
|
|
1110.0000 -85.90842 -82.28699 3.62142 2.27641 -81.38097 819.76033
|
|
1115.0000 -85.41527 -81.78065 3.63463 2.20334 -82.17759 718.12413
|
|
1120.0000 -86.43317 -82.48128 3.95189 2.21348 -82.06703 769.70786
|
|
1125.0000 -85.26017 -81.69163 3.56854 2.24655 -81.70654 752.88469
|
|
1130.0000 -85.59533 -81.94744 3.64788 2.26925 -81.45899 829.53844
|
|
1135.0000 -85.67690 -81.72414 3.95276 2.17750 -82.45937 738.20978
|
|
1140.0000 -84.21142 -81.14207 3.06936 2.21809 -82.01681 764.29945
|
|
1145.0000 -84.84658 -81.32396 3.52262 2.30434 -81.07641 822.40979
|
|
1150.0000 -85.51422 -82.27480 3.23942 2.23693 -81.81132 792.79509
|
|
1155.0000 -85.51904 -82.35907 3.15997 2.14769 -82.78431 713.63021
|
|
1160.0000 -85.09269 -81.33357 3.75913 2.23878 -81.79123 786.54850
|
|
1165.0000 -86.19844 -81.45028 4.74816 2.30479 -81.07148 832.13384
|
|
1170.0000 -84.96338 -81.07750 3.88588 2.25331 -81.63276 802.82220
|
|
1175.0000 -85.98354 -81.39721 4.58633 2.29928 -81.13157 839.74869
|
|
1180.0000 -84.76851 -80.27250 4.49602 2.29364 -81.19304 834.10927
|
|
1185.0000 -86.19279 -82.08730 4.10549 2.29990 -81.12480 846.08364
|
|
1190.0000 -85.42443 -82.44217 2.98226 2.19933 -82.22127 759.95456
|
|
1195.0000 -86.06008 -83.45228 2.60780 2.14189 -82.84751 709.12023
|
|
1200.0000 -86.27606 -82.40294 3.87312 2.15046 -82.75408 693.69692
|
|
1205.0000 -85.62458 -82.43691 3.18768 2.14513 -82.81222 691.06787
|
|
1210.0000 -85.49144 -81.76057 3.73087 2.19896 -82.22531 734.47620
|
|
1215.0000 -85.45085 -82.65550 2.79535 2.17473 -82.48952 697.44910
|
|
1220.0000 -85.73156 -82.30334 3.42821 2.17635 -82.47189 671.07320
|
|
1225.0000 -84.34298 -80.57424 3.76874 2.24187 -81.75747 771.14194
|
|
1230.0000 -84.30057 -81.43781 2.86276 2.34444 -80.63923 841.04810
|
|
1235.0000 -85.08491 -81.75826 3.32666 2.24387 -81.73572 756.86657
|
|
1240.0000 -85.42482 -81.44583 3.97899 2.27561 -81.38965 839.10857
|
|
1245.0000 -84.50266 -81.28322 3.21943 2.24268 -81.74863 789.98657
|
|
1250.0000 -84.92939 -81.83454 3.09485 2.29086 -81.22342 814.83625
|
|
MELTING PROCESS: loop number 6 T-loop= 911.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 911.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.98417 -1.05526 -4.63516
|
|
force_rgl> df(natom) 2.47813 6.04192 -1.43233
|
|
1255.0000 -85.78798 -81.08530 4.70267 2.27940 -81.34834 798.01227
|
|
1260.0000 -85.37603 -81.83218 3.54386 2.29341 -81.19554 826.13263
|
|
1265.0000 -84.76937 -80.26071 4.50865 2.32078 -80.89716 858.56229
|
|
1270.0000 -84.46610 -79.96876 4.49734 2.36982 -80.36256 891.62163
|
|
1275.0000 -83.68610 -79.01181 4.67429 2.48279 -79.13079 978.48679
|
|
1280.0000 -84.02233 -79.95984 4.06248 2.44829 -79.50701 1005.58415
|
|
1285.0000 -85.17491 -81.26310 3.91181 2.33605 -80.73071 867.27527
|
|
1290.0000 -83.99506 -79.02552 4.96954 2.40870 -79.93857 918.08478
|
|
1295.0000 -83.79786 -79.73011 4.06774 2.52709 -78.64780 1034.55066
|
|
1300.0000 -84.29800 -80.39925 3.89875 2.38553 -80.19120 918.06690
|
|
1305.0000 -84.95104 -79.79344 5.15760 2.45484 -79.43558 965.69606
|
|
1310.0000 -83.74544 -78.82712 4.91832 2.45013 -79.48692 951.65914
|
|
1315.0000 -83.79390 -79.60170 4.19220 2.52382 -78.68345 988.96681
|
|
1320.0000 -84.28669 -79.52862 4.75807 2.46892 -79.28201 966.46136
|
|
1325.0000 -84.00917 -80.15989 3.84928 2.39649 -80.07171 892.77615
|
|
1330.0000 -85.07219 -81.35299 3.71920 2.41857 -79.83105 921.65284
|
|
1335.0000 -84.56490 -81.24845 3.31645 2.31361 -80.97532 822.52342
|
|
1340.0000 -84.50987 -80.16065 4.34922 2.31394 -80.97172 846.30383
|
|
1345.0000 -84.48272 -80.20585 4.27687 2.41429 -79.87771 965.72324
|
|
1350.0000 -84.14082 -79.61016 4.53066 2.36578 -80.40655 866.87933
|
|
1355.0000 -84.66312 -80.12466 4.53846 2.41103 -79.91317 897.24086
|
|
1360.0000 -85.68179 -80.16003 5.52176 2.38667 -80.17882 889.03540
|
|
1365.0000 -84.16603 -80.10071 4.06532 2.39593 -80.07784 862.13461
|
|
1370.0000 -83.05885 -79.28728 3.77157 2.44696 -79.52143 935.92892
|
|
1375.0000 -83.89643 -79.77098 4.12545 2.46620 -79.31167 970.84011
|
|
1380.0000 -83.96355 -78.80233 5.16122 2.49698 -78.97611 1007.66355
|
|
1385.0000 -83.74221 -79.56139 4.18082 2.49586 -78.98836 993.21991
|
|
1390.0000 -85.83095 -81.16935 4.66160 2.35072 -80.57076 905.99139
|
|
1395.0000 -86.29085 -81.34815 4.94270 2.26496 -81.50577 793.60433
|
|
1400.0000 -85.75068 -80.77866 4.97202 2.34483 -80.63493 878.17864
|
|
1405.0000 -83.53101 -78.67432 4.85669 2.36904 -80.37106 901.99765
|
|
1410.0000 -84.84305 -81.13388 3.70917 2.39697 -80.06649 907.10023
|
|
1415.0000 -83.48140 -79.73444 3.74696 2.32542 -80.84663 840.55758
|
|
1420.0000 -83.34265 -80.04749 3.29516 2.44588 -79.53327 950.00832
|
|
1425.0000 -84.49079 -81.08024 3.41055 2.36191 -80.44877 892.03716
|
|
1430.0000 -84.79434 -80.95899 3.83535 2.31263 -80.98599 861.59737
|
|
1435.0000 -83.83913 -80.90498 2.93415 2.32987 -80.79802 847.08578
|
|
1440.0000 -83.96210 -79.80408 4.15802 2.33392 -80.75395 862.64511
|
|
1445.0000 -85.20575 -80.87747 4.32828 2.35345 -80.54103 904.22143
|
|
1450.0000 -83.45690 -79.58087 3.87603 2.41510 -79.86884 901.02645
|
|
1455.0000 -84.08779 -79.50308 4.58471 2.48942 -79.05853 974.15731
|
|
1460.0000 -83.95936 -78.69550 5.26386 2.50905 -78.84452 999.15355
|
|
1465.0000 -85.25791 -80.06076 5.19715 2.43098 -79.69567 946.52163
|
|
1470.0000 -84.53388 -81.12902 3.40486 2.32960 -80.80098 844.78419
|
|
1475.0000 -85.38768 -81.36307 4.02461 2.32168 -80.88734 835.65773
|
|
1480.0000 -83.76133 -80.21456 3.54676 2.34305 -80.65442 897.78065
|
|
1485.0000 -84.42133 -81.79267 2.62867 2.30157 -81.10662 811.04930
|
|
1490.0000 -84.92540 -80.24798 4.67742 2.28506 -81.28658 817.80214
|
|
1495.0000 -84.60315 -80.35563 4.24752 2.36955 -80.36543 898.88591
|
|
1500.0000 -83.29108 -79.22902 4.06205 2.40777 -79.94875 998.46708
|
|
MELTING PROCESS: loop number 7 T-loop= 1011.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1011.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.41307 1.27235 -3.50528
|
|
force_rgl> df(natom) 2.57993 2.18677 -0.59140
|
|
1505.0000 -84.16984 -79.12816 5.04169 2.43547 -79.64672 931.52159
|
|
1510.0000 -83.95414 -80.14041 3.81373 2.47176 -79.25104 964.15941
|
|
1515.0000 -84.08584 -79.42124 4.66459 2.43406 -79.66208 967.36162
|
|
1520.0000 -84.04517 -79.78987 4.25529 2.45492 -79.43471 950.49769
|
|
1525.0000 -83.67955 -78.97234 4.70720 2.43960 -79.60176 953.36129
|
|
1530.0000 -83.02076 -79.01126 4.00950 2.46178 -79.35986 951.67425
|
|
1535.0000 -82.66469 -78.64895 4.01574 2.50543 -78.88404 942.66561
|
|
1540.0000 -84.85833 -80.81902 4.03931 2.43946 -79.60327 933.70970
|
|
1545.0000 -84.70011 -80.58301 4.11709 2.35309 -80.54486 896.43815
|
|
1550.0000 -84.17217 -81.15776 3.01440 2.33187 -80.77632 835.64591
|
|
1555.0000 -84.72789 -81.08774 3.64015 2.26859 -81.46617 829.66142
|
|
1560.0000 -83.45027 -79.34137 4.10889 2.36568 -80.40768 865.03136
|
|
1565.0000 -84.49790 -79.37502 5.12288 2.49605 -78.98621 994.00472
|
|
1570.0000 -83.25145 -79.74960 3.50185 2.41266 -79.89544 885.74432
|
|
1575.0000 -82.25146 -78.05145 4.20000 2.45549 -79.42846 954.03298
|
|
1580.0000 -83.54041 -78.78655 4.75386 2.58291 -78.03929 1047.03705
|
|
1585.0000 -83.18326 -78.53131 4.65195 2.53648 -78.54545 998.33516
|
|
1590.0000 -81.72666 -77.45070 4.27597 2.59101 -77.95093 1045.53281
|
|
1595.0000 -82.95080 -78.88437 4.06643 2.48342 -79.12395 938.01780
|
|
1600.0000 -83.16316 -79.10527 4.05789 2.51942 -78.73141 994.76102
|
|
1605.0000 -83.48408 -78.96300 4.52107 2.50558 -78.88239 982.96020
|
|
1610.0000 -84.17073 -79.96123 4.20950 2.52727 -78.64591 1006.73663
|
|
1615.0000 -83.14309 -78.97449 4.16860 2.44386 -79.55526 939.73319
|
|
1620.0000 -83.56949 -78.88596 4.68353 2.47537 -79.21168 989.42497
|
|
1625.0000 -83.04310 -78.65601 4.38709 2.43145 -79.69062 945.80217
|
|
1630.0000 -83.85537 -78.50199 5.35339 2.51026 -78.83128 1025.20686
|
|
1635.0000 -83.59790 -78.77837 4.81954 2.52872 -78.63010 1010.14080
|
|
1640.0000 -83.44157 -78.61521 4.82637 2.53859 -78.52245 1040.43636
|
|
1645.0000 -82.45142 -77.58560 4.86581 2.52854 -78.63204 1018.33274
|
|
1650.0000 -83.03507 -78.51186 4.52321 2.59202 -77.93995 1111.52665
|
|
1655.0000 -84.40222 -80.07082 4.33140 2.44892 -79.50006 939.42531
|
|
1660.0000 -84.09545 -78.80506 5.29039 2.44707 -79.52028 993.07260
|
|
1665.0000 -84.48259 -79.84165 4.64094 2.40007 -80.03271 918.59056
|
|
1670.0000 -84.45614 -80.46432 3.99182 2.38721 -80.17293 898.66351
|
|
1675.0000 -84.10811 -80.32006 3.78804 2.33710 -80.71921 865.35145
|
|
1680.0000 -83.83853 -80.45056 3.38797 2.41242 -79.89801 969.73758
|
|
1685.0000 -83.89410 -79.59362 4.30048 2.41969 -79.81884 913.12143
|
|
1690.0000 -83.27543 -79.74581 3.52962 2.52112 -78.71288 1056.43639
|
|
1695.0000 -83.50594 -78.78788 4.71806 2.49670 -78.97917 1004.49039
|
|
1700.0000 -84.07937 -79.80478 4.27459 2.47374 -79.22953 998.34300
|
|
1705.0000 -82.83199 -78.82811 4.00388 2.46221 -79.35518 963.01569
|
|
1710.0000 -84.29483 -79.28348 5.01136 2.46887 -79.28260 956.31953
|
|
1715.0000 -83.25164 -77.77255 5.47910 2.52595 -78.66030 1044.83891
|
|
1720.0000 -83.06670 -78.62773 4.43897 2.54671 -78.43395 1076.19767
|
|
1725.0000 -83.69857 -80.04576 3.65281 2.50406 -78.89895 1006.55171
|
|
1730.0000 -82.06822 -78.35808 3.71014 2.58307 -78.03748 1035.19781
|
|
1735.0000 -83.32378 -77.95257 5.37121 2.56456 -78.23932 1018.13592
|
|
1740.0000 -83.39911 -77.95644 5.44267 2.54790 -78.42099 1064.66454
|
|
1745.0000 -83.30043 -77.26934 6.03109 2.60790 -77.76684 1108.80480
|
|
1750.0000 -82.24778 -76.59819 5.64960 2.74640 -76.25677 1188.65102
|
|
MELTING PROCESS: loop number 8 T-loop= 1111.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1111.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.08082 4.69449 5.60282
|
|
force_rgl> df(natom) -4.59838 0.00020 0.23419
|
|
1755.0000 -81.43632 -76.73462 4.70171 2.74254 -76.29882 1153.67109
|
|
1760.0000 -82.57788 -77.72261 4.85526 2.69508 -76.81632 1149.59735
|
|
1765.0000 -80.83159 -76.09089 4.74070 2.71115 -76.64113 1133.84898
|
|
1770.0000 -82.31896 -77.82804 4.49092 2.64893 -77.31941 1094.05964
|
|
1775.0000 -83.45245 -78.52262 4.92984 2.53332 -78.57997 1002.38377
|
|
1780.0000 -85.05794 -80.66076 4.39718 2.47962 -79.16541 1000.33982
|
|
1785.0000 -83.24380 -76.84715 6.39665 2.48400 -79.11763 1033.20999
|
|
1790.0000 -81.74632 -75.13837 6.60795 2.70926 -76.66169 1168.63487
|
|
1795.0000 -81.44625 -75.76758 5.67867 2.83608 -75.27896 1197.32555
|
|
1800.0000 -81.94663 -75.73741 6.20922 2.89318 -74.65645 1317.49944
|
|
1805.0000 -79.52828 -74.52062 5.00765 2.88823 -74.71040 1293.12803
|
|
1810.0000 -81.60724 -75.70316 5.90408 2.85329 -75.09140 1250.06470
|
|
1815.0000 -81.23130 -75.17187 6.05943 2.83137 -75.33033 1310.40549
|
|
1820.0000 -82.34862 -76.93300 5.41562 2.75663 -76.14527 1264.86121
|
|
1825.0000 -82.67546 -78.10761 4.56785 2.64941 -77.31423 1149.08100
|
|
1830.0000 -83.74537 -79.59655 4.14883 2.49237 -79.02639 969.03558
|
|
1835.0000 -84.33459 -80.66064 3.67395 2.42106 -79.80387 926.65257
|
|
1840.0000 -83.01754 -78.95174 4.06580 2.39553 -80.08220 938.31586
|
|
1845.0000 -82.52529 -77.44991 5.07538 2.55131 -78.38373 1030.57588
|
|
1850.0000 -83.90026 -79.19261 4.70765 2.60365 -77.81308 1038.23443
|
|
1855.0000 -83.23784 -77.66459 5.57325 2.58800 -77.98379 1070.10508
|
|
1860.0000 -83.12413 -77.50550 5.61864 2.64605 -77.35090 1147.35248
|
|
1865.0000 -82.96660 -76.97939 5.98721 2.61248 -77.71681 1089.15726
|
|
1870.0000 -82.72282 -76.69682 6.02600 2.66911 -77.09948 1090.05897
|
|
1875.0000 -82.32056 -77.22774 5.09282 2.67935 -76.98784 1116.75840
|
|
1880.0000 -79.91032 -74.88160 5.02872 2.77629 -75.93086 1226.71556
|
|
1885.0000 -81.69590 -75.45102 6.24488 2.94035 -74.14217 1398.56915
|
|
1890.0000 -81.53782 -75.86143 5.67638 2.76034 -76.10476 1190.94980
|
|
1895.0000 -82.68777 -77.44131 5.24645 2.81205 -75.54098 1233.12055
|
|
1900.0000 -84.15940 -79.13651 5.02289 2.48726 -79.08206 1008.20888
|
|
1905.0000 -82.90652 -78.71310 4.19342 2.49645 -78.98192 1007.59401
|
|
1910.0000 -82.64209 -78.13167 4.51042 2.53209 -78.59328 1020.31263
|
|
1915.0000 -82.84315 -77.24644 5.59672 2.64217 -77.39319 1099.71075
|
|
1920.0000 -82.08431 -77.07847 5.00585 2.69519 -76.81511 1156.69796
|
|
1925.0000 -82.94037 -77.97605 4.96432 2.63025 -77.52312 1115.30220
|
|
1930.0000 -82.02667 -77.47075 4.55592 2.64408 -77.37230 1082.37427
|
|
1935.0000 -83.83240 -78.96586 4.86653 2.53514 -78.56007 1035.68629
|
|
1940.0000 -82.73617 -78.46678 4.26939 2.46758 -79.29663 1008.16478
|
|
1945.0000 -82.18943 -76.23191 5.95752 2.60085 -77.84368 1067.60531
|
|
1950.0000 -81.52379 -75.54296 5.98083 2.73579 -76.37244 1169.46490
|
|
1955.0000 -79.34022 -74.30030 5.03992 2.81043 -75.55864 1221.56433
|
|
1960.0000 -81.70225 -76.89550 4.80675 2.72422 -76.49860 1146.00871
|
|
1965.0000 -82.29284 -76.79213 5.50071 2.63925 -77.42498 1087.72122
|
|
1970.0000 -83.21738 -77.65018 5.56721 2.68770 -76.89679 1126.20611
|
|
1975.0000 -81.18868 -76.73824 4.45044 2.66621 -77.13104 1106.39365
|
|
1980.0000 -83.02988 -77.02678 6.00310 2.73534 -76.37730 1191.59573
|
|
1985.0000 -83.56143 -77.38926 6.17217 2.67545 -77.03025 1165.22817
|
|
1990.0000 -81.46415 -75.37502 6.08913 2.68518 -76.92426 1108.11936
|
|
1995.0000 -81.65751 -76.75059 4.90692 2.84047 -75.23115 1317.52531
|
|
2000.0000 -82.17374 -76.78739 5.38635 2.67195 -77.06846 1153.20744
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 40.3184605 [s].
|
|
main_MD> Deallocating global variables
|