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_30.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 = 30 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: 30 3000
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main_MD> Size of nv and nvoiz: 30 3000
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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 = 30
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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> 9.4490694235851436E-002 6.3530253085144275E-002 -0.13767391717945779 initial drift of cluster / NP1 for coalescence
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init> 0.35636311452944575 0.33935063136253441 0.33657896078339683 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0057431920322533E-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) 2.86335 -1.46492 -1.59036
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force_rgl> df(natom) 0.91485 -1.14643 -2.45712
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preparo> THERMALIZATION PROCESS AT 350.07474552371991
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -72.096232021422466 1.4568923457577225 -73.553124367180189 3.7888319948799367E-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= 449.00000000000000
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main_MD> interactions number 1 at Temperature= 449.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.99437 -2.63511 -1.86901
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force_rgl> df(natom) 1.51085 1.57268 0.05732
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5.0000 -72.93946 -71.34209 1.59737 1.75365 -71.56873 384.26334
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10.0000 -72.94820 -71.26613 1.68207 1.81254 -71.00016 448.24414
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15.0000 -72.86416 -70.93356 1.93060 1.78199 -71.29511 404.41374
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20.0000 -73.03990 -71.61241 1.42750 1.78466 -71.26933 395.82858
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25.0000 -72.73156 -71.10199 1.62958 1.79047 -71.21321 418.90037
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30.0000 -73.00147 -71.55998 1.44149 1.76904 -71.42009 393.69143
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35.0000 -72.48413 -70.58744 1.89670 1.80382 -71.08428 438.31450
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40.0000 -72.52956 -70.73926 1.79030 1.86926 -70.45249 501.23053
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45.0000 -72.67222 -71.15112 1.52110 1.80467 -71.07611 425.17433
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50.0000 -72.69715 -70.87731 1.81983 1.80779 -71.04599 428.96622
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55.0000 -71.70095 -70.12093 1.58002 1.85612 -70.57933 450.74550
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60.0000 -72.63905 -70.32395 2.31510 1.89227 -70.23032 495.21409
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65.0000 -72.54262 -71.41069 1.13192 1.82324 -70.89682 448.95864
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70.0000 -73.09663 -71.60708 1.48955 1.78248 -71.29035 380.03134
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75.0000 -72.86153 -71.14668 1.71486 1.78280 -71.28725 400.19004
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80.0000 -73.16239 -71.53208 1.63031 1.76254 -71.48288 392.20730
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85.0000 -72.82256 -71.18378 1.63878 1.80486 -71.07431 439.19960
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90.0000 -72.99271 -71.32654 1.66616 1.80132 -71.10841 448.00004
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95.0000 -72.58985 -70.92287 1.66698 1.77052 -71.40579 407.90725
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100.0000 -72.76059 -70.77557 1.98502 1.81924 -70.93540 432.54622
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105.0000 -72.95391 -71.08745 1.86645 1.82554 -70.87460 456.91282
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110.0000 -72.50829 -70.93424 1.57405 1.77894 -71.32449 408.21583
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115.0000 -72.72782 -70.97591 1.75191 1.81381 -70.98785 442.31245
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120.0000 -72.60791 -70.69766 1.91025 1.83076 -70.82416 457.20387
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125.0000 -73.01715 -71.10448 1.91267 1.83691 -70.76485 464.77901
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130.0000 -73.03730 -71.59832 1.43898 1.79314 -71.18746 423.80471
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135.0000 -72.46337 -70.93467 1.52870 1.77083 -71.40283 398.44518
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140.0000 -72.53300 -70.77299 1.76002 1.82798 -70.85102 448.37469
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145.0000 -72.57860 -70.83476 1.74384 1.82487 -70.88104 462.43380
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150.0000 -72.03881 -70.17451 1.86430 1.84426 -70.69389 471.36246
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155.0000 -72.76650 -70.59483 2.17167 1.85838 -70.55753 503.21648
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160.0000 -71.99880 -70.46536 1.53344 1.87376 -70.40906 485.68997
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165.0000 -72.77978 -70.76162 2.01816 1.82066 -70.92171 405.85719
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170.0000 -71.83795 -69.89097 1.94698 1.88469 -70.30354 503.86283
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175.0000 -72.70232 -70.84450 1.85782 1.86763 -70.46824 488.12992
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180.0000 -73.53895 -71.80990 1.72905 1.78638 -71.25272 414.81569
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185.0000 -72.88022 -71.56485 1.31537 1.76203 -71.48778 389.29033
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190.0000 -72.82971 -70.80045 2.02926 1.79767 -71.14370 428.95049
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195.0000 -72.74904 -71.00640 1.74265 1.80592 -71.06407 420.36743
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200.0000 -73.05047 -71.51989 1.53057 1.79334 -71.18547 420.32147
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205.0000 -72.87050 -71.41523 1.45528 1.77795 -71.33409 392.31075
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210.0000 -72.45556 -71.20687 1.24869 1.78087 -71.30591 395.79779
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215.0000 -72.72618 -70.90814 1.81804 1.81713 -70.95579 435.86538
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220.0000 -72.62785 -71.06616 1.56170 1.78823 -71.23485 414.38213
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225.0000 -72.80714 -70.91881 1.88833 1.80484 -71.07449 434.22238
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230.0000 -72.28815 -70.78089 1.50726 1.84070 -70.72828 466.54455
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235.0000 -72.49115 -70.60170 1.88945 1.82680 -70.86242 461.79313
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240.0000 -72.33439 -70.66810 1.66630 1.85350 -70.60469 476.42273
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245.0000 -72.63373 -70.94990 1.68384 1.84513 -70.68548 445.36079
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250.0000 -73.01245 -71.49137 1.52108 1.79552 -71.16441 396.41544
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MELTING PROCESS: loop number 2 T-loop= 549.00000000000000
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main_MD> interactions number 2 at Temperature= 549.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.35069 2.08326 0.50331
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force_rgl> df(natom) 0.25078 1.20897 2.26747
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255.0000 -72.91562 -71.08196 1.83367 1.79841 -71.13656 429.05781
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260.0000 -72.01436 -70.33687 1.67749 1.85245 -70.61481 472.01505
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265.0000 -71.95629 -70.26689 1.68939 1.88555 -70.29524 502.85430
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270.0000 -71.61047 -69.49739 2.11308 1.98057 -69.37784 580.46118
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275.0000 -72.20197 -69.52435 2.67761 1.99044 -69.28253 602.79531
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280.0000 -72.04084 -69.85963 2.18120 1.92067 -69.95613 513.51870
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285.0000 -71.42958 -69.11300 2.31657 1.95605 -69.61454 550.97038
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290.0000 -72.14751 -70.14379 2.00372 1.95836 -69.59223 568.54305
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295.0000 -72.30971 -69.69265 2.61705 1.88632 -70.28781 483.00271
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300.0000 -71.63506 -69.78309 1.85197 1.92130 -69.95004 513.35211
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305.0000 -73.12710 -71.15506 1.97204 1.88015 -70.34739 444.43602
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310.0000 -72.02650 -70.25627 1.77023 1.84986 -70.63980 462.36428
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315.0000 -72.19271 -70.41112 1.78159 1.86277 -70.51516 449.47479
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320.0000 -71.99600 -69.75062 2.24538 1.93810 -69.78790 530.36064
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325.0000 -71.38311 -69.07313 2.30998 1.95389 -69.63537 565.10275
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330.0000 -71.95455 -69.73639 2.21816 2.01188 -69.07556 618.75100
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335.0000 -71.83561 -69.96077 1.87483 1.93544 -69.81349 518.79668
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340.0000 -71.74848 -69.77532 1.97316 1.92571 -69.90746 553.56015
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345.0000 -71.69814 -69.34482 2.35332 1.97319 -69.44904 610.25715
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350.0000 -72.19054 -69.60300 2.58754 1.95770 -69.59864 608.58487
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355.0000 -71.73788 -69.56120 2.17668 1.93923 -69.77693 575.11942
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360.0000 -71.91648 -69.69528 2.22119 1.92244 -69.93905 526.44933
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365.0000 -72.38269 -70.43182 1.95087 1.94314 -69.73922 567.37565
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370.0000 -72.10115 -70.10963 1.99151 1.87391 -70.40757 483.37381
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375.0000 -71.97412 -70.24139 1.73273 1.89299 -70.22342 516.95895
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380.0000 -72.58520 -70.54103 2.04417 1.87535 -70.39370 516.50781
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385.0000 -72.09395 -70.22566 1.86828 1.92201 -69.94316 561.57361
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390.0000 -71.55447 -69.24439 2.31008 1.98179 -69.36600 592.57682
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395.0000 -71.28431 -68.81685 2.46746 1.98910 -69.29541 580.39786
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400.0000 -71.55635 -69.09459 2.46176 2.03055 -68.89524 626.33925
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405.0000 -72.06793 -69.28338 2.78455 2.00153 -69.17547 667.57602
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410.0000 -72.25461 -70.22917 2.02544 1.91392 -70.02128 542.88447
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415.0000 -72.18566 -70.18854 1.99712 1.88108 -70.33833 509.81274
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420.0000 -71.54894 -69.71581 1.83313 1.91822 -69.97980 518.28638
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425.0000 -72.26164 -70.08989 2.17175 1.91747 -69.98706 529.96816
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430.0000 -71.28111 -69.17505 2.10606 1.96239 -69.55329 591.46838
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435.0000 -71.75902 -69.64334 2.11568 1.98090 -69.37457 575.60931
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440.0000 -71.75685 -69.85265 1.90420 1.95498 -69.62489 554.00054
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445.0000 -71.82683 -70.10886 1.71797 1.92573 -69.90724 548.33369
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450.0000 -72.20422 -70.12121 2.08301 1.94293 -69.74117 573.86979
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455.0000 -71.89294 -69.32734 2.56560 1.97309 -69.45001 604.59226
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460.0000 -72.38417 -70.31588 2.06829 1.95316 -69.64249 580.74903
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465.0000 -72.03122 -69.94088 2.09034 1.90820 -70.07648 536.19555
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470.0000 -72.20614 -70.44071 1.76543 1.91157 -70.04403 538.68934
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475.0000 -71.86482 -69.87316 1.99165 1.91896 -69.97267 543.02191
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480.0000 -72.00132 -70.35180 1.64952 1.93287 -69.83837 546.08277
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485.0000 -72.07057 -69.62178 2.44880 1.93751 -69.79357 550.05167
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490.0000 -72.16186 -69.46754 2.69432 1.95820 -69.59381 571.33956
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495.0000 -72.04501 -70.31319 1.73182 1.91240 -70.03598 523.28383
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500.0000 -72.03113 -69.72682 2.30430 1.93019 -69.86424 549.22497
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MELTING PROCESS: loop number 3 T-loop= 649.00000000000000
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main_MD> interactions number 3 at Temperature= 649.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.59209 -1.96990 0.36267
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force_rgl> df(natom) -0.50535 0.25457 0.49128
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505.0000 -71.62448 -69.08985 2.53462 1.98015 -69.38190 622.74044
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510.0000 -71.81664 -69.38011 2.43653 2.00864 -69.10682 628.42073
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515.0000 -69.97462 -67.34479 2.62983 2.10355 -68.19042 732.81392
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520.0000 -70.79611 -68.14709 2.64902 2.17372 -67.51301 774.45302
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525.0000 -71.57383 -68.35051 3.22332 2.11391 -68.09046 691.86752
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530.0000 -71.37912 -68.78821 2.59090 2.05086 -68.69920 657.58000
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535.0000 -71.04054 -68.71225 2.32828 2.02216 -68.97629 625.41969
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540.0000 -71.58237 -68.95988 2.62249 2.00817 -69.11129 629.00207
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545.0000 -71.45013 -68.87819 2.57194 2.02520 -68.94695 641.00738
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550.0000 -71.31258 -68.59760 2.71498 2.02876 -68.91255 613.26307
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555.0000 -71.90567 -69.17583 2.72983 2.04627 -68.74349 663.24428
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560.0000 -70.65740 -68.38380 2.27360 2.05294 -68.67910 629.63596
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565.0000 -71.38327 -68.31860 3.06467 2.09515 -68.27153 696.05731
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570.0000 -71.66613 -68.69104 2.97510 2.04888 -68.71824 633.71315
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575.0000 -71.32800 -69.21765 2.11035 2.01879 -69.00877 619.87737
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580.0000 -70.76565 -68.09495 2.67070 2.04221 -68.78272 619.48857
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585.0000 -71.70658 -69.20892 2.49766 2.06363 -68.57584 642.80016
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590.0000 -70.61658 -67.99895 2.61762 2.07621 -68.45441 650.03360
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595.0000 -71.07503 -67.81030 3.26474 2.10450 -68.18126 728.20023
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600.0000 -70.66961 -68.40872 2.26090 2.09531 -68.26997 684.27949
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605.0000 -71.02016 -68.34813 2.67204 2.03228 -68.87852 590.96498
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610.0000 -71.31959 -68.11819 3.20139 2.11188 -68.11003 693.77147
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615.0000 -71.54438 -68.72160 2.82278 2.06176 -68.59396 702.05324
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620.0000 -71.67941 -69.13189 2.54753 2.00848 -69.10831 610.66265
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625.0000 -71.49204 -69.07145 2.42059 2.03886 -68.81501 627.34714
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630.0000 -70.77618 -68.72224 2.05394 2.02492 -68.94957 629.32688
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635.0000 -71.21644 -68.20984 3.00660 2.08463 -68.37313 683.19864
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640.0000 -71.06035 -68.64860 2.41176 2.07583 -68.45804 692.43174
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645.0000 -72.02846 -68.34307 3.68539 2.05540 -68.65532 670.64568
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650.0000 -71.73829 -68.71692 3.02137 2.07074 -68.50720 677.53200
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655.0000 -71.91090 -68.62019 3.29070 2.03481 -68.85412 702.15351
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660.0000 -71.37747 -69.34581 2.03166 2.00392 -69.15241 615.25097
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665.0000 -70.93578 -68.67594 2.25983 1.99819 -69.20773 624.88190
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670.0000 -70.77283 -68.66955 2.10327 2.09769 -68.24701 713.33899
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675.0000 -71.18623 -69.48289 1.70334 2.04526 -68.75324 649.32502
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680.0000 -71.76741 -69.48008 2.28733 1.97883 -69.39460 605.53886
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685.0000 -71.17705 -69.31393 1.86312 2.00556 -69.13655 603.01950
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690.0000 -71.43291 -68.54756 2.88535 2.06756 -68.53797 667.02259
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695.0000 -71.86173 -70.17430 1.68743 1.97451 -69.43628 577.57362
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700.0000 -71.97459 -69.56738 2.40721 1.91701 -69.99147 553.82782
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705.0000 -71.82990 -69.43616 2.39374 2.01108 -69.08325 642.34585
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710.0000 -71.90716 -69.61654 2.29062 1.99131 -69.27414 631.03809
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715.0000 -71.46505 -69.56016 1.90488 1.99071 -69.27987 584.51918
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720.0000 -71.09837 -68.65654 2.44183 2.01084 -69.08555 634.81728
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725.0000 -71.50927 -68.79210 2.71718 2.04760 -68.73068 655.95076
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730.0000 -71.09498 -68.57387 2.52111 2.05409 -68.66798 623.59847
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735.0000 -71.26203 -69.38429 1.87774 2.01278 -69.06684 611.19892
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740.0000 -70.48742 -67.90748 2.57994 2.04093 -68.79503 638.78984
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745.0000 -71.29995 -68.86571 2.43425 2.07935 -68.42411 629.41565
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750.0000 -70.92694 -68.45858 2.46837 2.05813 -68.62901 652.20830
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MELTING PROCESS: loop number 4 T-loop= 749.00000000000000
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main_MD> interactions number 4 at Temperature= 749.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.76450 0.18060 -3.54683
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force_rgl> df(natom) 1.70223 0.43117 2.53837
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755.0000 -70.70203 -68.37478 2.32724 2.08912 -68.32976 698.41243
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760.0000 -70.95225 -67.73659 3.21565 2.14666 -67.77425 734.95344
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765.0000 -70.72366 -67.98656 2.73711 2.16370 -67.60969 808.91801
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770.0000 -70.76039 -68.20337 2.55702 2.10820 -68.14552 723.86524
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775.0000 -71.06236 -68.56089 2.50148 2.02537 -68.94523 671.35405
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780.0000 -70.88039 -68.37203 2.50836 2.06914 -68.52272 670.38732
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785.0000 -70.88673 -68.68158 2.20514 2.07249 -68.49033 688.90400
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790.0000 -70.51912 -67.34158 3.17754 2.08849 -68.33588 697.72968
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795.0000 -70.88677 -68.15636 2.73041 2.15613 -67.68277 760.37053
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800.0000 -70.20456 -67.76941 2.43515 2.11756 -68.05521 683.22388
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805.0000 -71.19249 -68.49936 2.69312 2.11007 -68.12752 734.10347
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810.0000 -71.11902 -67.61349 3.50554 2.10871 -68.14062 696.49618
|
|
815.0000 -70.46876 -66.83941 3.62935 2.23734 -66.89868 854.49001
|
|
820.0000 -70.50612 -67.37798 3.12814 2.24837 -66.79220 814.12870
|
|
825.0000 -70.60618 -67.38145 3.22473 2.15171 -67.72543 772.02970
|
|
830.0000 -70.21767 -67.35844 2.85923 2.17259 -67.52390 772.67367
|
|
835.0000 -70.68986 -67.64637 3.04349 2.15098 -67.73247 738.73624
|
|
840.0000 -71.04713 -67.78358 3.26355 2.15728 -67.67164 731.43934
|
|
845.0000 -69.92371 -66.18949 3.73422 2.25073 -66.76940 872.87452
|
|
850.0000 -69.99657 -67.03302 2.96355 2.21931 -67.07277 783.45407
|
|
855.0000 -71.02208 -68.36075 2.66133 2.10696 -68.15749 700.58387
|
|
860.0000 -70.84633 -68.94999 1.89634 2.04987 -68.70874 674.26191
|
|
865.0000 -70.87210 -67.47472 3.39739 2.10829 -68.14469 719.44018
|
|
870.0000 -71.07347 -68.25716 2.81631 2.12008 -68.03089 716.95803
|
|
875.0000 -71.18808 -68.17793 3.01015 2.09427 -68.28007 682.13693
|
|
880.0000 -70.72441 -67.44911 3.27530 2.13860 -67.85201 705.78408
|
|
885.0000 -70.71731 -67.16109 3.55622 2.22588 -67.00934 803.62622
|
|
890.0000 -69.31918 -66.62253 2.69664 2.22018 -67.06435 822.80558
|
|
895.0000 -71.19472 -68.30152 2.89320 2.14361 -67.80366 740.95271
|
|
900.0000 -70.66953 -67.65699 3.01254 2.12812 -67.95321 680.02516
|
|
905.0000 -70.53253 -67.59661 2.93592 2.14572 -67.78325 733.08653
|
|
910.0000 -69.48920 -66.56307 2.92612 2.19444 -67.31292 803.33785
|
|
915.0000 -71.42402 -67.43526 3.98876 2.20314 -67.22896 819.36891
|
|
920.0000 -71.40891 -67.95678 3.45214 2.16303 -67.61622 762.62543
|
|
925.0000 -70.95115 -67.96375 2.98740 2.13148 -67.92076 752.04666
|
|
930.0000 -69.60568 -67.20671 2.39897 2.11641 -68.06632 721.67913
|
|
935.0000 -70.12740 -66.88801 3.23938 2.21127 -67.15042 771.56404
|
|
940.0000 -70.39510 -66.16336 4.23174 2.25642 -66.71449 839.07714
|
|
945.0000 -69.91884 -67.77623 2.14261 2.27026 -66.58086 881.90713
|
|
950.0000 -71.49846 -68.25452 3.24394 2.13170 -67.91863 734.78798
|
|
955.0000 -70.80329 -67.93498 2.86831 2.12768 -67.95748 732.00108
|
|
960.0000 -70.64768 -68.14746 2.50022 2.12324 -68.00031 709.86665
|
|
965.0000 -71.17486 -68.86080 2.31406 2.07872 -68.43018 641.51905
|
|
970.0000 -70.83722 -68.63705 2.20017 2.07839 -68.43341 679.21674
|
|
975.0000 -70.12948 -67.25761 2.87187 2.12508 -67.98255 686.35660
|
|
980.0000 -70.98002 -68.51382 2.46620 2.09052 -68.31628 689.98582
|
|
985.0000 -70.66961 -68.02798 2.64163 2.11321 -68.09719 736.21053
|
|
990.0000 -70.03460 -65.73862 4.29599 2.17875 -67.46440 756.26202
|
|
995.0000 -70.74833 -67.87068 2.87765 2.30446 -66.25070 861.64541
|
|
1000.0000 -71.11988 -67.94554 3.17435 2.15923 -67.65290 750.59015
|
|
MELTING PROCESS: loop number 5 T-loop= 849.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 849.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.56912 -2.49710 -1.43159
|
|
force_rgl> df(natom) -2.04112 2.38753 1.28718
|
|
1005.0000 -71.33459 -66.86394 4.47065 2.17336 -67.51647 780.68156
|
|
1010.0000 -70.45926 -67.19811 3.26116 2.26410 -66.64032 880.08197
|
|
1015.0000 -70.19960 -67.15825 3.04135 2.15402 -67.70320 785.99963
|
|
1020.0000 -70.12628 -66.33360 3.79268 2.24925 -66.78376 861.16169
|
|
1025.0000 -69.74499 -66.30529 3.43970 2.25422 -66.73574 869.47543
|
|
1030.0000 -70.01404 -66.48427 3.52977 2.27767 -66.50933 882.34529
|
|
1035.0000 -69.15042 -65.84349 3.30693 2.33709 -65.93562 911.93259
|
|
1040.0000 -70.38308 -67.85287 2.53021 2.21795 -67.08589 778.47337
|
|
1045.0000 -70.51352 -66.73433 3.77919 2.20086 -67.25097 843.58708
|
|
1050.0000 -71.04327 -68.14801 2.89526 2.14977 -67.74417 800.19972
|
|
1055.0000 -70.75356 -67.69080 3.06277 2.16676 -67.58013 734.72614
|
|
1060.0000 -69.75186 -65.33384 4.41802 2.30806 -66.21590 881.50591
|
|
1065.0000 -69.51581 -66.02195 3.49386 2.35079 -65.80342 873.33501
|
|
1070.0000 -70.01691 -66.46072 3.55619 2.30625 -66.23344 859.03914
|
|
1075.0000 -69.59944 -65.43591 4.16353 2.30230 -66.27157 826.15788
|
|
1080.0000 -69.23584 -66.61377 2.62207 2.31655 -66.13397 860.55971
|
|
1085.0000 -69.75687 -67.31393 2.44294 2.19415 -67.31575 768.33976
|
|
1090.0000 -70.35119 -66.96372 3.38747 2.26789 -66.60379 836.99730
|
|
1095.0000 -70.85979 -68.24297 2.61682 2.19121 -67.34410 792.11954
|
|
1100.0000 -70.61222 -67.66865 2.94356 2.13089 -67.92645 760.29994
|
|
1105.0000 -70.60297 -67.30922 3.29374 2.18197 -67.43333 793.46772
|
|
1110.0000 -71.25233 -67.18407 4.06826 2.16886 -67.55985 774.91869
|
|
1115.0000 -70.60479 -67.66875 2.93604 2.19764 -67.28204 810.50979
|
|
1120.0000 -70.15132 -66.60363 3.54770 2.17583 -67.49258 732.04140
|
|
1125.0000 -70.58152 -66.61589 3.96563 2.28571 -66.43176 872.34855
|
|
1130.0000 -70.71924 -67.85691 2.86232 2.17322 -67.51783 776.05078
|
|
1135.0000 -69.89266 -66.82487 3.06779 2.15602 -67.68385 767.43968
|
|
1140.0000 -70.22079 -67.16159 3.05921 2.28137 -66.47357 874.75310
|
|
1145.0000 -70.64621 -67.56959 3.07663 2.24671 -66.80822 877.20604
|
|
1150.0000 -68.78929 -65.55136 3.23794 2.29640 -66.32849 875.20482
|
|
1155.0000 -69.41479 -65.38599 4.02879 2.31669 -66.13258 911.88269
|
|
1160.0000 -68.93356 -65.94511 2.98845 2.35818 -65.73205 928.09178
|
|
1165.0000 -69.92317 -66.31689 3.60628 2.32184 -66.08293 883.44876
|
|
1170.0000 -69.86328 -67.08485 2.77842 2.25694 -66.70944 851.47710
|
|
1175.0000 -70.34659 -68.03191 2.31468 2.21537 -67.11084 798.92873
|
|
1180.0000 -68.99150 -65.41848 3.57301 2.25242 -66.75312 854.87396
|
|
1185.0000 -70.12295 -67.06249 3.06046 2.30286 -66.26617 897.91255
|
|
1190.0000 -69.71650 -66.06697 3.64953 2.25742 -66.70485 861.76648
|
|
1195.0000 -68.36181 -65.91731 2.44450 2.33458 -65.95991 889.92322
|
|
1200.0000 -70.14889 -65.44012 4.70877 2.32231 -66.07839 920.80258
|
|
1205.0000 -70.93531 -67.01142 3.92389 2.30059 -66.28806 902.89791
|
|
1210.0000 -69.00224 -65.80311 3.19913 2.24096 -66.86377 820.84308
|
|
1215.0000 -69.54468 -65.58386 3.96082 2.35434 -65.76907 981.00130
|
|
1220.0000 -68.96098 -65.90467 3.05631 2.31737 -66.12601 901.05834
|
|
1225.0000 -68.81744 -65.76210 3.05534 2.33223 -65.98253 913.38704
|
|
1230.0000 -70.44602 -67.18986 3.25617 2.26537 -66.62811 859.16817
|
|
1235.0000 -70.29725 -66.68009 3.61716 2.27557 -66.52963 907.01948
|
|
1240.0000 -70.30194 -67.18897 3.11297 2.22596 -67.00855 808.24056
|
|
1245.0000 -68.27229 -65.90287 2.36942 2.28477 -66.44080 871.85872
|
|
1250.0000 -69.13905 -66.44496 2.69409 2.33382 -65.96722 877.39312
|
|
MELTING PROCESS: loop number 6 T-loop= 949.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 949.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.25938 -1.02122 -1.87959
|
|
force_rgl> df(natom) -0.44338 -0.26947 2.27066
|
|
1255.0000 -69.23890 -64.93554 4.30336 2.35940 -65.72029 957.17269
|
|
1260.0000 -68.93474 -64.81290 4.12184 2.38910 -65.43347 935.88937
|
|
1265.0000 -68.59296 -65.50676 3.08620 2.42968 -65.04166 979.75253
|
|
1270.0000 -68.97998 -65.62924 3.35074 2.40950 -65.23656 952.13571
|
|
1275.0000 -69.06541 -65.56797 3.49744 2.42661 -65.07133 961.57137
|
|
1280.0000 -68.61906 -64.82009 3.79896 2.41119 -65.22022 965.64792
|
|
1285.0000 -67.99097 -63.58537 4.40560 2.56600 -63.72553 1157.88554
|
|
1290.0000 -68.58792 -64.27264 4.31528 2.52523 -64.11915 1086.30534
|
|
1295.0000 -69.16479 -66.21691 2.94788 2.43331 -65.00669 962.14361
|
|
1300.0000 -69.06389 -64.97333 4.09056 2.40708 -65.25987 939.09433
|
|
1305.0000 -69.83071 -66.06327 3.76744 2.39687 -65.35850 975.12805
|
|
1310.0000 -69.98611 -66.28700 3.69912 2.29990 -66.29468 819.92213
|
|
1315.0000 -68.93926 -65.90596 3.03330 2.32231 -66.07831 852.42814
|
|
1320.0000 -68.85854 -66.10125 2.75729 2.32417 -66.06040 889.32588
|
|
1325.0000 -68.82023 -65.51316 3.30707 2.39396 -65.38661 970.47781
|
|
1330.0000 -69.04761 -65.32283 3.72478 2.31985 -66.10212 884.17888
|
|
1335.0000 -69.23034 -66.64005 2.59028 2.34989 -65.81205 884.00756
|
|
1340.0000 -68.80222 -65.61559 3.18663 2.34558 -65.85369 940.61207
|
|
1345.0000 -70.02753 -66.49343 3.53410 2.26835 -66.59935 863.05173
|
|
1350.0000 -70.00084 -66.24081 3.76002 2.29922 -66.30128 859.55872
|
|
1355.0000 -70.19945 -66.37370 3.82575 2.35271 -65.78481 935.11709
|
|
1360.0000 -69.33600 -66.79924 2.53676 2.26747 -66.60778 853.46128
|
|
1365.0000 -69.38180 -66.40717 2.97463 2.28259 -66.46187 854.53365
|
|
1370.0000 -68.62491 -64.68511 3.93980 2.35033 -65.80782 928.08253
|
|
1375.0000 -69.41135 -65.96499 3.44636 2.39672 -65.35994 904.27390
|
|
1380.0000 -70.06558 -66.68207 3.38352 2.33266 -65.97842 923.99108
|
|
1385.0000 -69.41191 -66.62345 2.78846 2.20746 -67.18723 799.54480
|
|
1390.0000 -69.70682 -65.81399 3.89283 2.32626 -66.04019 966.29197
|
|
1395.0000 -69.01264 -64.47108 4.54155 2.40809 -65.25012 993.15920
|
|
1400.0000 -70.32151 -66.13543 4.18608 2.42881 -65.05006 1005.83248
|
|
1405.0000 -69.66046 -66.06634 3.59412 2.33718 -65.93473 990.80993
|
|
1410.0000 -68.51979 -65.90094 2.61885 2.25664 -66.71236 854.70740
|
|
1415.0000 -69.62085 -65.88412 3.73673 2.32439 -66.05830 893.93719
|
|
1420.0000 -69.42908 -66.30664 3.12244 2.33664 -65.93997 885.00923
|
|
1425.0000 -69.64560 -66.93604 2.70955 2.28515 -66.43712 852.59986
|
|
1430.0000 -68.83134 -65.73779 3.09355 2.27616 -66.52389 831.05196
|
|
1435.0000 -69.97373 -66.52824 3.44549 2.26775 -66.60516 825.51145
|
|
1440.0000 -68.75543 -65.18106 3.57437 2.30452 -66.25011 861.39518
|
|
1445.0000 -68.91482 -64.44762 4.46720 2.50452 -64.31909 1076.40730
|
|
1450.0000 -68.66210 -64.72606 3.93603 2.44106 -64.93182 995.14442
|
|
1455.0000 -69.63485 -66.28429 3.35056 2.36729 -65.64405 931.38616
|
|
1460.0000 -68.45422 -65.48120 2.97302 2.35375 -65.77478 882.08090
|
|
1465.0000 -69.64581 -64.24303 5.40278 2.45134 -64.83256 995.40822
|
|
1470.0000 -70.24520 -65.73798 4.50723 2.38571 -65.46623 975.68005
|
|
1475.0000 -70.53179 -66.96427 3.56752 2.34389 -65.86995 918.64997
|
|
1480.0000 -69.43186 -65.93112 3.50074 2.29104 -66.38029 846.72021
|
|
1485.0000 -68.88452 -65.71985 3.16467 2.38774 -65.44660 986.29269
|
|
1490.0000 -68.59123 -64.96092 3.63030 2.38031 -65.51831 907.16605
|
|
1495.0000 -68.30681 -64.40982 3.89699 2.50001 -64.36267 997.67427
|
|
1500.0000 -68.74762 -65.18470 3.56291 2.43139 -65.02518 975.57281
|
|
MELTING PROCESS: loop number 7 T-loop= 1049.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1049.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.39517 -2.11568 -0.64130
|
|
force_rgl> df(natom) -0.07598 -1.47788 1.26535
|
|
1505.0000 -70.56960 -67.00156 3.56803 2.32378 -66.06417 867.40364
|
|
1510.0000 -68.23611 -64.54188 3.69424 2.35836 -65.73029 937.59314
|
|
1515.0000 -68.55596 -64.94662 3.60933 2.49042 -64.45523 1051.61787
|
|
1520.0000 -69.15688 -65.45478 3.70210 2.39506 -65.37596 972.62071
|
|
1525.0000 -69.00741 -64.69474 4.31267 2.45213 -64.82495 1037.16129
|
|
1530.0000 -67.98976 -64.32324 3.66651 2.48116 -64.54471 1060.02007
|
|
1535.0000 -68.47940 -63.97150 4.50789 2.54707 -63.90834 1069.91073
|
|
1540.0000 -67.07853 -63.56844 3.51010 2.50486 -64.31582 1084.76787
|
|
1545.0000 -69.77970 -64.91543 4.86428 2.59793 -63.41725 1178.69255
|
|
1550.0000 -68.30752 -65.18569 3.12183 2.41159 -65.21640 973.06861
|
|
1555.0000 -67.56159 -64.01136 3.55022 2.55904 -63.79273 1135.30957
|
|
1560.0000 -68.57913 -65.42453 3.15460 2.50034 -64.35944 1056.46511
|
|
1565.0000 -68.15519 -64.78086 3.37433 2.41364 -65.19659 937.31785
|
|
1570.0000 -68.04015 -63.10182 4.93833 2.52026 -64.16717 1044.90241
|
|
1575.0000 -68.84780 -63.84088 5.00692 2.58074 -63.58319 1106.61069
|
|
1580.0000 -67.86113 -64.37845 3.48268 2.59929 -63.40409 1096.78898
|
|
1585.0000 -69.30375 -64.66925 4.63450 2.46488 -64.70186 1041.01467
|
|
1590.0000 -69.83317 -65.25334 4.57983 2.50407 -64.32351 1092.18372
|
|
1595.0000 -67.80046 -64.35305 3.44741 2.47628 -64.59182 1052.79189
|
|
1600.0000 -68.18215 -63.57930 4.60285 2.53521 -64.02286 1121.55197
|
|
1605.0000 -67.99651 -64.04254 3.95397 2.49057 -64.45385 1084.79151
|
|
1610.0000 -69.37951 -63.76559 5.61392 2.56510 -63.73428 1086.09960
|
|
1615.0000 -69.06803 -64.44152 4.62652 2.52067 -64.16322 1065.27603
|
|
1620.0000 -68.10206 -64.57524 3.52682 2.55441 -63.83741 1159.07788
|
|
1625.0000 -69.13468 -65.75285 3.38183 2.41966 -65.13847 1032.61892
|
|
1630.0000 -68.20668 -64.53106 3.67563 2.42736 -65.06405 997.63197
|
|
1635.0000 -67.70723 -62.81903 4.88820 2.54178 -63.95942 1079.69005
|
|
1640.0000 -69.26181 -63.35972 5.90209 2.64131 -62.99843 1173.32051
|
|
1645.0000 -68.35620 -64.19671 4.15949 2.55270 -63.85394 1108.86166
|
|
1650.0000 -68.53502 -64.65573 3.87929 2.48184 -64.53810 1074.32715
|
|
1655.0000 -68.80364 -64.98663 3.81702 2.43530 -64.98742 1001.71658
|
|
1660.0000 -68.50261 -65.40223 3.10038 2.37035 -65.61454 960.08442
|
|
1665.0000 -67.33951 -64.01118 3.32833 2.46927 -64.65947 1026.65470
|
|
1670.0000 -68.28667 -63.74459 4.54208 2.57242 -63.66353 1119.33242
|
|
1675.0000 -69.28752 -63.59852 5.68901 2.61882 -63.21558 1070.93916
|
|
1680.0000 -68.06608 -63.48264 4.58344 2.61704 -63.23277 1167.40429
|
|
1685.0000 -66.70040 -62.27386 4.42654 2.68143 -62.61111 1214.01420
|
|
1690.0000 -69.42092 -66.35641 3.06451 2.52647 -64.10723 1106.98097
|
|
1695.0000 -69.24324 -66.12842 3.11481 2.36338 -65.68183 953.36861
|
|
1700.0000 -67.98206 -63.75158 4.23048 2.46500 -64.70067 1046.46321
|
|
1705.0000 -68.47808 -65.01229 3.46579 2.50432 -64.32109 987.36881
|
|
1710.0000 -68.78288 -64.49354 4.28934 2.38756 -65.44832 957.21179
|
|
1715.0000 -69.15591 -65.20755 3.94836 2.53270 -64.04706 1083.67480
|
|
1720.0000 -69.89382 -65.37700 4.51682 2.41197 -65.21265 979.16219
|
|
1725.0000 -69.27742 -65.00658 4.27084 2.44237 -64.91919 983.22466
|
|
1730.0000 -67.88997 -64.07193 3.81804 2.51157 -64.25107 1106.65521
|
|
1735.0000 -68.18406 -64.11114 4.07292 2.52277 -64.14289 1058.89177
|
|
1740.0000 -68.22446 -64.48307 3.74139 2.54194 -63.95781 1083.10577
|
|
1745.0000 -66.84682 -63.47079 3.37602 2.56359 -63.74882 1071.13137
|
|
1750.0000 -68.89377 -64.70163 4.19214 2.52317 -64.13904 1036.49995
|
|
MELTING PROCESS: loop number 8 T-loop= 1149.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1149.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.32565 -2.65808 -1.77333
|
|
force_rgl> df(natom) -0.37054 -0.64106 1.41350
|
|
1755.0000 -68.44344 -63.96760 4.47584 2.53711 -64.00449 1109.21703
|
|
1760.0000 -67.44368 -64.28287 3.16081 2.62144 -63.19023 1143.75387
|
|
1765.0000 -67.66507 -63.12349 4.54158 2.64503 -62.96255 1200.77754
|
|
1770.0000 -65.94382 -60.70327 5.24056 2.78598 -61.60165 1286.47762
|
|
1775.0000 -66.18096 -61.18899 4.99197 2.83693 -61.10978 1252.35220
|
|
1780.0000 -68.58733 -63.86013 4.72720 2.72873 -62.15437 1211.39779
|
|
1785.0000 -68.85179 -63.43891 5.41287 2.62709 -63.13570 1204.94369
|
|
1790.0000 -68.34930 -64.44602 3.90328 2.54291 -63.94846 1087.91804
|
|
1795.0000 -66.79865 -62.72409 4.07456 2.58569 -63.53546 1121.44335
|
|
1800.0000 -68.22458 -63.93170 4.29288 2.62408 -63.16479 1151.55608
|
|
1805.0000 -68.12940 -63.89210 4.23730 2.59303 -63.46453 1144.62845
|
|
1810.0000 -69.29017 -65.78783 3.50235 2.45416 -64.80535 1005.01343
|
|
1815.0000 -67.74811 -63.08796 4.66016 2.50601 -64.30477 1115.41532
|
|
1820.0000 -67.81265 -63.08430 4.72835 2.63192 -63.08911 1169.79206
|
|
1825.0000 -69.05145 -64.04115 5.01030 2.57403 -63.64799 1147.49074
|
|
1830.0000 -67.36440 -62.97368 4.39072 2.61136 -63.28758 1150.36037
|
|
1835.0000 -68.21383 -64.45920 3.75463 2.61730 -63.23025 1167.62015
|
|
1840.0000 -68.12993 -63.80978 4.32015 2.49162 -64.44365 1065.39088
|
|
1845.0000 -67.14682 -62.62882 4.51800 2.63151 -63.09309 1084.93509
|
|
1850.0000 -68.69481 -63.94903 4.74578 2.61052 -63.29573 1141.01482
|
|
1855.0000 -67.90941 -63.52969 4.37972 2.56797 -63.70656 1155.64441
|
|
1860.0000 -68.24670 -63.88350 4.36320 2.53629 -64.01242 1077.62120
|
|
1865.0000 -66.24208 -63.15560 3.08647 2.52084 -64.16156 1060.62944
|
|
1870.0000 -66.78082 -62.14812 4.63270 2.67539 -62.66936 1250.29021
|
|
1875.0000 -67.43953 -63.96035 3.47918 2.62096 -63.19495 1192.25276
|
|
1880.0000 -68.02685 -64.33033 3.69652 2.53237 -64.05025 1065.54949
|
|
1885.0000 -68.30153 -64.71931 3.58222 2.53537 -64.02128 1072.66924
|
|
1890.0000 -68.41400 -63.81601 4.59800 2.51500 -64.21792 1055.80199
|
|
1895.0000 -67.30873 -63.23730 4.07143 2.52496 -64.12174 1104.89684
|
|
1900.0000 -68.11415 -62.29557 5.81858 2.65301 -62.88545 1278.22213
|
|
1905.0000 -68.13668 -63.74565 4.39103 2.60509 -63.34810 1211.43192
|
|
1910.0000 -68.32769 -63.99998 4.32771 2.49617 -64.39977 1011.98858
|
|
1915.0000 -66.67872 -61.92185 4.75687 2.55610 -63.82114 1133.44089
|
|
1920.0000 -66.33339 -61.98309 4.35030 2.70815 -62.35311 1258.13661
|
|
1925.0000 -68.46380 -63.09268 5.37112 2.68589 -62.56803 1231.35154
|
|
1930.0000 -66.62740 -61.93695 4.69046 2.67614 -62.66216 1219.02155
|
|
1935.0000 -67.30015 -62.55094 4.74921 2.78820 -61.58024 1316.16879
|
|
1940.0000 -67.47195 -63.27010 4.20184 2.64789 -62.93493 1261.10399
|
|
1945.0000 -69.00611 -64.91894 4.08718 2.52210 -64.14935 1123.48456
|
|
1950.0000 -68.47739 -63.93874 4.53866 2.48240 -64.53269 1003.05263
|
|
1955.0000 -68.05048 -63.90527 4.14521 2.60260 -63.37219 1228.72209
|
|
1960.0000 -67.35321 -64.08432 3.26889 2.55037 -63.87643 1083.40303
|
|
1965.0000 -68.15125 -63.60645 4.54481 2.55971 -63.78630 1102.97271
|
|
1970.0000 -68.25026 -63.94662 4.30364 2.54279 -63.94965 1139.72528
|
|
1975.0000 -67.45004 -62.50632 4.94372 2.52757 -64.09660 1062.79910
|
|
1980.0000 -68.43402 -63.30404 5.12998 2.59899 -63.40704 1172.70467
|
|
1985.0000 -68.05366 -63.94769 4.10597 2.55086 -63.87176 1112.22206
|
|
1990.0000 -68.14164 -63.00201 5.13963 2.62666 -63.13984 1186.53138
|
|
1995.0000 -69.63111 -64.07479 5.55632 2.55842 -63.79872 1109.01590
|
|
2000.0000 -68.12126 -63.22586 4.89541 2.52552 -64.11641 1131.57821
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 20.7105589 [s].
|
|
main_MD> Deallocating global variables
|