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_18.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 = 18 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: 18 1800
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main_MD> Size of nv and nvoiz: 18 1800
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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 = 18
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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> 8.9808376918231791E-002 0.13544297699270894 -0.11248819701358946 initial drift of cluster / NP1 for coalescence
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init> 0.31479256178815213 0.32587731190779284 0.32835350904463656 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8750486178812666E-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) -0.60357 -1.48202 2.05406
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force_rgl> df(natom) 1.23854 1.33105 1.11816
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preparo> THERMALIZATION PROCESS AT 304.19385310495841
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -41.576321589007783 1.1376075365116223 -42.713929125519407 3.9002136323470457E-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= 405.00000000000000
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main_MD> interactions number 1 at Temperature= 405.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.14141 -0.34953 0.91372
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force_rgl> df(natom) 1.29705 -0.34449 0.07337
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5.0000 -42.35040 -41.54090 0.80951 1.67492 -41.59618 336.90520
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10.0000 -42.22289 -41.27413 0.94876 1.70348 -41.40005 367.92125
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15.0000 -42.19052 -41.32973 0.86079 1.72161 -41.27548 393.56737
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20.0000 -42.05051 -40.78587 1.26465 1.78451 -40.84347 467.83519
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25.0000 -42.19517 -41.13491 1.06026 1.76969 -40.94529 457.85180
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30.0000 -41.95370 -41.05441 0.89929 1.74289 -41.12936 403.40030
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35.0000 -42.28689 -41.40325 0.88363 1.74856 -41.09042 419.43458
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40.0000 -42.08931 -41.29553 0.79378 1.69842 -41.43475 340.54111
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45.0000 -42.27484 -40.93693 1.33791 1.74937 -41.08480 422.49135
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50.0000 -41.32363 -40.18069 1.14294 1.79652 -40.76095 490.25232
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55.0000 -41.86954 -40.71438 1.15517 1.82929 -40.53591 546.88989
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60.0000 -41.74085 -40.90087 0.83998 1.79022 -40.80424 471.21098
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65.0000 -41.94758 -41.10852 0.83905 1.75431 -41.05091 412.60869
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70.0000 -42.02387 -41.00865 1.01523 1.76112 -41.00410 436.42051
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75.0000 -41.91678 -40.80278 1.11400 1.78596 -40.83350 477.33691
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80.0000 -42.07362 -41.11313 0.96049 1.74087 -41.14321 414.01718
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85.0000 -42.44671 -41.03656 1.41014 1.76163 -41.00059 455.52736
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90.0000 -42.28175 -41.19251 1.08925 1.75991 -41.01244 440.00892
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95.0000 -42.11224 -41.08590 1.02634 1.73757 -41.16585 427.95395
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100.0000 -41.99503 -41.29081 0.70422 1.73430 -41.18832 395.14141
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105.0000 -42.17107 -41.32947 0.84161 1.73750 -41.16639 419.98501
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110.0000 -41.94256 -41.19996 0.74260 1.71949 -41.29002 408.14452
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115.0000 -42.25369 -41.54210 0.71159 1.70964 -41.35768 384.64225
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120.0000 -42.16112 -41.44981 0.71130 1.68745 -41.51014 364.21152
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125.0000 -42.34369 -41.29856 1.04514 1.71332 -41.33245 382.87097
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130.0000 -42.18515 -41.43507 0.75008 1.69404 -41.46484 344.69924
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135.0000 -41.90582 -40.95854 0.94728 1.71511 -41.32012 373.82288
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140.0000 -42.01320 -40.99663 1.01657 1.78382 -40.84818 491.80991
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145.0000 -42.26044 -41.24126 1.01918 1.75246 -41.06362 439.57009
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150.0000 -42.38724 -41.33835 1.04889 1.73685 -41.17085 445.55765
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155.0000 -42.24430 -41.44797 0.79633 1.69216 -41.47774 344.54099
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160.0000 -41.86087 -41.01743 0.84343 1.70409 -41.39586 370.92674
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165.0000 -42.24188 -41.53625 0.70564 1.70149 -41.41368 378.58849
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170.0000 -42.50277 -41.37512 1.12765 1.67689 -41.58264 360.81301
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175.0000 -42.17211 -41.03805 1.13405 1.71609 -41.31341 406.13390
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180.0000 -42.22378 -41.16799 1.05579 1.75723 -41.03085 451.52110
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185.0000 -42.04748 -41.04218 1.00531 1.72338 -41.26337 388.45462
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190.0000 -42.42166 -41.39137 1.03029 1.74260 -41.13132 411.08407
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195.0000 -42.05275 -41.27671 0.77604 1.71115 -41.34733 362.86624
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200.0000 -42.24984 -41.21404 1.03580 1.71077 -41.34995 356.41717
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205.0000 -42.10190 -41.43733 0.66456 1.71315 -41.33362 388.34023
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210.0000 -42.09755 -41.12091 0.97664 1.73225 -41.20241 407.40206
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215.0000 -42.40150 -41.57145 0.83004 1.70014 -41.42294 389.53032
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220.0000 -42.31191 -41.22942 1.08249 1.69935 -41.42836 367.89772
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225.0000 -42.15313 -41.04826 1.10487 1.74395 -41.12206 431.84350
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230.0000 -41.92071 -40.86532 1.05538 1.75366 -41.05534 428.37361
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235.0000 -42.44573 -41.72837 0.71736 1.72264 -41.26841 393.45463
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240.0000 -42.18023 -41.07622 1.10401 1.69097 -41.48592 352.78961
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245.0000 -42.02444 -41.14293 0.88151 1.76902 -40.94990 458.27812
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250.0000 -42.23396 -41.34316 0.89080 1.72705 -41.23812 399.34916
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MELTING PROCESS: loop number 2 T-loop= 505.00000000000000
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main_MD> interactions number 2 at Temperature= 505.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.57183 3.44953 0.52562
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force_rgl> df(natom) -0.30723 -2.40692 1.38596
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255.0000 -41.40218 -40.52775 0.87443 1.75846 -41.02242 445.13430
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260.0000 -41.82413 -40.94309 0.88104 1.80300 -40.71645 506.21198
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265.0000 -41.86260 -40.98320 0.87939 1.77019 -40.94181 450.16549
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270.0000 -42.20994 -41.28219 0.92775 1.74931 -41.08526 418.79105
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275.0000 -42.06482 -40.86038 1.20443 1.76638 -40.96801 451.48058
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280.0000 -41.96822 -40.81298 1.15524 1.76556 -40.97364 443.76088
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285.0000 -41.91828 -40.59220 1.32608 1.78556 -40.83629 482.40008
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290.0000 -41.55218 -40.11372 1.43846 1.87093 -40.24995 560.30380
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295.0000 -41.87073 -40.47820 1.39253 1.84215 -40.44762 514.23166
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300.0000 -41.57597 -40.52160 1.05437 1.81877 -40.60819 515.07942
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305.0000 -41.62913 -40.51119 1.11794 1.79814 -40.74985 508.43585
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310.0000 -41.99965 -40.74420 1.25545 1.79459 -40.77424 473.90998
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315.0000 -42.25198 -40.77499 1.47699 1.76468 -40.97966 439.96134
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320.0000 -41.79930 -40.73523 1.06407 1.78954 -40.80895 477.53895
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325.0000 -41.42007 -40.52426 0.89581 1.82866 -40.54028 506.35399
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330.0000 -41.71867 -40.62028 1.09839 1.88475 -40.15503 553.05668
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335.0000 -41.64065 -40.47450 1.16615 1.82558 -40.56141 515.51707
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340.0000 -41.45088 -40.09665 1.35422 1.88496 -40.15355 575.23280
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345.0000 -41.40471 -40.00152 1.40319 1.89270 -40.10037 592.34685
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350.0000 -41.82696 -40.32866 1.49830 1.92096 -39.90628 659.14646
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355.0000 -42.11300 -40.97590 1.13710 1.79455 -40.77451 493.08117
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360.0000 -42.31358 -40.82087 1.49271 1.76921 -40.94853 442.83967
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365.0000 -41.70635 -40.15519 1.55116 1.83838 -40.47346 564.92470
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370.0000 -41.45407 -40.15654 1.29752 1.89374 -40.09323 606.76432
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375.0000 -41.78638 -40.51158 1.27480 1.88178 -40.17536 589.75199
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380.0000 -41.79571 -40.68723 1.10848 1.83133 -40.52191 523.25678
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385.0000 -41.65918 -40.48560 1.17358 1.78742 -40.82348 489.20029
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390.0000 -42.09770 -41.09846 0.99924 1.78663 -40.82890 486.84031
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395.0000 -42.09548 -40.73846 1.35702 1.75125 -41.07194 435.86617
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400.0000 -41.97307 -40.68276 1.29031 1.80671 -40.69101 510.90437
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405.0000 -41.93396 -40.98031 0.95365 1.79146 -40.79574 473.85073
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410.0000 -41.87212 -40.59557 1.27655 1.78660 -40.82911 454.00007
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415.0000 -41.90414 -40.66792 1.23623 1.80140 -40.72750 475.18185
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420.0000 -41.89964 -40.75324 1.14640 1.79682 -40.75895 512.21304
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425.0000 -42.37025 -41.38602 0.98423 1.75128 -41.07171 452.15366
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430.0000 -42.07596 -41.16155 0.91441 1.73263 -41.19978 398.54980
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435.0000 -42.10553 -41.06244 1.04309 1.75514 -41.04522 438.53201
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440.0000 -41.60709 -40.63158 0.97551 1.77027 -40.94128 462.73363
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445.0000 -41.74300 -40.45816 1.28484 1.79988 -40.73791 494.27268
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450.0000 -41.77778 -40.85012 0.92767 1.79268 -40.78736 484.26273
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455.0000 -42.23144 -40.78140 1.45004 1.75296 -41.06018 400.45108
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460.0000 -41.35310 -39.98991 1.36319 1.81190 -40.65533 497.69785
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465.0000 -41.72091 -41.02348 0.69743 1.81960 -40.60244 519.98737
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470.0000 -41.86820 -40.82585 1.04235 1.77469 -40.91090 468.42275
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475.0000 -42.14218 -40.71814 1.42404 1.76094 -41.00536 467.03410
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480.0000 -41.73371 -40.85575 0.87796 1.82595 -40.55884 520.27153
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485.0000 -42.00465 -40.75414 1.25052 1.78852 -40.81596 512.96726
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490.0000 -42.30280 -41.24698 1.05583 1.77850 -40.88478 479.27320
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495.0000 -41.93430 -41.04152 0.89277 1.73367 -41.19268 423.19668
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500.0000 -42.47846 -41.38528 1.09318 1.72883 -41.22589 405.39488
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MELTING PROCESS: loop number 3 T-loop= 605.00000000000000
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main_MD> interactions number 3 at Temperature= 605.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.46388 -0.80602 0.61437
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force_rgl> df(natom) -0.66004 -0.22187 2.84489
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505.0000 -42.05197 -40.71612 1.33585 1.76899 -40.95010 457.97610
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510.0000 -41.63353 -40.30446 1.32908 1.84876 -40.40219 514.85817
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515.0000 -41.06375 -39.64282 1.42094 1.92420 -39.88403 626.87476
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520.0000 -41.20534 -39.60392 1.60142 1.95809 -39.65128 673.06771
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525.0000 -41.62691 -40.14885 1.47805 1.91485 -39.94823 624.49297
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530.0000 -40.97493 -39.61249 1.36244 1.91065 -39.97709 618.07813
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535.0000 -41.36455 -39.83402 1.53053 1.92699 -39.86485 663.00162
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540.0000 -41.76539 -40.42046 1.34493 1.89725 -40.06913 632.55543
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545.0000 -41.78487 -40.21928 1.56559 1.83997 -40.46254 554.45880
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550.0000 -41.73576 -40.15210 1.58366 1.85650 -40.34901 547.25590
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555.0000 -41.24195 -40.18170 1.06025 1.85392 -40.36675 509.94549
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560.0000 -41.30367 -39.93268 1.37099 1.95581 -39.66695 680.31085
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565.0000 -41.59454 -40.01118 1.58336 1.91068 -39.97688 614.25605
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570.0000 -41.87062 -40.22085 1.64976 1.87096 -40.24968 574.08192
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575.0000 -40.94902 -40.13820 0.81082 1.89379 -40.09291 593.23844
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580.0000 -41.36444 -39.77568 1.58876 1.89019 -40.11760 613.14677
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585.0000 -41.59316 -40.22092 1.37224 1.92387 -39.88629 663.93625
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590.0000 -41.78395 -40.95757 0.82638 1.83535 -40.49428 551.06220
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595.0000 -41.78156 -40.48072 1.30085 1.80557 -40.69880 451.86543
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600.0000 -41.34332 -39.84030 1.50303 1.85247 -40.37672 525.76551
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605.0000 -42.17814 -41.07828 1.09985 1.81405 -40.64059 543.95738
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610.0000 -41.58482 -40.11852 1.46629 1.77311 -40.92176 473.39183
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615.0000 -41.64999 -40.23946 1.41053 1.88724 -40.13789 599.19567
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620.0000 -40.89729 -39.68785 1.20943 1.95331 -39.68408 648.43741
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625.0000 -40.86200 -39.29644 1.56556 1.96335 -39.61518 643.15648
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630.0000 -40.77442 -39.41368 1.36074 1.96153 -39.62767 664.18655
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635.0000 -41.07273 -39.41042 1.66231 1.98336 -39.47775 691.86849
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640.0000 -41.27708 -40.20372 1.07337 1.95976 -39.63979 672.60172
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645.0000 -41.35863 -39.54487 1.81376 1.90127 -40.04153 619.17530
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650.0000 -41.29513 -39.55330 1.74183 1.95831 -39.64978 662.70570
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655.0000 -41.96102 -40.03127 1.92974 1.93271 -39.82560 691.23406
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660.0000 -41.84351 -40.08558 1.75793 1.89536 -40.08209 609.98343
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665.0000 -41.00193 -39.62168 1.38025 1.93563 -39.80555 616.00345
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670.0000 -41.18574 -39.48613 1.69961 1.94721 -39.72600 668.22971
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675.0000 -41.39439 -39.95330 1.44110 1.98416 -39.47225 728.03174
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680.0000 -41.17039 -39.79251 1.37788 1.91176 -39.96951 594.20314
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685.0000 -41.50870 -40.02709 1.48161 1.92332 -39.89006 642.33147
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690.0000 -41.60226 -39.76253 1.83973 1.93257 -39.82654 660.26700
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695.0000 -41.66901 -40.69125 0.97776 1.81720 -40.61898 523.75899
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700.0000 -41.75680 -40.45132 1.30548 1.81359 -40.64377 536.13172
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705.0000 -41.66689 -40.79185 0.87503 1.85629 -40.35045 572.88720
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710.0000 -41.85889 -40.78349 1.07540 1.80559 -40.69872 494.70126
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715.0000 -41.98373 -40.67517 1.30856 1.79746 -40.75455 493.71287
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720.0000 -41.69670 -40.18945 1.50725 1.87035 -40.25389 620.84954
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725.0000 -41.56993 -40.32746 1.24247 1.87052 -40.25272 591.95442
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730.0000 -41.13510 -39.11936 2.01574 1.91244 -39.96481 658.29035
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735.0000 -41.04229 -39.55569 1.48659 2.02957 -39.16035 701.37426
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740.0000 -41.10578 -39.43560 1.67019 1.95008 -39.70627 631.12237
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745.0000 -41.20036 -39.88837 1.31200 1.95565 -39.66807 702.63087
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750.0000 -41.45786 -39.94962 1.50825 1.92436 -39.88294 650.06409
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MELTING PROCESS: loop number 4 T-loop= 705.00000000000000
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main_MD> interactions number 4 at Temperature= 705.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.38403 -1.79320 0.32624
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force_rgl> df(natom) -1.11974 1.31798 0.53137
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755.0000 -40.74085 -39.17027 1.57057 1.99505 -39.39742 724.55875
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760.0000 -41.45973 -40.06111 1.39862 2.00631 -39.32011 746.34165
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765.0000 -41.05564 -39.45040 1.60524 1.96139 -39.62863 681.29564
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770.0000 -41.35471 -39.83752 1.51719 1.93645 -39.79990 637.55888
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775.0000 -41.16489 -39.59161 1.57328 1.94310 -39.75425 677.76010
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780.0000 -41.19008 -39.39986 1.79022 1.98448 -39.47005 696.06097
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785.0000 -40.38739 -38.95569 1.43170 2.00481 -39.33041 764.28357
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790.0000 -41.39446 -39.66840 1.72606 2.02134 -39.21688 744.89790
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795.0000 -40.92419 -39.37935 1.54484 1.96424 -39.60903 686.50942
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800.0000 -40.67585 -39.10806 1.56780 2.02766 -39.17348 767.90646
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805.0000 -41.69948 -39.96472 1.73476 1.97303 -39.54869 703.97317
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810.0000 -41.15810 -39.22047 1.93763 1.94824 -39.71893 694.74509
|
|
815.0000 -40.31450 -38.49829 1.81621 2.08088 -38.80795 863.09663
|
|
820.0000 -40.90143 -38.99699 1.90444 2.06711 -38.90252 833.58553
|
|
825.0000 -41.48091 -39.94491 1.53600 1.98250 -39.48364 682.01732
|
|
830.0000 -41.10452 -39.67745 1.42707 1.97530 -39.53309 725.91035
|
|
835.0000 -41.90679 -40.29899 1.60780 1.94557 -39.73729 668.65501
|
|
840.0000 -41.33376 -39.35439 1.97937 1.96318 -39.61630 739.60466
|
|
845.0000 -41.02409 -39.37025 1.65384 2.01897 -39.23314 830.82675
|
|
850.0000 -40.89109 -39.30210 1.58898 2.03763 -39.10496 759.47505
|
|
855.0000 -40.74444 -39.11623 1.62821 2.06820 -38.89498 827.78846
|
|
860.0000 -40.86621 -39.18388 1.68234 2.03525 -39.12134 763.19838
|
|
865.0000 -40.85019 -39.57058 1.27961 2.01789 -39.24057 753.07536
|
|
870.0000 -41.21315 -39.31471 1.89844 2.00827 -39.30663 750.68128
|
|
875.0000 -40.72003 -39.07877 1.64126 2.03811 -39.10167 790.53215
|
|
880.0000 -40.92940 -39.42556 1.50384 2.05146 -39.01001 792.80249
|
|
885.0000 -41.24709 -39.53509 1.71200 1.97636 -39.52577 678.12198
|
|
890.0000 -41.22366 -39.54783 1.67583 1.99176 -39.42005 671.41459
|
|
895.0000 -40.90366 -39.07910 1.82455 2.00636 -39.31972 729.78924
|
|
900.0000 -40.47394 -39.11456 1.35938 2.03380 -39.13130 742.23962
|
|
905.0000 -41.20778 -39.46867 1.73911 1.96974 -39.57127 700.68538
|
|
910.0000 -41.35853 -39.94316 1.41537 1.94048 -39.77222 649.74934
|
|
915.0000 -41.65438 -40.01226 1.64212 1.96621 -39.59552 720.14326
|
|
920.0000 -40.87197 -39.50599 1.36597 1.94915 -39.71271 638.66595
|
|
925.0000 -40.88535 -38.87891 2.00644 2.05933 -38.95595 738.28506
|
|
930.0000 -41.55419 -39.38722 2.16697 2.03629 -39.11419 793.31280
|
|
935.0000 -41.10920 -39.63070 1.47850 1.96506 -39.60343 742.54592
|
|
940.0000 -40.87845 -39.19705 1.68140 1.97095 -39.56299 675.93569
|
|
945.0000 -41.11664 -38.67266 2.44399 2.08719 -38.76455 855.48694
|
|
950.0000 -40.99557 -39.36456 1.63101 2.03467 -39.12530 780.96651
|
|
955.0000 -41.35834 -39.38864 1.96970 1.99505 -39.39740 708.05706
|
|
960.0000 -41.43884 -39.85825 1.58059 1.97003 -39.56924 710.55052
|
|
965.0000 -41.18958 -39.93287 1.25672 1.93488 -39.81067 649.06367
|
|
970.0000 -41.82522 -40.31613 1.50908 1.91521 -39.94577 616.97801
|
|
975.0000 -41.32306 -39.26494 2.05812 1.95256 -39.68926 702.82501
|
|
980.0000 -41.31456 -39.71705 1.59751 1.96986 -39.57043 714.94583
|
|
985.0000 -40.88494 -39.75126 1.13368 1.99915 -39.36929 784.65231
|
|
990.0000 -41.39166 -40.05305 1.33861 1.88507 -40.15283 614.42687
|
|
995.0000 -41.67752 -40.23681 1.44070 1.91161 -39.97050 610.57879
|
|
1000.0000 -41.36939 -39.77187 1.59752 1.87804 -40.20107 597.31246
|
|
MELTING PROCESS: loop number 5 T-loop= 805.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 805.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.65921 -0.23885 -1.36548
|
|
force_rgl> df(natom) 1.07051 0.47805 -2.63361
|
|
1005.0000 -40.76498 -39.08949 1.67549 1.98377 -39.47489 717.45242
|
|
1010.0000 -41.30064 -39.91783 1.38281 1.99042 -39.42925 720.95801
|
|
1015.0000 -41.20017 -39.78368 1.41649 1.96583 -39.59810 764.79776
|
|
1020.0000 -40.44553 -39.02494 1.42060 1.93335 -39.82118 645.99614
|
|
1025.0000 -41.09403 -38.92181 2.17222 2.05111 -39.01239 746.26031
|
|
1030.0000 -41.00274 -38.69137 2.31137 2.09926 -38.68170 825.64149
|
|
1035.0000 -40.53988 -38.69888 1.84101 2.10365 -38.65153 877.40536
|
|
1040.0000 -41.45993 -39.75990 1.70003 2.05739 -38.96928 823.30710
|
|
1045.0000 -40.34914 -37.99465 2.35449 2.11156 -38.59718 890.83334
|
|
1050.0000 -40.93761 -38.76354 2.17406 2.15948 -38.26805 896.61335
|
|
1055.0000 -41.05554 -38.71305 2.34250 2.09301 -38.72462 867.33687
|
|
1060.0000 -40.97482 -39.16320 1.81163 2.04392 -39.06178 788.83840
|
|
1065.0000 -40.64756 -38.16569 2.48187 2.09941 -38.68067 822.38129
|
|
1070.0000 -40.27961 -38.17095 2.10866 2.13694 -38.42288 929.41444
|
|
1075.0000 -40.98238 -38.94154 2.04085 2.02239 -39.20963 779.71501
|
|
1080.0000 -40.96920 -39.11600 1.85321 2.00334 -39.34047 708.76555
|
|
1085.0000 -41.49532 -39.39107 2.10425 2.02896 -39.16452 771.35944
|
|
1090.0000 -41.20048 -39.54232 1.65816 2.00614 -39.32128 728.21702
|
|
1095.0000 -40.34385 -38.25553 2.08832 2.01505 -39.26005 769.11168
|
|
1100.0000 -40.67687 -38.46197 2.21490 2.15318 -38.31135 882.93349
|
|
1105.0000 -40.80000 -38.58471 2.21529 2.14752 -38.35025 917.62202
|
|
1110.0000 -40.45948 -38.27340 2.18608 2.16984 -38.19690 932.64281
|
|
1115.0000 -40.77621 -38.71441 2.06180 2.13871 -38.41076 914.54797
|
|
1120.0000 -40.90132 -38.80217 2.09915 2.07488 -38.84910 825.83803
|
|
1125.0000 -40.39693 -38.74912 1.64780 2.08776 -38.76065 795.88394
|
|
1130.0000 -40.69241 -38.48996 2.20246 2.15424 -38.30404 877.46564
|
|
1135.0000 -40.31109 -38.89719 1.41389 2.10801 -38.62160 853.21378
|
|
1140.0000 -40.80027 -38.81624 1.98403 2.09280 -38.72603 864.87167
|
|
1145.0000 -40.92455 -39.28341 1.64115 1.99844 -39.37416 722.10210
|
|
1150.0000 -40.72416 -38.95440 1.76975 1.98174 -39.48888 702.69962
|
|
1155.0000 -40.27040 -39.06166 1.20874 2.08581 -38.77406 800.36921
|
|
1160.0000 -41.59563 -39.27979 2.31584 2.03870 -39.09760 770.57832
|
|
1165.0000 -41.11589 -39.55667 1.55922 2.00689 -39.31613 798.18359
|
|
1170.0000 -41.54590 -40.22786 1.31805 1.91731 -39.93134 642.93000
|
|
1175.0000 -41.10874 -39.19733 1.91141 1.96425 -39.60896 703.48756
|
|
1180.0000 -40.89148 -39.49968 1.39179 2.02760 -39.17386 796.89440
|
|
1185.0000 -40.40791 -38.62005 1.78786 2.03541 -39.12022 795.69150
|
|
1190.0000 -40.21620 -38.39583 1.82037 2.14218 -38.38687 845.97039
|
|
1195.0000 -40.41625 -38.45596 1.96029 2.14647 -38.35740 918.15181
|
|
1200.0000 -40.55754 -38.44676 2.11079 2.16237 -38.24821 946.06192
|
|
1205.0000 -40.71787 -39.10543 1.61244 2.10097 -38.66997 873.69758
|
|
1210.0000 -41.42759 -39.92774 1.49984 1.96206 -39.62403 689.15759
|
|
1215.0000 -40.26009 -38.42196 1.83812 2.03071 -39.15250 749.55074
|
|
1220.0000 -39.97964 -38.25773 1.72190 2.10002 -38.67645 817.35228
|
|
1225.0000 -41.12917 -39.29111 1.83806 2.07947 -38.81761 785.66372
|
|
1230.0000 -40.99027 -39.47872 1.51155 2.06235 -38.93519 800.15260
|
|
1235.0000 -41.11223 -39.46822 1.64401 1.96055 -39.63441 632.29468
|
|
1240.0000 -40.45981 -38.91433 1.54548 2.06831 -38.89427 813.02391
|
|
1245.0000 -40.91374 -39.20722 1.70652 2.06287 -38.93162 797.10840
|
|
1250.0000 -41.06722 -39.33236 1.73486 2.00209 -39.34905 718.48188
|
|
MELTING PROCESS: loop number 6 T-loop= 905.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 905.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.60329 2.47824 -0.25220
|
|
force_rgl> df(natom) 1.59332 1.95492 0.44993
|
|
1255.0000 -39.79681 -38.18266 1.61415 2.09131 -38.73626 843.37537
|
|
1260.0000 -40.44180 -37.96390 2.47789 2.15638 -38.28940 905.39947
|
|
1265.0000 -40.49375 -38.79387 1.69987 2.17077 -38.19054 942.00358
|
|
1270.0000 -41.01823 -38.56179 2.45644 2.06993 -38.88316 786.59098
|
|
1275.0000 -40.86371 -38.69430 2.16941 2.13488 -38.43707 891.64962
|
|
1280.0000 -39.63166 -38.06242 1.56924 2.19227 -38.04283 926.06496
|
|
1285.0000 -39.21334 -37.15342 2.05992 2.25175 -37.63435 1031.66871
|
|
1290.0000 -40.10703 -37.41883 2.68820 2.32364 -37.14057 1104.87930
|
|
1295.0000 -40.95784 -38.83558 2.12226 2.16275 -38.24559 913.49776
|
|
1300.0000 -40.45927 -38.85942 1.59985 2.16369 -38.23914 936.93681
|
|
1305.0000 -41.44394 -39.53433 1.90961 2.08928 -38.75021 830.10893
|
|
1310.0000 -40.67002 -38.70604 1.96398 2.08103 -38.80691 809.90527
|
|
1315.0000 -40.50208 -38.48179 2.02029 2.04025 -39.08697 756.39452
|
|
1320.0000 -40.10021 -37.77067 2.32954 2.16738 -38.21385 936.44140
|
|
1325.0000 -40.94601 -38.68608 2.25993 2.13745 -38.41937 878.54777
|
|
1330.0000 -39.31584 -36.85809 2.45776 2.20208 -37.97550 891.19679
|
|
1335.0000 -39.25790 -36.83383 2.42406 2.33226 -37.08136 1074.76089
|
|
1340.0000 -39.89891 -37.57458 2.32433 2.26072 -37.57273 1030.48953
|
|
1345.0000 -40.40116 -37.92602 2.47514 2.10994 -38.60835 833.22699
|
|
1350.0000 -39.27154 -37.26464 2.00690 2.29061 -37.36747 1094.77142
|
|
1355.0000 -40.69512 -38.55993 2.13519 2.22701 -37.80423 991.34864
|
|
1360.0000 -40.40867 -38.75211 1.65656 2.13188 -38.45766 876.70133
|
|
1365.0000 -41.01518 -39.14329 1.87188 2.03639 -39.11346 756.45605
|
|
1370.0000 -40.69366 -38.85565 1.83801 2.09753 -38.69357 825.97341
|
|
1375.0000 -41.22092 -39.04450 2.17642 2.00611 -39.32146 727.09336
|
|
1380.0000 -40.44593 -38.19869 2.24724 2.14976 -38.33486 922.87620
|
|
1385.0000 -40.16750 -37.37007 2.79742 2.21901 -37.85919 961.06943
|
|
1390.0000 -40.10148 -37.89465 2.20684 2.32188 -37.15264 1106.95059
|
|
1395.0000 -41.32191 -39.39575 1.92616 2.09152 -38.73484 816.55805
|
|
1400.0000 -40.33760 -38.10522 2.23238 2.11162 -38.59680 852.03023
|
|
1405.0000 -39.82416 -37.65059 2.17357 2.18307 -38.10606 892.16893
|
|
1410.0000 -40.00475 -37.39033 2.61442 2.28186 -37.42755 1042.39141
|
|
1415.0000 -39.86216 -37.78584 2.07632 2.29026 -37.36981 990.82304
|
|
1420.0000 -39.98021 -38.23207 1.74814 2.22787 -37.79834 926.84524
|
|
1425.0000 -40.76528 -38.61683 2.14845 2.13355 -38.44617 951.97060
|
|
1430.0000 -40.62703 -38.63150 1.99553 2.13866 -38.41106 843.66951
|
|
1435.0000 -40.06556 -38.45625 1.60931 2.08590 -38.77343 815.99708
|
|
1440.0000 -40.04399 -38.53333 1.51066 2.13351 -38.44642 865.70554
|
|
1445.0000 -40.62473 -37.64980 2.97493 2.18359 -38.10250 983.81824
|
|
1450.0000 -40.43622 -38.32674 2.10948 2.22164 -37.84114 948.71391
|
|
1455.0000 -40.76994 -38.36719 2.40275 2.16698 -38.21658 901.28721
|
|
1460.0000 -39.58686 -36.26633 3.32053 2.25165 -37.63500 1036.11409
|
|
1465.0000 -39.18540 -37.06903 2.11637 2.44490 -36.30770 1222.10283
|
|
1470.0000 -40.11601 -38.36705 1.74896 2.30019 -37.30166 1037.50665
|
|
1475.0000 -40.90284 -38.97549 1.92735 2.14553 -38.36390 915.39017
|
|
1480.0000 -40.86295 -38.87574 1.98722 2.09293 -38.72519 859.60561
|
|
1485.0000 -39.84056 -37.79174 2.04882 2.07436 -38.85271 826.55352
|
|
1490.0000 -39.19076 -37.18554 2.00522 2.25665 -37.60070 1060.93620
|
|
1495.0000 -39.61263 -37.40737 2.20526 2.31723 -37.18458 1020.30772
|
|
1500.0000 -39.90808 -38.01786 1.89022 2.20530 -37.95334 980.54822
|
|
MELTING PROCESS: loop number 7 T-loop= 1005.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1005.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.35958 -4.46826 -2.32883
|
|
force_rgl> df(natom) 1.34259 -1.07291 -0.21203
|
|
1505.0000 -40.47738 -38.33664 2.14075 2.20240 -37.97326 976.67038
|
|
1510.0000 -40.49166 -38.32297 2.16869 2.07042 -38.87976 844.28286
|
|
1515.0000 -40.81089 -38.16301 2.64788 2.16389 -38.23781 924.24469
|
|
1520.0000 -40.61029 -38.09671 2.51358 2.15757 -38.28122 954.29393
|
|
1525.0000 -40.06118 -37.18683 2.87435 2.26405 -37.54984 1087.05343
|
|
1530.0000 -39.72989 -37.09201 2.63788 2.36808 -36.83537 1161.78177
|
|
1535.0000 -39.23959 -37.71071 1.52888 2.24911 -37.65247 926.65504
|
|
1540.0000 -40.03915 -37.45383 2.58532 2.29529 -37.33531 949.45614
|
|
1545.0000 -40.49870 -37.44878 3.04992 2.25653 -37.60147 1116.20834
|
|
1550.0000 -39.81842 -37.40169 2.41673 2.29255 -37.35414 1125.44502
|
|
1555.0000 -39.51169 -36.62679 2.88491 2.41001 -36.54740 1201.68813
|
|
1560.0000 -39.29948 -37.45945 1.84003 2.35460 -36.92792 1119.43859
|
|
1565.0000 -39.47512 -37.24746 2.22765 2.29781 -37.31798 1022.85039
|
|
1570.0000 -39.35633 -37.14902 2.20732 2.37437 -36.79218 1127.50093
|
|
1575.0000 -39.76698 -37.25274 2.51424 2.26531 -37.54121 964.54485
|
|
1580.0000 -39.39907 -37.08333 2.31573 2.28211 -37.42584 999.74703
|
|
1585.0000 -39.20161 -36.98149 2.22011 2.39994 -36.61650 1131.40128
|
|
1590.0000 -39.65156 -37.12310 2.52846 2.31276 -37.21533 1045.07090
|
|
1595.0000 -39.23942 -37.20315 2.03626 2.23756 -37.73180 1073.99947
|
|
1600.0000 -38.29648 -36.47171 1.82477 2.33724 -37.04716 1086.76277
|
|
1605.0000 -39.03015 -36.20158 2.82857 2.44155 -36.33075 1192.77860
|
|
1610.0000 -39.08287 -36.52171 2.56115 2.38136 -36.74412 1140.93872
|
|
1615.0000 -39.83126 -37.26861 2.56265 2.31225 -37.21879 1013.28930
|
|
1620.0000 -39.78603 -37.59852 2.18751 2.28791 -37.38601 1094.45070
|
|
1625.0000 -39.97978 -37.51138 2.46840 2.22884 -37.79172 963.73544
|
|
1630.0000 -40.83032 -38.67687 2.15345 2.08245 -38.79714 804.48785
|
|
1635.0000 -40.51218 -38.62365 1.88854 2.14946 -38.33693 901.50924
|
|
1640.0000 -39.18453 -37.46308 1.72145 2.16362 -38.23967 895.79171
|
|
1645.0000 -39.77937 -37.25608 2.52329 2.25918 -37.58334 983.62144
|
|
1650.0000 -40.69125 -37.30558 3.38568 2.31172 -37.22244 1129.00249
|
|
1655.0000 -40.34204 -37.86544 2.47660 2.26456 -37.54635 1095.07107
|
|
1660.0000 -40.79757 -38.98754 1.81003 2.05868 -38.96037 781.55168
|
|
1665.0000 -39.83147 -37.83146 2.00002 2.10621 -38.63396 856.59669
|
|
1670.0000 -40.58056 -38.20646 2.37409 2.21878 -37.86082 1002.90419
|
|
1675.0000 -40.35351 -38.20075 2.15276 2.19790 -38.00418 957.70377
|
|
1680.0000 -40.84646 -38.62604 2.22042 2.11400 -38.58044 861.74622
|
|
1685.0000 -40.53013 -37.69132 2.83881 2.21267 -37.90273 973.82653
|
|
1690.0000 -39.89715 -37.52088 2.37627 2.25112 -37.63865 1055.30923
|
|
1695.0000 -40.21143 -37.63659 2.57485 2.27172 -37.49719 986.40038
|
|
1700.0000 -39.32602 -37.45942 1.86660 2.34188 -37.01531 1172.35950
|
|
1705.0000 -39.31118 -36.89239 2.41878 2.27177 -37.49682 951.89356
|
|
1710.0000 -39.70099 -37.59286 2.10813 2.29307 -37.35052 1051.28465
|
|
1715.0000 -40.50414 -37.82429 2.67985 2.26938 -37.51324 1026.22245
|
|
1720.0000 -41.07170 -38.50259 2.56911 2.16659 -38.21922 991.15939
|
|
1725.0000 -40.65848 -37.86001 2.79846 2.20900 -37.92795 1018.98846
|
|
1730.0000 -40.00370 -37.30899 2.69472 2.24336 -37.69197 1071.11778
|
|
1735.0000 -40.58592 -36.79591 3.79000 2.36926 -36.82724 1162.04510
|
|
1740.0000 -39.04158 -36.35473 2.68685 2.36061 -36.88664 1098.54877
|
|
1745.0000 -40.77990 -38.48509 2.29481 2.21595 -37.88021 912.43279
|
|
1750.0000 -40.38850 -38.15367 2.23483 2.12762 -38.48691 827.93427
|
|
MELTING PROCESS: loop number 8 T-loop= 1105.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1105.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.46806 -0.03108 -0.45170
|
|
force_rgl> df(natom) 2.56226 1.86701 0.75710
|
|
1755.0000 -39.89203 -36.25322 3.63881 2.33129 -37.08806 1114.43834
|
|
1760.0000 -39.70638 -37.18684 2.51954 2.33465 -37.06499 1145.66061
|
|
1765.0000 -38.65567 -35.81914 2.83653 2.46955 -36.13843 1264.34159
|
|
1770.0000 -40.07732 -37.19109 2.88623 2.39758 -36.63274 1147.71452
|
|
1775.0000 -39.57477 -36.78691 2.78786 2.36288 -36.87104 1098.61776
|
|
1780.0000 -38.76800 -36.10277 2.66523 2.42981 -36.41140 1148.01645
|
|
1785.0000 -38.86401 -36.80202 2.06199 2.45957 -36.20699 1218.28145
|
|
1790.0000 -39.12177 -35.04763 4.07414 2.40844 -36.55813 1131.38995
|
|
1795.0000 -39.81271 -36.68517 3.12754 2.52256 -35.77431 1446.83808
|
|
1800.0000 -39.57671 -36.83337 2.74334 2.39952 -36.61942 1173.84950
|
|
1805.0000 -38.88267 -36.34586 2.53682 2.45585 -36.23255 1213.23773
|
|
1810.0000 -38.95724 -37.18527 1.77197 2.50264 -35.91116 1312.89661
|
|
1815.0000 -39.42096 -37.97703 1.44393 2.32247 -37.14859 1054.62748
|
|
1820.0000 -40.19836 -37.32870 2.86967 2.24094 -37.70860 1013.24964
|
|
1825.0000 -38.78683 -35.87288 2.91395 2.37062 -36.81792 1147.85480
|
|
1830.0000 -39.41174 -36.73249 2.67925 2.37297 -36.80178 1144.04336
|
|
1835.0000 -39.89233 -37.46900 2.42333 2.28528 -37.40407 1099.69786
|
|
1840.0000 -38.55930 -36.66155 1.89775 2.30251 -37.28572 1024.43336
|
|
1845.0000 -39.20266 -36.30620 2.89647 2.38771 -36.70053 1177.31342
|
|
1850.0000 -39.30686 -37.07365 2.23321 2.45488 -36.23919 1266.92503
|
|
1855.0000 -40.31099 -37.66249 2.64851 2.29641 -37.32761 1040.93780
|
|
1860.0000 -40.13291 -37.28577 2.84714 2.25298 -37.62588 1036.31034
|
|
1865.0000 -39.00645 -36.32567 2.68078 2.27451 -37.47800 1035.80803
|
|
1870.0000 -38.99043 -36.30708 2.68335 2.41166 -36.53602 1105.81647
|
|
1875.0000 -38.92782 -35.31887 3.60894 2.38862 -36.69430 1193.67464
|
|
1880.0000 -39.20017 -36.73217 2.46800 2.39224 -36.66944 1145.16785
|
|
1885.0000 -40.34748 -37.75736 2.59012 2.28696 -37.39250 1068.63344
|
|
1890.0000 -41.22538 -39.14810 2.07728 2.09799 -38.69038 851.86537
|
|
1895.0000 -40.39412 -38.53669 1.85743 2.20383 -37.96349 967.10390
|
|
1900.0000 -40.54295 -38.10072 2.44223 2.15286 -38.31357 894.73520
|
|
1905.0000 -40.13448 -37.24916 2.88532 2.15100 -38.32629 900.89231
|
|
1910.0000 -40.89782 -38.01160 2.88622 2.26499 -37.54338 1049.16340
|
|
1915.0000 -38.70974 -35.78060 2.92914 2.28428 -37.41094 1099.96031
|
|
1920.0000 -39.65538 -36.30616 3.34922 2.51324 -35.83834 1384.84129
|
|
1925.0000 -40.14388 -37.98660 2.15728 2.33408 -37.06887 1000.41191
|
|
1930.0000 -40.43077 -38.20847 2.22230 2.15147 -38.32310 890.42905
|
|
1935.0000 -39.73253 -37.34522 2.38730 2.22565 -37.81363 937.38468
|
|
1940.0000 -39.49232 -37.30469 2.18764 2.36624 -36.84800 1123.14930
|
|
1945.0000 -40.54389 -37.61165 2.93223 2.32508 -37.13072 1058.52703
|
|
1950.0000 -40.11904 -37.35466 2.76438 2.30323 -37.28074 1150.84807
|
|
1955.0000 -39.60556 -36.74498 2.86058 2.32531 -37.12908 1135.79236
|
|
1960.0000 -39.06837 -36.31107 2.75730 2.40049 -36.61276 1164.85218
|
|
1965.0000 -40.48085 -38.20571 2.27514 2.27144 -37.49911 1022.54099
|
|
1970.0000 -39.67817 -36.94028 2.73789 2.29507 -37.33677 1068.80917
|
|
1975.0000 -39.94913 -37.65704 2.29209 2.23636 -37.74006 999.59238
|
|
1980.0000 -39.29922 -36.80973 2.48949 2.32056 -37.16170 1086.05107
|
|
1985.0000 -39.10031 -36.94269 2.15762 2.28363 -37.41537 1075.07192
|
|
1990.0000 -38.64202 -35.90149 2.74052 2.48225 -36.05119 1198.62492
|
|
1995.0000 -39.49587 -36.62116 2.87471 2.39899 -36.62305 1153.05470
|
|
2000.0000 -38.54958 -36.27379 2.27579 2.44319 -36.31948 1240.20699
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 33.8374538 [s].
|
|
main_MD> Deallocating global variables
|