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_78.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 = 78 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: 78 7800
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main_MD> Size of nv and nvoiz: 78 7800
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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 = 78
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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> 6.6472266430866497E-002 -1.8172565518792083E-003 3.6347211502269570E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32763938455397668 0.33355082814069675 0.29468680699944622 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9414959530993337E-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) -3.37714 0.94221 2.44407
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force_rgl> df(natom) -0.05661 1.09372 -1.86708
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preparo> THERMALIZATION PROCESS AT 327.09999996210144
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -196.39717933976070 3.4732797808230362 -199.87045912058375 3.9016825877532943E-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= 427.00000000000000
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main_MD> interactions number 1 at Temperature= 427.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.05082 0.12264 -0.71931
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force_rgl> df(natom) 1.91384 2.54533 2.27411
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5.0000 -198.86932 -194.93240 3.93693 1.88371 -195.71169 363.68177
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10.0000 -197.75861 -193.69333 4.06528 1.94711 -194.55424 404.62219
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15.0000 -197.92143 -193.48252 4.43891 2.00891 -193.42608 452.65131
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20.0000 -198.03229 -193.75707 4.27522 1.98859 -193.79713 438.18307
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25.0000 -198.55634 -194.15955 4.39679 1.95830 -194.35012 420.49232
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30.0000 -198.96854 -194.76980 4.19874 1.97837 -193.98363 435.39521
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35.0000 -199.01322 -194.28904 4.72418 1.97138 -194.11120 430.92078
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40.0000 -199.23007 -195.37470 3.85538 1.95222 -194.46106 425.87908
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45.0000 -198.85411 -194.85361 4.00049 1.90318 -195.35637 379.77842
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50.0000 -198.89634 -194.72506 4.17128 1.93264 -194.81842 401.79911
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55.0000 -198.71591 -194.11845 4.59746 1.96081 -194.30430 420.99452
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60.0000 -198.56328 -193.66999 4.89329 1.99079 -193.75687 449.57414
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65.0000 -198.14147 -193.73696 4.40452 1.98862 -193.79653 438.90711
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70.0000 -198.24371 -193.87564 4.36808 1.97337 -194.07489 438.03713
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75.0000 -198.26517 -193.97940 4.28577 1.96510 -194.22583 428.48911
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80.0000 -198.69886 -194.16041 4.53846 1.97959 -193.96146 438.96231
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85.0000 -198.35358 -194.18389 4.16969 1.94633 -194.56855 411.53418
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90.0000 -198.62013 -193.96673 4.65339 1.96383 -194.24900 418.49541
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95.0000 -198.66703 -194.28437 4.38266 1.99638 -193.65484 443.05231
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100.0000 -198.25669 -193.58931 4.66738 1.97581 -194.03038 441.94070
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105.0000 -198.57136 -194.28737 4.28399 2.00137 -193.56381 472.96407
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110.0000 -198.69627 -194.12908 4.56719 1.96179 -194.28639 443.29602
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115.0000 -198.81088 -194.54095 4.26993 1.95774 -194.36034 431.67916
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120.0000 -199.31456 -195.12446 4.19010 1.92868 -194.89073 410.76489
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125.0000 -198.46166 -193.96639 4.49528 1.96135 -194.29443 442.54550
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130.0000 -198.96492 -193.93104 5.03388 1.97715 -194.00588 457.56602
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135.0000 -199.13761 -194.46365 4.67397 1.95765 -194.36196 444.34944
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140.0000 -199.01513 -194.45974 4.55539 1.95045 -194.49338 435.65688
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145.0000 -199.07611 -194.96326 4.11285 1.94179 -194.65146 431.68782
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150.0000 -198.58439 -194.66377 3.92062 1.92782 -194.90653 424.71496
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155.0000 -199.50037 -195.48770 4.01267 1.93113 -194.84611 417.26886
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160.0000 -198.83338 -194.77900 4.05439 1.93933 -194.69643 424.32017
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165.0000 -199.23558 -194.50009 4.73549 1.93480 -194.77898 422.21691
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170.0000 -199.17775 -194.23057 4.94718 1.93051 -194.85741 413.43389
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175.0000 -198.90703 -194.70993 4.19710 1.95650 -194.38298 431.46533
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180.0000 -199.00847 -194.06610 4.94237 1.94568 -194.58044 424.65107
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185.0000 -199.63474 -195.04284 4.59190 1.91871 -195.07270 400.74738
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190.0000 -199.40761 -195.89553 3.51208 1.90323 -195.35545 401.42646
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195.0000 -198.47584 -194.65613 3.81971 1.90322 -195.35550 397.67655
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200.0000 -197.85086 -193.80527 4.04559 1.95956 -194.32711 436.50073
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205.0000 -198.46515 -194.16361 4.30154 1.98229 -193.91207 455.95962
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210.0000 -197.93139 -194.14792 3.78347 1.96667 -194.19720 437.14954
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215.0000 -198.17939 -193.65621 4.52318 1.97587 -194.02929 451.96361
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220.0000 -199.62933 -195.08114 4.54819 1.96407 -194.24469 438.31937
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225.0000 -199.29930 -195.57841 3.72089 1.91435 -195.15238 407.99910
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230.0000 -198.72741 -195.12061 3.60680 1.90554 -195.31320 397.56572
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235.0000 -199.32538 -194.87319 4.45220 1.93150 -194.83921 419.08220
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240.0000 -198.81382 -194.21504 4.59879 1.95090 -194.48505 430.24889
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245.0000 -198.70570 -194.10649 4.59921 1.98990 -193.77322 457.91748
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250.0000 -199.68996 -195.20169 4.48827 1.96716 -194.18837 452.00286
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MELTING PROCESS: loop number 2 T-loop= 527.00000000000000
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main_MD> interactions number 2 at Temperature= 527.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.40087 -2.07452 0.07080
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force_rgl> df(natom) 1.13870 -0.42978 -2.08940
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255.0000 -197.77396 -192.76865 5.00531 1.97054 -194.12663 464.77158
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260.0000 -197.12110 -192.24530 4.87581 2.05665 -192.55467 518.49253
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265.0000 -197.03609 -191.13806 5.89802 2.09756 -191.80771 538.02251
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270.0000 -196.53406 -191.15869 5.37537 2.10508 -191.67041 542.92010
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275.0000 -196.20133 -191.05994 5.14138 2.12785 -191.25473 553.14713
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280.0000 -197.61161 -192.78950 4.82211 2.11818 -191.43124 561.21800
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285.0000 -197.26795 -190.85203 6.41592 2.09958 -191.77094 550.07866
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290.0000 -196.27467 -190.66824 5.60644 2.12380 -191.32866 560.07208
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295.0000 -195.92679 -190.48913 5.43765 2.13932 -191.04533 538.86480
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300.0000 -195.84867 -190.66819 5.18047 2.14954 -190.85887 529.86314
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305.0000 -195.41013 -190.19446 5.21567 2.16975 -190.48980 548.60537
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310.0000 -195.91030 -190.66470 5.24561 2.16411 -190.59276 538.89719
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315.0000 -195.97791 -190.92064 5.05727 2.16067 -190.65567 553.22948
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320.0000 -196.79538 -190.78929 6.00609 2.14473 -190.94671 561.01406
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325.0000 -196.83596 -191.12799 5.70797 2.12781 -191.25547 543.62624
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330.0000 -196.08610 -190.21122 5.87488 2.13945 -191.04308 544.30120
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335.0000 -196.50658 -191.42062 5.08595 2.14531 -190.93599 542.46789
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340.0000 -197.48592 -191.52257 5.96335 2.10305 -191.70752 515.20665
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345.0000 -196.90105 -192.20299 4.69806 2.08368 -192.06112 489.51042
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350.0000 -196.92599 -191.90359 5.02240 2.09550 -191.84529 500.84413
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355.0000 -196.68583 -191.33520 5.35063 2.09393 -191.87398 521.88658
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360.0000 -195.97789 -191.11153 4.86635 2.11912 -191.41408 528.12407
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365.0000 -196.13692 -190.68248 5.45444 2.14947 -190.86014 552.93748
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370.0000 -197.11021 -191.08175 6.02847 2.15047 -190.84184 554.19641
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375.0000 -196.94785 -191.97614 4.97171 2.12891 -191.23544 532.96894
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380.0000 -196.21497 -191.35106 4.86391 2.10629 -191.64832 506.33617
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385.0000 -196.44914 -191.67016 4.77898 2.14805 -190.88601 543.38049
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390.0000 -195.71249 -191.05136 4.66113 2.13147 -191.18877 523.82870
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395.0000 -196.69799 -191.44392 5.25407 2.11952 -191.40694 524.88772
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400.0000 -196.53444 -191.83497 4.69947 2.11155 -191.55241 488.04387
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405.0000 -195.80273 -190.09177 5.71096 2.14964 -190.85696 530.89768
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410.0000 -194.71964 -189.35979 5.35985 2.22544 -189.47323 561.08171
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415.0000 -195.90751 -190.11218 5.79532 2.21062 -189.74386 564.39142
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420.0000 -196.30606 -190.99293 5.31313 2.22980 -189.39361 585.28821
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425.0000 -196.73529 -191.26624 5.46904 2.12538 -191.29986 502.51710
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430.0000 -196.97258 -191.86421 5.10837 2.11631 -191.46556 499.33588
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435.0000 -196.84899 -191.65269 5.19630 2.09274 -191.89581 487.85198
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440.0000 -197.07250 -192.44745 4.62505 2.09736 -191.81137 510.27433
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445.0000 -197.53800 -193.23468 4.30332 2.03584 -192.93455 477.47184
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450.0000 -197.18299 -191.59879 5.58421 2.04910 -192.69239 484.55355
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455.0000 -198.31518 -193.67204 4.64314 2.06793 -192.34862 492.49712
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460.0000 -197.03504 -192.32658 4.70846 2.04386 -192.78813 482.32153
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465.0000 -196.45523 -191.17285 5.28239 2.08901 -191.96380 495.54302
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470.0000 -195.53916 -190.00603 5.53313 2.16640 -190.55103 552.39555
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475.0000 -196.51597 -191.22043 5.29554 2.14691 -190.90683 547.94612
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480.0000 -195.98314 -191.28833 4.69481 2.12936 -191.22729 525.55164
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485.0000 -196.02292 -191.44016 4.58277 2.11141 -191.55491 511.35124
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490.0000 -197.16955 -192.24454 4.92501 2.09666 -191.82411 508.06703
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495.0000 -197.57066 -192.53095 5.03971 2.06445 -192.41212 499.30378
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500.0000 -197.93905 -193.12994 4.80911 2.05656 -192.55624 495.10910
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MELTING PROCESS: loop number 3 T-loop= 627.00000000000000
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main_MD> interactions number 3 at Temperature= 627.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.49002 1.87127 -0.62516
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force_rgl> df(natom) 1.26097 1.45076 0.76277
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505.0000 -197.23854 -190.99382 6.24472 2.06266 -192.44487 507.50326
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510.0000 -195.77678 -189.54022 6.23656 2.19396 -190.04797 602.50751
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515.0000 -195.70078 -190.06814 5.63264 2.20653 -189.81839 570.20716
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520.0000 -193.96108 -187.77263 6.18844 2.23292 -189.33659 575.15476
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525.0000 -193.11833 -187.13062 5.98770 2.37476 -186.74733 682.42433
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530.0000 -193.85992 -187.24802 6.61190 2.36882 -186.85575 674.79596
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535.0000 -194.08625 -187.01392 7.07232 2.33517 -187.47012 665.89487
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540.0000 -194.50189 -187.50743 6.99446 2.30601 -188.00243 650.35801
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545.0000 -194.61903 -188.69912 5.91991 2.29684 -188.16971 620.67001
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550.0000 -193.79857 -188.40570 5.39287 2.28661 -188.35650 610.49740
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555.0000 -194.41788 -187.46680 6.95108 2.32387 -187.67631 648.23171
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560.0000 -194.47105 -189.12086 5.35019 2.29636 -188.17849 628.76654
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565.0000 -195.10723 -189.22532 5.88191 2.25862 -188.86748 600.19634
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570.0000 -193.89682 -187.29512 6.60170 2.30085 -188.09665 641.21790
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575.0000 -193.00760 -186.64862 6.35897 2.34715 -187.25129 661.40791
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580.0000 -193.76680 -187.28117 6.48564 2.36667 -186.89490 686.36356
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585.0000 -194.82636 -187.82436 7.00200 2.34087 -187.36593 650.73744
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590.0000 -195.72389 -187.95059 7.77329 2.34129 -187.35840 627.37696
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595.0000 -194.74002 -188.85363 5.88639 2.30540 -188.01359 636.33909
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600.0000 -194.54543 -187.77174 6.77369 2.28667 -188.35542 650.08250
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605.0000 -194.54573 -189.05292 5.49280 2.29216 -188.25525 645.97395
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610.0000 -194.34696 -188.22449 6.12246 2.26393 -188.77060 610.60132
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615.0000 -193.34737 -187.46847 5.87890 2.31566 -187.82614 633.58442
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620.0000 -194.17913 -187.93732 6.24181 2.30554 -188.01091 614.59721
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625.0000 -192.93605 -186.66601 6.27004 2.32918 -187.57934 655.52896
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630.0000 -193.87315 -187.45973 6.41341 2.37649 -186.71568 664.41703
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635.0000 -193.84183 -187.06776 6.77407 2.35979 -187.02059 645.13688
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640.0000 -193.97499 -187.74798 6.22702 2.33470 -187.47863 636.87354
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645.0000 -195.09369 -188.90024 6.19344 2.30395 -188.03997 642.51584
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650.0000 -195.63186 -189.98156 5.65030 2.21094 -189.73788 567.55449
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655.0000 -195.07842 -188.86978 6.20864 2.22034 -189.56635 580.50362
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660.0000 -195.63290 -189.86986 5.76304 2.19811 -189.97220 565.51715
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665.0000 -195.99447 -189.66600 6.32847 2.21017 -189.75205 577.37042
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670.0000 -195.45092 -189.85809 5.59283 2.22274 -189.52255 604.61198
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675.0000 -195.71289 -190.45861 5.25427 2.19931 -189.95030 599.14722
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680.0000 -195.37164 -189.42966 5.94198 2.18972 -190.12525 564.80149
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685.0000 -195.56285 -188.56074 7.00211 2.22436 -189.49296 605.13123
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690.0000 -194.94059 -188.33772 6.60287 2.24286 -189.15516 618.61236
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695.0000 -194.85444 -188.33314 6.52130 2.30925 -187.94323 657.67421
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700.0000 -194.22791 -188.20721 6.02070 2.30829 -187.96081 639.86571
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705.0000 -195.12778 -188.99919 6.12859 2.30380 -188.04274 619.98461
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710.0000 -194.45131 -188.36163 6.08968 2.26488 -188.75325 594.39622
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715.0000 -194.42812 -188.38054 6.04758 2.27526 -188.56369 609.23474
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720.0000 -194.73783 -188.73081 6.00702 2.25251 -188.97904 581.40425
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725.0000 -194.21329 -187.58574 6.62756 2.30264 -188.06395 619.71868
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730.0000 -193.41661 -187.08603 6.33058 2.30668 -187.99022 618.91800
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735.0000 -192.60351 -186.96346 5.64004 2.34642 -187.26458 644.68567
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740.0000 -191.54552 -185.14946 6.39606 2.43793 -185.59417 704.17227
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745.0000 -193.16434 -186.80802 6.35632 2.42054 -185.91151 708.40159
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750.0000 -194.22162 -187.49626 6.72535 2.35662 -187.07845 653.20469
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MELTING PROCESS: loop number 4 T-loop= 727.00000000000000
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main_MD> interactions number 4 at Temperature= 727.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.15783 0.59587 -0.05578
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force_rgl> df(natom) -1.12934 0.35409 -2.49101
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755.0000 -192.87017 -185.78939 7.08078 2.36720 -186.88536 668.41715
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760.0000 -191.12395 -184.04538 7.07856 2.49593 -184.53523 761.50284
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765.0000 -190.04725 -182.45723 7.59003 2.61885 -182.29124 815.25537
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770.0000 -190.25109 -181.81888 8.43220 2.59171 -182.78679 817.01840
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775.0000 -192.24431 -184.65510 7.58920 2.54966 -183.55447 773.50425
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780.0000 -194.44074 -187.80983 6.63091 2.35723 -187.06728 651.81407
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785.0000 -193.99743 -187.73019 6.26724 2.32560 -187.64476 651.53208
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790.0000 -192.14849 -184.90086 7.24763 2.39702 -186.34092 704.21638
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795.0000 -191.35542 -184.23431 7.12111 2.50980 -184.28198 756.31935
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800.0000 -191.29791 -184.25348 7.04443 2.50839 -184.30786 767.43701
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805.0000 -191.46752 -184.35848 7.10904 2.49280 -184.59240 742.57333
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810.0000 -193.31071 -185.85600 7.45471 2.46075 -185.17745 714.36420
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815.0000 -192.29517 -185.11003 7.18514 2.42892 -185.75850 711.17492
|
|
820.0000 -192.89579 -185.97658 6.91922 2.39660 -186.34866 666.48143
|
|
825.0000 -192.60705 -186.71334 5.89371 2.43188 -185.70456 703.22804
|
|
830.0000 -193.03902 -185.98747 7.05156 2.41741 -185.96877 697.11757
|
|
835.0000 -192.63991 -184.24747 8.39244 2.47473 -184.92229 746.35301
|
|
840.0000 -191.75652 -184.50677 7.24975 2.47144 -184.98233 732.24561
|
|
845.0000 -192.87880 -185.49251 7.38629 2.45810 -185.22583 730.14066
|
|
850.0000 -193.40612 -185.75946 7.64666 2.45084 -185.35838 712.38005
|
|
855.0000 -191.83047 -184.19694 7.63353 2.48181 -184.79296 724.50293
|
|
860.0000 -191.85952 -183.55865 8.30087 2.52713 -183.96578 778.92135
|
|
865.0000 -192.16373 -185.58491 6.57882 2.51048 -184.26973 741.64434
|
|
870.0000 -193.29412 -186.01076 7.28336 2.45057 -185.36331 706.01693
|
|
875.0000 -194.13058 -186.73710 7.39348 2.39598 -186.35987 703.75413
|
|
880.0000 -192.07095 -184.39371 7.67724 2.44933 -185.38606 725.23643
|
|
885.0000 -192.42432 -184.62803 7.79629 2.47748 -184.87217 755.02464
|
|
890.0000 -192.83477 -184.72536 8.10941 2.48824 -184.67571 749.63610
|
|
895.0000 -193.61142 -185.98300 7.62842 2.46935 -185.02044 745.45345
|
|
900.0000 -192.02762 -186.04045 5.98717 2.41019 -186.10055 687.34547
|
|
905.0000 -193.73631 -186.10737 7.62895 2.40380 -186.21716 674.98760
|
|
910.0000 -191.66753 -185.40688 6.26065 2.46444 -185.11014 727.48050
|
|
915.0000 -192.52528 -184.63269 7.89259 2.47685 -184.88352 744.10589
|
|
920.0000 -191.84653 -184.38939 7.45715 2.53734 -183.77935 772.28253
|
|
925.0000 -193.97389 -186.63397 7.33992 2.43915 -185.57174 714.42044
|
|
930.0000 -192.53796 -186.20250 6.33546 2.38735 -186.51748 688.56601
|
|
935.0000 -193.10336 -185.19127 7.91209 2.42503 -185.82965 718.90463
|
|
940.0000 -191.59193 -184.01064 7.58129 2.46184 -185.15758 736.13077
|
|
945.0000 -191.07454 -183.34960 7.72494 2.52460 -184.01181 771.40178
|
|
950.0000 -193.27697 -186.49223 6.78475 2.47261 -184.96101 757.65114
|
|
955.0000 -193.63222 -186.07909 7.55313 2.39650 -186.35035 697.35205
|
|
960.0000 -192.89977 -186.59581 6.30396 2.39770 -186.32848 672.10464
|
|
965.0000 -193.96450 -185.71785 8.24665 2.40774 -186.14530 682.07237
|
|
970.0000 -191.43035 -184.41740 7.01294 2.48342 -184.76363 730.08200
|
|
975.0000 -193.11564 -185.00625 8.10940 2.44628 -185.44169 712.27484
|
|
980.0000 -193.48147 -188.02785 5.45362 2.37311 -186.77746 688.60923
|
|
985.0000 -193.33133 -186.16773 7.16360 2.32743 -187.61125 649.44678
|
|
990.0000 -190.98513 -184.24896 6.73617 2.50127 -184.43777 752.08335
|
|
995.0000 -192.66048 -185.66133 6.99915 2.46282 -185.13976 750.91179
|
|
1000.0000 -193.28400 -185.52653 7.75747 2.45359 -185.30822 746.73081
|
|
MELTING PROCESS: loop number 5 T-loop= 827.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 827.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.26016 -0.36833 -1.09129
|
|
force_rgl> df(natom) -0.25128 -0.51554 2.43936
|
|
1005.0000 -192.07435 -184.62130 7.45305 2.49379 -184.57439 762.82166
|
|
1010.0000 -192.90571 -184.54708 8.35863 2.47902 -184.84402 752.60199
|
|
1015.0000 -191.57753 -183.86632 7.71121 2.53342 -183.85093 807.62584
|
|
1020.0000 -191.46331 -182.85665 8.60665 2.56667 -183.24383 812.73323
|
|
1025.0000 -190.71421 -183.14404 7.57017 2.60835 -182.48296 842.16444
|
|
1030.0000 -192.79065 -184.13055 8.66010 2.53583 -183.80694 776.13022
|
|
1035.0000 -190.79791 -182.69029 8.10762 2.55724 -183.41602 780.39294
|
|
1040.0000 -191.82135 -182.83315 8.98820 2.59293 -182.76449 828.98143
|
|
1045.0000 -190.19374 -181.25787 8.93587 2.60446 -182.55395 820.53793
|
|
1050.0000 -191.52906 -181.84089 9.68816 2.62437 -182.19054 834.50351
|
|
1055.0000 -190.10186 -180.99647 9.10539 2.63321 -182.02921 832.34539
|
|
1060.0000 -191.36789 -182.65652 8.71136 2.64878 -181.74499 860.11722
|
|
1065.0000 -190.71188 -182.20925 8.50263 2.61386 -182.38231 837.61137
|
|
1070.0000 -190.75295 -182.04588 8.70708 2.62544 -182.17091 836.87318
|
|
1075.0000 -188.96132 -181.23086 7.73046 2.66318 -181.48201 848.83498
|
|
1080.0000 -189.61023 -179.28677 10.32346 2.73868 -180.10366 906.98402
|
|
1085.0000 -187.79434 -178.88583 8.90851 2.74738 -179.94492 910.76958
|
|
1090.0000 -189.87308 -180.33757 9.53551 2.75567 -179.79361 902.97418
|
|
1095.0000 -190.89894 -181.81281 9.08612 2.65740 -181.58757 827.11079
|
|
1100.0000 -190.54906 -183.66225 6.88681 2.58580 -182.89455 805.43934
|
|
1105.0000 -192.25603 -185.35970 6.89633 2.50951 -184.28727 771.16323
|
|
1110.0000 -193.20673 -185.14725 8.05948 2.43778 -185.59675 726.40453
|
|
1115.0000 -191.03562 -183.32861 7.70700 2.53176 -183.88116 776.08068
|
|
1120.0000 -190.56460 -182.55075 8.01385 2.59757 -182.67970 812.24498
|
|
1125.0000 -190.24871 -181.24668 9.00203 2.67248 -181.31226 868.65320
|
|
1130.0000 -191.26877 -182.94456 8.32421 2.66671 -181.41761 855.54440
|
|
1135.0000 -191.88013 -184.07005 7.81009 2.58936 -182.82968 800.51394
|
|
1140.0000 -189.28946 -179.97243 9.31703 2.60073 -182.62210 839.63005
|
|
1145.0000 -189.90352 -180.96048 8.94304 2.68446 -181.09361 874.24854
|
|
1150.0000 -191.39149 -180.91730 10.47418 2.64106 -181.88589 834.52113
|
|
1155.0000 -191.23462 -181.67318 9.56144 2.68232 -181.13256 869.93278
|
|
1160.0000 -190.28088 -180.81855 9.46234 2.69395 -180.92030 876.62706
|
|
1165.0000 -190.52075 -182.31015 8.21060 2.67320 -181.29907 873.20432
|
|
1170.0000 -189.05635 -180.51173 8.54463 2.69147 -180.96552 877.86265
|
|
1175.0000 -189.99964 -181.26973 8.72990 2.70624 -180.69588 883.65903
|
|
1180.0000 -190.00625 -181.75760 8.24865 2.69677 -180.86878 873.79747
|
|
1185.0000 -190.83033 -182.38096 8.44937 2.66781 -181.39740 846.66793
|
|
1190.0000 -191.87551 -183.01558 8.85993 2.60529 -182.53893 823.07346
|
|
1195.0000 -191.31335 -183.40537 7.90798 2.57970 -183.00607 803.95901
|
|
1200.0000 -191.10442 -182.25589 8.84854 2.57284 -183.13121 813.66685
|
|
1205.0000 -190.51085 -181.51334 8.99751 2.63896 -181.92409 844.97722
|
|
1210.0000 -191.53010 -183.58287 7.94723 2.61810 -182.30497 848.93617
|
|
1215.0000 -190.62163 -182.57624 8.04539 2.58252 -182.95448 820.56257
|
|
1220.0000 -190.47257 -182.13748 8.33509 2.64120 -181.88326 848.36740
|
|
1225.0000 -189.16032 -180.43983 8.72049 2.69594 -180.88400 874.52700
|
|
1230.0000 -188.90543 -179.38639 9.51903 2.77455 -179.44884 897.06541
|
|
1235.0000 -190.47180 -183.52461 6.94719 2.64669 -181.78305 833.52897
|
|
1240.0000 -189.88888 -181.40086 8.48803 2.58943 -182.82829 799.24168
|
|
1245.0000 -190.50669 -183.27470 7.23199 2.61172 -182.42152 826.62523
|
|
1250.0000 -191.10706 -182.95697 8.15009 2.58055 -182.99041 809.17848
|
|
MELTING PROCESS: loop number 6 T-loop= 927.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 927.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.66668 -3.33156 -0.42503
|
|
force_rgl> df(natom) -1.21993 0.08954 5.90406
|
|
1255.0000 -190.97735 -182.57250 8.40485 2.60177 -182.60303 835.29162
|
|
1260.0000 -190.10983 -179.60409 10.50574 2.65021 -181.71873 861.65538
|
|
1265.0000 -189.64683 -180.02244 9.62439 2.74402 -180.00628 896.45637
|
|
1270.0000 -191.22053 -182.06097 9.15956 2.67279 -181.30661 855.81866
|
|
1275.0000 -189.63513 -181.61551 8.01962 2.64758 -181.76678 831.58432
|
|
1280.0000 -189.80658 -180.25929 9.54729 2.67125 -181.33472 887.31462
|
|
1285.0000 -189.61735 -179.59683 10.02052 2.72811 -180.29667 913.93114
|
|
1290.0000 -187.17234 -177.84817 9.32416 2.84378 -178.18512 992.02162
|
|
1295.0000 -188.11969 -178.34923 9.77046 2.90871 -176.99980 1023.64821
|
|
1300.0000 -187.53671 -178.22010 9.31661 2.86379 -177.81976 973.08767
|
|
1305.0000 -189.74386 -179.71330 10.03056 2.84241 -178.21010 979.64546
|
|
1310.0000 -187.84870 -178.08374 9.76496 2.80162 -178.95469 942.97446
|
|
1315.0000 -188.69471 -180.23826 8.45645 2.76934 -179.54399 928.59250
|
|
1320.0000 -189.82663 -180.33980 9.48684 2.74041 -180.07219 893.33782
|
|
1325.0000 -187.33359 -179.14401 8.18958 2.73136 -180.23732 889.32280
|
|
1330.0000 -188.39515 -178.50863 9.88653 2.82673 -178.49638 945.84370
|
|
1335.0000 -189.58471 -179.45261 10.13210 2.84041 -178.24659 996.66830
|
|
1340.0000 -189.71999 -179.36833 10.35166 2.80550 -178.88384 948.98108
|
|
1345.0000 -189.51546 -177.54708 11.96837 2.83083 -178.42154 956.94692
|
|
1350.0000 -188.19636 -177.94118 10.25518 2.85228 -178.02981 989.81313
|
|
1355.0000 -188.23104 -178.76963 9.46141 2.88327 -177.46416 1001.85184
|
|
1360.0000 -186.44791 -176.69663 9.75128 2.87742 -177.57090 947.80753
|
|
1365.0000 -188.42988 -177.52892 10.90096 2.90059 -177.14797 977.02364
|
|
1370.0000 -187.67229 -176.66756 11.00474 2.90989 -176.97817 995.52482
|
|
1375.0000 -188.25780 -179.09610 9.16170 2.86089 -177.87267 971.08931
|
|
1380.0000 -189.76506 -180.72505 9.04001 2.78400 -179.27630 954.43625
|
|
1385.0000 -188.47953 -178.50561 9.97393 2.78783 -179.20647 930.73490
|
|
1390.0000 -187.87667 -177.58070 10.29597 2.87433 -177.62739 1005.17428
|
|
1395.0000 -187.33665 -177.79756 9.53909 2.85215 -178.03232 979.42217
|
|
1400.0000 -187.20027 -177.89031 9.30996 2.86015 -177.88616 954.45735
|
|
1405.0000 -186.85035 -176.57876 10.27159 2.92236 -176.75045 1011.77563
|
|
1410.0000 -187.02099 -178.40759 8.61340 2.88512 -177.43028 1007.12512
|
|
1415.0000 -188.15705 -179.16830 8.98875 2.80834 -178.83210 961.31283
|
|
1420.0000 -188.91957 -180.59499 8.32457 2.74151 -180.05205 891.12116
|
|
1425.0000 -188.57220 -178.69754 9.87466 2.78976 -179.17120 942.67379
|
|
1430.0000 -186.86227 -178.07035 8.79192 2.83814 -178.28794 938.59231
|
|
1435.0000 -188.65123 -179.88212 8.76911 2.80595 -178.87560 924.84030
|
|
1440.0000 -189.18814 -179.69177 9.49637 2.78140 -179.32387 918.71358
|
|
1445.0000 -188.45400 -179.14791 9.30609 2.81279 -178.75086 942.80830
|
|
1450.0000 -189.30925 -179.37687 9.93237 2.79046 -179.15839 931.02397
|
|
1455.0000 -189.91136 -179.78859 10.12276 2.75737 -179.76244 924.01787
|
|
1460.0000 -190.21157 -181.54018 8.67140 2.70904 -180.64476 881.63007
|
|
1465.0000 -187.32301 -178.17849 9.14453 2.76223 -179.67384 891.25562
|
|
1470.0000 -188.34560 -178.75712 9.58849 2.82180 -178.58637 949.05293
|
|
1475.0000 -189.73772 -178.66625 11.07147 2.81471 -178.71577 949.86683
|
|
1480.0000 -188.83450 -179.56529 9.26921 2.75622 -179.78343 921.38747
|
|
1485.0000 -189.69471 -180.00213 9.69258 2.76718 -179.58342 938.80509
|
|
1490.0000 -188.81897 -177.99840 10.82058 2.78731 -179.21603 967.60750
|
|
1495.0000 -188.00708 -180.30980 7.69727 2.77655 -179.41241 938.56524
|
|
1500.0000 -188.57380 -178.92864 9.64516 2.78089 -179.33323 929.93522
|
|
MELTING PROCESS: loop number 7 T-loop= 1027.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1027.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.06562 -3.24428 0.22202
|
|
force_rgl> df(natom) -1.09393 2.94392 0.56079
|
|
1505.0000 -189.37658 -179.70736 9.66922 2.82247 -178.57408 985.45555
|
|
1510.0000 -188.33924 -178.17425 10.16499 2.85632 -177.95608 979.48912
|
|
1515.0000 -185.71679 -176.76664 8.95015 2.83361 -178.37069 978.05226
|
|
1520.0000 -188.60500 -177.63121 10.97379 2.86284 -177.83717 989.46339
|
|
1525.0000 -189.05237 -177.09234 11.96003 2.89972 -177.16386 1014.33000
|
|
1530.0000 -187.77482 -178.59296 9.18186 2.89648 -177.22293 1011.14292
|
|
1535.0000 -188.62659 -177.86516 10.76143 2.86994 -177.70742 999.98111
|
|
1540.0000 -187.18641 -175.75542 11.43098 2.92897 -176.62981 1028.53739
|
|
1545.0000 -186.10453 -174.25909 11.84545 3.00816 -175.18425 1085.62754
|
|
1550.0000 -185.14732 -175.00694 10.14038 3.03504 -174.69341 1059.65895
|
|
1555.0000 -188.46114 -176.36769 12.09345 2.99153 -175.48775 1026.09811
|
|
1560.0000 -186.57922 -176.04945 10.52977 2.96873 -175.90394 1046.54090
|
|
1565.0000 -187.23518 -175.00266 12.23252 3.01095 -175.13320 1072.32030
|
|
1570.0000 -186.01309 -176.06822 9.94487 3.02692 -174.84169 1072.44089
|
|
1575.0000 -186.33981 -177.25421 9.08560 2.96192 -176.02835 1043.54855
|
|
1580.0000 -186.70589 -177.19658 9.50931 2.86296 -177.83493 986.58437
|
|
1585.0000 -186.80457 -176.70279 10.10177 2.96523 -175.96789 1045.85457
|
|
1590.0000 -187.16127 -175.31122 11.85005 3.04703 -174.47459 1108.00834
|
|
1595.0000 -187.21205 -178.10771 9.10435 2.93714 -176.48071 1039.94661
|
|
1600.0000 -186.55000 -176.71508 9.83492 2.88255 -177.47720 992.82905
|
|
1605.0000 -186.67519 -177.88504 8.79015 2.89811 -177.19329 1029.59618
|
|
1610.0000 -187.44472 -178.54247 8.90225 2.83503 -178.34471 957.24024
|
|
1615.0000 -187.34571 -177.32431 10.02140 2.82542 -178.52020 969.61444
|
|
1620.0000 -185.58219 -176.70232 8.87987 2.93371 -176.54339 1013.37610
|
|
1625.0000 -184.95051 -174.05445 10.89606 2.96719 -175.93205 1033.73275
|
|
1630.0000 -186.74201 -176.51732 10.22469 2.93177 -176.57871 1029.96532
|
|
1635.0000 -186.63697 -175.94738 10.68959 2.97922 -175.71246 1075.31287
|
|
1640.0000 -186.27479 -177.12072 9.15407 2.91199 -176.93991 1020.59393
|
|
1645.0000 -187.18902 -176.09204 11.09698 2.94987 -176.24830 1052.10084
|
|
1650.0000 -187.81792 -177.66973 10.14819 2.89966 -177.16499 992.69223
|
|
1655.0000 -187.17483 -177.33698 9.83785 2.90406 -177.08464 986.97619
|
|
1660.0000 -190.88485 -179.39417 11.49067 2.86851 -177.73358 983.71317
|
|
1665.0000 -188.57807 -178.39183 10.18624 2.76009 -179.71290 941.94761
|
|
1670.0000 -189.60073 -179.50930 10.09143 2.84591 -178.14618 1002.09087
|
|
1675.0000 -187.99319 -178.52487 9.46832 2.86260 -177.84146 992.07085
|
|
1680.0000 -188.54249 -178.92294 9.61954 2.82892 -178.45634 952.56313
|
|
1685.0000 -186.49878 -176.72122 9.77756 2.88544 -177.42459 991.72912
|
|
1690.0000 -185.54305 -172.89335 12.64970 3.06806 -174.09060 1108.12175
|
|
1695.0000 -188.13089 -176.35735 11.77354 3.07224 -174.01437 1091.35376
|
|
1700.0000 -183.66070 -173.79503 9.86567 3.03280 -174.73434 1091.46398
|
|
1705.0000 -186.15981 -175.83285 10.32696 3.03927 -174.61620 1100.40587
|
|
1710.0000 -186.86865 -176.19692 10.67173 3.01578 -175.04504 1097.54709
|
|
1715.0000 -186.15481 -173.92858 12.22623 3.02720 -174.83661 1101.15071
|
|
1720.0000 -185.58857 -174.46978 11.11878 3.05135 -174.39574 1117.53774
|
|
1725.0000 -186.76290 -175.52923 11.23367 3.07225 -174.01423 1132.24563
|
|
1730.0000 -184.51235 -173.91497 10.59738 3.08281 -173.82136 1115.48195
|
|
1735.0000 -186.65806 -176.99758 9.66048 3.02289 -174.91524 1094.89273
|
|
1740.0000 -188.86165 -180.75116 8.11049 2.85479 -177.98414 965.57550
|
|
1745.0000 -187.72971 -176.87836 10.85135 2.86501 -177.79758 995.08439
|
|
1750.0000 -187.59602 -178.09375 9.50227 2.89250 -177.29566 1008.67155
|
|
MELTING PROCESS: loop number 8 T-loop= 1127.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1127.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.84920 1.00750 4.90231
|
|
force_rgl> df(natom) -0.81319 -0.06771 -0.38320
|
|
1755.0000 -183.67410 -173.93974 9.73436 2.92715 -176.66303 1009.98978
|
|
1760.0000 -184.39903 -170.81600 13.58303 3.16182 -172.37904 1199.55769
|
|
1765.0000 -184.85753 -172.09416 12.76337 3.11742 -173.18967 1148.59952
|
|
1770.0000 -182.42084 -171.54098 10.87986 3.19111 -171.84430 1188.16681
|
|
1775.0000 -184.88487 -174.05815 10.82672 3.14060 -172.76651 1151.40831
|
|
1780.0000 -186.35995 -173.32842 13.03153 3.05531 -174.32337 1111.89098
|
|
1785.0000 -185.84748 -172.56505 13.28243 3.11141 -173.29938 1154.09175
|
|
1790.0000 -184.72536 -174.96862 9.75674 3.09856 -173.53387 1095.81035
|
|
1795.0000 -185.76935 -173.50311 12.26624 3.08669 -173.75058 1115.44231
|
|
1800.0000 -184.82309 -171.58754 13.23555 3.17269 -172.18061 1198.22273
|
|
1805.0000 -185.64926 -173.24803 12.40123 3.19772 -171.72373 1168.21050
|
|
1810.0000 -185.52180 -172.87184 12.64997 3.10363 -173.44134 1154.30268
|
|
1815.0000 -184.06356 -173.71768 10.34589 3.15812 -172.44664 1171.71045
|
|
1820.0000 -184.41871 -173.70517 10.71354 3.00936 -175.16223 1094.67617
|
|
1825.0000 -183.80905 -172.25006 11.55899 3.16392 -172.34064 1195.81534
|
|
1830.0000 -185.17170 -171.30101 13.87069 3.18835 -171.89478 1189.84558
|
|
1835.0000 -182.88010 -170.00322 12.87688 3.27290 -170.35124 1235.99590
|
|
1840.0000 -183.95864 -172.93282 11.02582 3.23159 -171.10541 1216.62022
|
|
1845.0000 -184.71396 -171.82076 12.89319 3.12478 -173.05524 1134.71503
|
|
1850.0000 -185.13089 -172.79740 12.33349 3.11451 -173.24265 1138.07604
|
|
1855.0000 -182.45191 -170.51121 11.94070 3.16121 -172.39010 1154.34452
|
|
1860.0000 -182.47532 -171.65008 10.82525 3.21412 -171.42435 1209.98160
|
|
1865.0000 -182.39839 -171.92732 10.47107 3.26352 -170.52248 1231.54010
|
|
1870.0000 -186.27106 -175.58380 10.68725 3.10491 -173.41803 1121.20456
|
|
1875.0000 -186.07405 -175.15609 10.91795 2.96990 -175.88275 1058.31091
|
|
1880.0000 -184.97904 -174.84957 10.12947 3.07169 -174.02450 1123.84729
|
|
1885.0000 -183.53687 -173.19481 10.34206 3.05231 -174.37814 1157.93204
|
|
1890.0000 -184.57567 -172.87287 11.70280 3.14458 -172.69386 1176.24713
|
|
1895.0000 -183.52096 -171.42135 12.09960 3.15508 -172.50210 1152.65557
|
|
1900.0000 -184.37913 -173.22368 11.15545 3.17291 -172.17666 1204.36161
|
|
1905.0000 -186.81468 -174.77056 12.04412 3.06365 -174.17113 1106.83628
|
|
1910.0000 -185.82896 -174.46036 11.36861 3.04854 -174.44700 1126.02607
|
|
1915.0000 -183.50375 -172.99970 10.50405 3.09942 -173.51815 1139.08009
|
|
1920.0000 -186.04939 -174.24037 11.80902 3.21096 -171.48198 1206.33547
|
|
1925.0000 -185.39907 -173.40721 11.99186 2.99455 -175.43272 1067.13754
|
|
1930.0000 -185.71965 -175.16343 10.55622 2.96859 -175.90655 1061.35046
|
|
1935.0000 -188.14793 -177.79053 10.35740 2.92696 -176.66648 1037.53482
|
|
1940.0000 -186.78863 -176.09354 10.69509 2.96600 -175.95377 1082.28484
|
|
1945.0000 -186.31413 -174.21577 12.09836 2.98591 -175.59032 1066.15984
|
|
1950.0000 -185.20511 -173.38702 11.81809 3.11907 -173.15948 1151.66243
|
|
1955.0000 -186.81328 -173.09155 13.72172 3.08588 -173.76543 1124.04099
|
|
1960.0000 -184.69747 -174.66692 10.03055 3.05131 -174.39642 1132.34323
|
|
1965.0000 -185.76656 -174.51127 11.25529 3.02964 -174.79206 1096.03662
|
|
1970.0000 -182.70837 -173.17274 9.53564 3.00220 -175.29300 1074.18391
|
|
1975.0000 -185.14986 -174.07413 11.07573 3.04238 -174.55944 1123.92900
|
|
1980.0000 -183.42747 -173.03523 10.39224 3.17072 -172.21652 1227.48639
|
|
1985.0000 -186.69839 -174.95310 11.74529 3.04805 -174.45596 1123.37299
|
|
1990.0000 -186.72558 -174.77492 11.95066 3.04205 -174.56554 1120.01535
|
|
1995.0000 -183.77411 -172.53732 11.23679 3.09797 -173.54459 1153.17574
|
|
2000.0000 -185.25542 -173.38555 11.86988 3.13160 -172.93075 1183.21806
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 16.0248517 [s].
|
|
main_MD> Deallocating global variables
|