1924 lines
190 KiB
Plaintext
1924 lines
190 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 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [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_49.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 = 49 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: 1700
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main_MD> Size of nv and nvoiz: 49 4900
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main_MD> Size of nv and nvoiz: 49 4900
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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 = 49
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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> -1.5714054104310173E-002 -0.13709979307510806 -0.10830523334536296 initial drift of cluster / NP1 for coalescence
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init> 0.38562895550869536 0.35618777860045037 0.32103594411574510 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9942158368472414E-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) 2.42525 -1.96282 1.72577
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force_rgl> df(natom) 1.23506 0.32071 -0.14522
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preparo> THERMALIZATION PROCESS AT 344.77729990652523
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -120.51303455680032 2.3164365918514309 -122.82947114865175 3.8662084760968405E-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 34
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MELTING PROCESS: loop number 1 T-loop= 370.00000000000000
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main_MD> interactions number 1 at Temperature= 370.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.58752 0.93316 0.35239
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force_rgl> df(natom) 1.56098 -0.66081 -0.64069
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5.0000 -122.80058 -120.45730 2.34328 1.79208 -120.55311 372.42939
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10.0000 -122.25195 -120.09784 2.15410 1.83158 -120.02423 410.83681
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15.0000 -122.63115 -120.56993 2.06122 1.76140 -120.96396 342.76450
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20.0000 -123.06856 -120.54434 2.52423 1.77513 -120.78011 360.03484
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25.0000 -122.62460 -120.05804 2.56656 1.83024 -120.04217 419.54638
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30.0000 -122.53155 -120.43807 2.09348 1.81426 -120.25610 394.44142
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35.0000 -122.56094 -120.56347 1.99748 1.79806 -120.47309 374.91728
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40.0000 -123.19932 -121.05398 2.14534 1.76427 -120.92552 336.35232
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45.0000 -123.20831 -121.08837 2.11994 1.76445 -120.92313 334.88532
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50.0000 -122.69167 -120.75698 1.93470 1.78450 -120.65465 363.15182
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55.0000 -122.87134 -121.18562 1.68572 1.74874 -121.13351 327.63187
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60.0000 -122.43400 -120.37915 2.05485 1.77702 -120.75478 355.14748
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65.0000 -123.70553 -121.08478 2.62075 1.78073 -120.70511 361.77817
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70.0000 -123.55007 -121.19348 2.35658 1.74206 -121.22292 324.04679
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75.0000 -122.69231 -120.29886 2.39345 1.79033 -120.57659 373.11835
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80.0000 -122.77972 -120.20312 2.57659 1.79315 -120.53876 381.96173
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85.0000 -122.71521 -120.64767 2.06754 1.79796 -120.47440 365.64888
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90.0000 -122.62982 -120.40385 2.22597 1.78917 -120.59210 370.11644
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95.0000 -122.57681 -120.88805 1.68876 1.79715 -120.48526 367.59926
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100.0000 -123.12479 -120.64300 2.48179 1.76972 -120.85258 351.61130
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105.0000 -122.64132 -120.20505 2.43627 1.79627 -120.49707 381.03218
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110.0000 -123.37630 -121.05940 2.31690 1.79383 -120.52975 375.17605
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115.0000 -123.06703 -120.82810 2.23893 1.77392 -120.79627 358.25422
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120.0000 -122.50122 -119.98798 2.51324 1.80079 -120.43653 374.67435
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125.0000 -122.93840 -120.10989 2.82852 1.83587 -119.96670 424.30493
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130.0000 -122.90449 -120.56712 2.33738 1.79606 -120.49977 376.52197
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135.0000 -123.00923 -120.87886 2.13037 1.78710 -120.61980 365.60644
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140.0000 -123.12646 -120.06648 3.05998 1.80219 -120.41773 380.32645
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145.0000 -123.25114 -120.88636 2.36478 1.80369 -120.39768 383.77850
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150.0000 -123.03479 -121.25837 1.77642 1.74527 -121.17989 326.78589
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155.0000 -122.79440 -120.38253 2.41187 1.78794 -120.60856 366.32303
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160.0000 -122.49031 -119.68228 2.80803 1.80084 -120.43584 378.87780
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165.0000 -123.23520 -120.63452 2.60068 1.81734 -120.21490 392.52672
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170.0000 -122.97318 -121.04370 1.92949 1.76801 -120.87537 343.60517
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175.0000 -122.93723 -120.61988 2.31736 1.77824 -120.73840 361.55955
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180.0000 -123.03873 -120.69900 2.33973 1.80401 -120.39334 386.70399
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185.0000 -122.85443 -120.88547 1.96896 1.77361 -120.80041 356.44665
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190.0000 -123.18239 -120.83722 2.34517 1.77456 -120.78766 352.43793
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195.0000 -122.96636 -120.77359 2.19277 1.77484 -120.78392 357.17939
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200.0000 -123.15523 -121.26228 1.89296 1.76369 -120.93326 346.55650
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205.0000 -123.34238 -120.90189 2.44049 1.78179 -120.69094 366.68374
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210.0000 -123.13636 -121.11684 2.01952 1.75027 -121.11299 337.09259
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215.0000 -121.80305 -119.59003 2.21302 1.80622 -120.36376 393.79122
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220.0000 -122.59783 -120.02521 2.57262 1.83749 -119.94502 417.22577
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225.0000 -123.04997 -120.68756 2.36241 1.80276 -120.41004 386.09038
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230.0000 -123.39343 -121.34596 2.04747 1.76850 -120.86886 350.50017
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235.0000 -122.92084 -120.07929 2.84155 1.77632 -120.76409 365.69746
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240.0000 -123.09511 -120.21165 2.88346 1.82018 -120.17688 406.69724
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245.0000 -122.58195 -120.13848 2.44347 1.80030 -120.44311 383.36484
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250.0000 -122.39866 -120.20648 2.19218 1.84146 -119.89189 421.65898
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MELTING PROCESS: loop number 2 T-loop= 395.00000000000000
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main_MD> interactions number 2 at Temperature= 395.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.86788 -2.51249 2.29398
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force_rgl> df(natom) -0.63817 -0.53361 -0.31810
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255.0000 -123.16392 -120.65303 2.51089 1.81656 -120.22526 401.34130
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260.0000 -123.20162 -120.74441 2.45720 1.78870 -120.59837 376.85919
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265.0000 -122.73175 -120.01979 2.71196 1.78565 -120.63927 370.59806
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270.0000 -122.63104 -120.40635 2.22469 1.81635 -120.22813 384.45766
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275.0000 -123.13465 -120.55804 2.57661 1.80490 -120.38150 389.06213
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280.0000 -122.63878 -120.24178 2.39700 1.79749 -120.48069 383.63686
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285.0000 -122.70309 -120.22366 2.47943 1.83861 -119.93005 425.52669
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290.0000 -122.56399 -119.75661 2.80738 1.82216 -120.15028 405.83366
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295.0000 -122.78208 -120.12053 2.66155 1.81793 -120.20699 404.91537
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300.0000 -122.66289 -119.97231 2.69058 1.85532 -119.70635 430.73859
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305.0000 -122.52845 -120.24112 2.28733 1.81110 -120.29840 391.86082
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310.0000 -122.43786 -120.01025 2.42761 1.82707 -120.08458 405.15950
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315.0000 -122.53111 -119.97507 2.55604 1.81509 -120.24495 399.05975
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320.0000 -122.64469 -120.69299 1.95170 1.80689 -120.35482 385.27465
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325.0000 -122.56983 -120.37049 2.19934 1.82098 -120.16620 401.81416
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330.0000 -123.03367 -120.90893 2.12473 1.77415 -120.79319 349.84489
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335.0000 -123.12067 -120.92329 2.19738 1.78249 -120.68158 369.47259
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340.0000 -123.14854 -120.52165 2.62689 1.78116 -120.69932 365.06355
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345.0000 -122.30415 -119.76671 2.53743 1.82660 -120.09084 404.90142
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350.0000 -122.65326 -121.02336 1.62990 1.79391 -120.52863 374.95312
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355.0000 -123.19132 -120.87311 2.31821 1.76169 -120.96010 344.16675
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360.0000 -122.64687 -120.13243 2.51444 1.80672 -120.35706 387.03439
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365.0000 -123.14083 -120.26135 2.87948 1.80509 -120.37897 388.02074
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370.0000 -123.26509 -120.86246 2.40263 1.78399 -120.66141 376.32596
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375.0000 -122.61288 -119.84957 2.76331 1.81145 -120.29368 387.27479
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380.0000 -122.94296 -120.23611 2.70685 1.83589 -119.96647 417.79133
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385.0000 -122.73712 -119.89678 2.84034 1.80244 -120.41441 388.97282
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390.0000 -122.27418 -119.61803 2.65615 1.86921 -119.52037 451.56418
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395.0000 -122.13928 -119.50453 2.63474 1.87631 -119.42529 449.54998
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400.0000 -122.40092 -120.09274 2.30817 1.83659 -119.95712 392.19064
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405.0000 -122.31312 -119.89057 2.42254 1.81412 -120.25793 380.01766
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410.0000 -122.37556 -119.92440 2.45116 1.83992 -119.91254 419.74081
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415.0000 -123.05211 -120.21956 2.83255 1.83532 -119.97407 423.28336
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420.0000 -122.90180 -120.07612 2.82568 1.80283 -120.40915 383.76868
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425.0000 -122.82212 -120.32472 2.49740 1.81957 -120.18505 399.83218
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430.0000 -122.41949 -119.88762 2.53187 1.80936 -120.32172 384.84095
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435.0000 -122.45077 -120.30294 2.14783 1.84142 -119.89239 424.41687
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440.0000 -122.49740 -119.45133 3.04606 1.83330 -120.00121 404.19309
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445.0000 -122.66539 -120.44355 2.22184 1.82693 -120.08651 405.55108
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450.0000 -123.16410 -120.66826 2.49584 1.78847 -120.60148 373.99936
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455.0000 -123.34005 -120.53566 2.80439 1.78549 -120.64130 373.27415
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460.0000 -123.54368 -121.55115 1.99253 1.76812 -120.87394 355.93110
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465.0000 -122.54732 -119.80751 2.73981 1.77999 -120.71502 362.23778
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470.0000 -122.37580 -119.68935 2.68645 1.84678 -119.82061 429.09050
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475.0000 -122.82052 -119.98924 2.83128 1.85058 -119.76980 428.60978
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480.0000 -122.40958 -120.00085 2.40873 1.81501 -120.24601 394.25584
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485.0000 -122.47178 -120.19366 2.27812 1.82849 -120.06563 406.63408
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490.0000 -122.84272 -120.38058 2.46214 1.81455 -120.25220 394.97435
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495.0000 -122.72601 -120.01053 2.71548 1.83495 -119.97902 422.75147
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500.0000 -122.77983 -119.90678 2.87304 1.84135 -119.89339 427.50256
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MELTING PROCESS: loop number 3 T-loop= 420.00000000000000
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main_MD> interactions number 3 at Temperature= 420.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.49923 -0.48641 -1.33525
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force_rgl> df(natom) -1.88600 2.72081 -1.14396
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505.0000 -122.37169 -119.79057 2.58112 1.83808 -119.93712 414.99325
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510.0000 -122.10185 -119.10532 2.99654 1.86821 -119.53370 444.31057
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515.0000 -122.77662 -119.86873 2.90789 1.84225 -119.88135 412.90640
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520.0000 -122.90413 -119.76467 3.13946 1.86541 -119.57118 445.97123
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525.0000 -122.82367 -120.31837 2.50530 1.82203 -120.15205 409.27933
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530.0000 -122.55370 -120.06182 2.49188 1.82563 -120.10381 409.39576
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535.0000 -122.92919 -120.10333 2.82586 1.81780 -120.20870 405.95377
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540.0000 -122.73009 -119.99074 2.73936 1.85086 -119.76601 430.85128
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545.0000 -122.19592 -119.47093 2.72499 1.85520 -119.70797 430.94174
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550.0000 -122.32659 -119.87463 2.45195 1.84638 -119.82602 424.79574
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555.0000 -122.84483 -120.15396 2.69087 1.82577 -120.10200 404.16970
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560.0000 -122.68630 -120.03807 2.64823 1.83556 -119.97084 420.96573
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565.0000 -122.40163 -119.29559 3.10604 1.85508 -119.70954 434.31272
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570.0000 -122.67679 -119.95325 2.72354 1.86960 -119.51508 452.28337
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575.0000 -122.20230 -119.61987 2.58243 1.86842 -119.53087 450.83037
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580.0000 -121.94134 -118.93865 3.00268 1.88386 -119.32417 448.78762
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585.0000 -121.99577 -119.56339 2.43238 1.87197 -119.48335 438.21626
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590.0000 -122.22622 -120.25589 1.97032 1.82334 -120.13450 394.65475
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595.0000 -122.36550 -119.56301 2.80248 1.84176 -119.88794 415.29287
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600.0000 -122.38156 -119.61624 2.76532 1.87234 -119.47845 441.23040
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|
605.0000 -122.47704 -119.63898 2.83806 1.84038 -119.90636 419.73298
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|
610.0000 -122.95880 -120.09514 2.86366 1.84889 -119.79238 428.57050
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615.0000 -122.59677 -120.23845 2.35832 1.83202 -120.01825 410.79815
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|
620.0000 -122.22832 -119.45579 2.77253 1.84158 -119.89035 425.39820
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|
625.0000 -122.79526 -120.49442 2.30084 1.82591 -120.10009 408.03304
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|
630.0000 -122.45371 -119.65393 2.79978 1.81614 -120.23098 382.60652
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|
635.0000 -122.53041 -120.04726 2.48316 1.83307 -120.00422 421.40836
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|
640.0000 -122.44270 -119.19508 3.24763 1.83821 -119.93545 422.46775
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|
645.0000 -122.08512 -119.62952 2.45560 1.87807 -119.40163 458.75080
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|
650.0000 -122.80463 -120.04783 2.75681 1.82658 -120.09121 405.82083
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|
655.0000 -122.38370 -119.98278 2.40093 1.83490 -119.97979 396.46651
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|
660.0000 -122.05380 -119.07281 2.98099 1.89315 -119.19980 448.90012
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665.0000 -121.88559 -118.60895 3.27664 1.91175 -118.95066 435.25551
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|
670.0000 -122.03240 -119.99626 2.03613 1.86381 -119.59268 412.21116
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|
675.0000 -122.87345 -120.51712 2.35634 1.79891 -120.46164 356.18099
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|
680.0000 -122.30196 -119.75653 2.54543 1.80206 -120.41944 358.26048
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|
685.0000 -122.18799 -119.38612 2.80188 1.83655 -119.95759 396.63093
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|
690.0000 -122.51821 -120.15629 2.36191 1.86694 -119.55077 435.20315
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|
695.0000 -122.24900 -119.11742 3.13159 1.86113 -119.62849 429.27823
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|
700.0000 -122.14529 -118.82406 3.32123 1.89086 -119.23041 467.86438
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|
705.0000 -122.14883 -119.32838 2.82046 1.90846 -118.99477 480.29901
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|
710.0000 -122.34310 -119.73724 2.60586 1.85815 -119.66847 433.34868
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|
715.0000 -121.87677 -119.35556 2.52121 1.84677 -119.82086 426.53609
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|
720.0000 -122.16250 -119.75507 2.40743 1.84380 -119.86060 417.83049
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|
725.0000 -123.14155 -120.44082 2.70073 1.82404 -120.12520 400.47808
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|
730.0000 -122.82635 -120.22473 2.60162 1.82184 -120.15461 406.57912
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|
735.0000 -122.23021 -119.92640 2.30381 1.84860 -119.79632 431.00856
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|
740.0000 -122.45554 -119.87117 2.58437 1.86918 -119.52072 439.11200
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|
745.0000 -122.38138 -119.94614 2.43524 1.84582 -119.83352 423.44455
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|
750.0000 -122.46690 -119.68537 2.78153 1.84423 -119.85475 430.12094
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MELTING PROCESS: loop number 4 T-loop= 445.00000000000000
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main_MD> interactions number 4 at Temperature= 445.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.09549 -3.63987 -0.44415
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force_rgl> df(natom) -2.93530 3.38820 0.50586
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|
755.0000 -122.56172 -120.21617 2.34555 1.83453 -119.98471 389.75008
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|
760.0000 -122.70800 -120.07437 2.63362 1.82212 -120.15082 385.22499
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|
765.0000 -122.20400 -119.71569 2.48831 1.84506 -119.84374 395.49659
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|
770.0000 -122.03728 -119.64500 2.39229 1.85231 -119.74665 386.12109
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|
775.0000 -121.91429 -118.77256 3.14174 1.89365 -119.19311 438.98374
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|
780.0000 -121.99455 -119.39039 2.60416 1.89214 -119.21323 440.67509
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|
785.0000 -122.06805 -119.28965 2.77839 1.88369 -119.32641 427.04426
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|
790.0000 -121.30903 -118.47293 2.83610 1.89708 -119.14706 431.53532
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|
795.0000 -121.46127 -118.34950 3.11177 1.95404 -118.38435 471.92606
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|
800.0000 -121.03084 -118.31369 2.71715 1.96089 -118.29271 471.56082
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|
805.0000 -121.54499 -119.11365 2.43134 1.94543 -118.49973 472.09348
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|
810.0000 -121.97588 -118.74441 3.23146 1.89733 -119.14375 441.59947
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|
815.0000 -121.66460 -118.95285 2.71175 1.91806 -118.86621 447.63092
|
|
820.0000 -121.80092 -119.03885 2.76207 1.90231 -119.07704 430.62803
|
|
825.0000 -121.80882 -119.12353 2.68529 1.89635 -119.15692 426.94942
|
|
830.0000 -121.68060 -118.92449 2.75610 1.88928 -119.25158 417.06787
|
|
835.0000 -121.83294 -118.67137 3.16157 1.91667 -118.88485 444.18001
|
|
840.0000 -122.90285 -119.83113 3.07172 1.86519 -119.57415 455.82892
|
|
845.0000 -122.42268 -119.37720 3.04548 1.84806 -119.80358 455.81672
|
|
850.0000 -122.76637 -119.88353 2.88284 1.88040 -119.37050 478.34694
|
|
855.0000 -123.21944 -119.93151 3.28793 1.82247 -120.14617 421.33481
|
|
860.0000 -122.53686 -119.77085 2.76601 1.85544 -119.70468 453.53371
|
|
865.0000 -122.52272 -119.59050 2.93222 1.85643 -119.69138 460.18633
|
|
870.0000 -122.90083 -120.35176 2.54908 1.86438 -119.58497 463.11011
|
|
875.0000 -123.17017 -120.09807 3.07209 1.83016 -120.04322 429.65669
|
|
880.0000 -122.85696 -120.36364 2.49332 1.82285 -120.14116 421.59247
|
|
885.0000 -123.17977 -121.05370 2.12607 1.79932 -120.45614 405.38011
|
|
890.0000 -122.82154 -120.14309 2.67846 1.77986 -120.71676 387.28429
|
|
895.0000 -122.53768 -119.67678 2.86090 1.83528 -119.97462 435.73884
|
|
900.0000 -122.66031 -120.14145 2.51886 1.85779 -119.67329 455.94978
|
|
905.0000 -123.26124 -120.55100 2.71023 1.82171 -120.15642 428.34963
|
|
910.0000 -122.56983 -119.71205 2.85778 1.81380 -120.26227 417.11892
|
|
915.0000 -121.62344 -118.73990 2.88353 1.90029 -119.10414 491.27467
|
|
920.0000 -122.46588 -119.09857 3.36731 1.88879 -119.25816 488.28539
|
|
925.0000 -122.43332 -119.10655 3.32677 1.90862 -118.99253 508.80982
|
|
930.0000 -122.39729 -119.53446 2.86283 1.87259 -119.47500 462.74875
|
|
935.0000 -122.58074 -119.91169 2.66906 1.88510 -119.30755 472.77603
|
|
940.0000 -123.07865 -120.03699 3.04166 1.81701 -120.21934 410.45637
|
|
945.0000 -122.96078 -119.54683 3.41395 1.87108 -119.49525 458.89453
|
|
950.0000 -121.85389 -119.00011 2.85378 1.89966 -119.11255 488.12655
|
|
955.0000 -123.00468 -120.08492 2.91976 1.86412 -119.58844 454.99354
|
|
960.0000 -122.92362 -120.56457 2.35905 1.80087 -120.43539 399.89516
|
|
965.0000 -123.03157 -119.79707 3.23451 1.84217 -119.88242 443.19995
|
|
970.0000 -123.22076 -120.63775 2.58301 1.80692 -120.35444 413.63160
|
|
975.0000 -123.39122 -120.99737 2.39385 1.78463 -120.65295 386.79347
|
|
980.0000 -122.81579 -120.20735 2.60844 1.76390 -120.93041 364.15142
|
|
985.0000 -122.85157 -120.25059 2.60098 1.80222 -120.41734 405.18383
|
|
990.0000 -122.16200 -119.76560 2.39640 1.82642 -120.09326 431.90716
|
|
995.0000 -122.13304 -119.41331 2.71973 1.87408 -119.45510 470.79236
|
|
1000.0000 -122.56714 -119.96777 2.59937 1.85698 -119.68407 457.53484
|
|
MELTING PROCESS: loop number 5 T-loop= 470.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 470.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.26749 1.73641 2.09682
|
|
force_rgl> df(natom) -0.51881 -1.13739 2.81364
|
|
1005.0000 -122.06647 -119.62922 2.43724 1.87129 -119.49248 471.25678
|
|
1010.0000 -122.18277 -119.07431 3.10846 1.89559 -119.16709 489.71482
|
|
1015.0000 -122.44919 -119.16378 3.28541 1.88272 -119.33943 480.03883
|
|
1020.0000 -121.51856 -118.41244 3.10612 1.89190 -119.21654 489.92766
|
|
1025.0000 -122.02651 -118.69964 3.32687 1.95219 -118.40921 532.75385
|
|
1030.0000 -121.87699 -118.82737 3.04961 1.92610 -118.75858 487.94536
|
|
1035.0000 -121.83104 -118.89853 2.93250 1.91778 -118.86998 508.71667
|
|
1040.0000 -122.75686 -119.22938 3.52747 1.89125 -119.22513 483.95768
|
|
1045.0000 -122.58335 -119.40378 3.17957 1.86240 -119.61155 465.03061
|
|
1050.0000 -122.60856 -119.12351 3.48505 1.88629 -119.29161 477.85900
|
|
1055.0000 -122.36075 -119.62007 2.74068 1.86813 -119.53480 444.95825
|
|
1060.0000 -123.16332 -120.12074 3.04258 1.85859 -119.66251 457.86448
|
|
1065.0000 -122.75661 -119.54569 3.21092 1.85446 -119.71780 454.18321
|
|
1070.0000 -123.11300 -120.42965 2.68335 1.82966 -120.04989 437.97755
|
|
1075.0000 -122.54859 -119.82977 2.71882 1.84293 -119.87216 436.21772
|
|
1080.0000 -122.09957 -119.60674 2.49284 1.87418 -119.45382 466.32306
|
|
1085.0000 -122.78460 -120.04651 2.73809 1.85471 -119.71445 449.32223
|
|
1090.0000 -122.11504 -119.33702 2.77802 1.85733 -119.67942 450.82400
|
|
1095.0000 -122.15742 -119.02744 3.12998 1.90590 -119.02904 499.81381
|
|
1100.0000 -121.96840 -118.87492 3.09347 1.90712 -119.01269 498.36659
|
|
1105.0000 -122.17381 -119.45727 2.71654 1.88102 -119.36217 470.78488
|
|
1110.0000 -122.76132 -120.06016 2.70116 1.84257 -119.87709 442.97476
|
|
1115.0000 -122.03697 -118.04013 3.99684 1.87583 -119.43170 471.75307
|
|
1120.0000 -123.31172 -119.65038 3.66134 1.91905 -118.85298 523.66174
|
|
1125.0000 -121.87959 -118.92861 2.95098 1.87446 -119.45006 474.07516
|
|
1130.0000 -122.49993 -119.80169 2.69824 1.86478 -119.57962 454.78685
|
|
1135.0000 -122.07724 -118.75870 3.31854 1.88283 -119.33799 479.93133
|
|
1140.0000 -122.82859 -120.02616 2.80243 1.87515 -119.44083 453.85316
|
|
1145.0000 -122.15789 -119.22760 2.93029 1.88377 -119.32533 478.18773
|
|
1150.0000 -121.99610 -118.50483 3.49126 1.92559 -118.76536 501.88439
|
|
1155.0000 -122.96768 -120.37750 2.59018 1.89097 -119.22894 473.86398
|
|
1160.0000 -122.25908 -119.65457 2.60451 1.84861 -119.79612 449.20167
|
|
1165.0000 -122.72465 -120.30699 2.41766 1.84546 -119.83838 461.26357
|
|
1170.0000 -122.99070 -120.09235 2.89835 1.81259 -120.27850 419.87558
|
|
1175.0000 -122.16379 -119.23094 2.93285 1.86922 -119.52017 468.96285
|
|
1180.0000 -122.13072 -119.14656 2.98416 1.92207 -118.81249 510.92987
|
|
1185.0000 -122.31889 -119.37318 2.94572 1.88528 -119.30507 476.59939
|
|
1190.0000 -122.52145 -119.36668 3.15477 1.88352 -119.32871 486.86731
|
|
1195.0000 -122.25058 -119.25399 2.99659 1.89011 -119.24044 496.81344
|
|
1200.0000 -122.43964 -119.80811 2.63153 1.85155 -119.75678 458.18497
|
|
1205.0000 -122.81498 -119.53334 3.28164 1.87439 -119.45101 477.47768
|
|
1210.0000 -121.93772 -118.91701 3.02071 1.87424 -119.45298 464.51071
|
|
1215.0000 -122.20663 -119.11987 3.08676 1.89126 -119.22502 429.69423
|
|
1220.0000 -121.85400 -119.09086 2.76314 1.89884 -119.12349 428.87720
|
|
1225.0000 -121.17485 -117.89310 3.28175 1.95348 -118.39191 508.91070
|
|
1230.0000 -121.95118 -118.58539 3.36579 1.96974 -118.17423 514.69526
|
|
1235.0000 -121.57749 -118.00130 3.57619 1.93487 -118.64103 489.50476
|
|
1240.0000 -121.38872 -117.88705 3.50167 1.99885 -117.78441 531.04607
|
|
1245.0000 -121.44432 -118.53831 2.90601 1.96655 -118.21691 480.93749
|
|
1250.0000 -121.47760 -118.99279 2.48482 1.94416 -118.51665 466.52238
|
|
MELTING PROCESS: loop number 6 T-loop= 495.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 495.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.39751 1.18124 0.01739
|
|
force_rgl> df(natom) -3.74382 -1.10646 -2.36175
|
|
1255.0000 -120.79467 -117.79232 3.00235 1.95372 -118.38872 478.34572
|
|
1260.0000 -121.41537 -118.13954 3.27583 1.98708 -117.94198 529.13308
|
|
1265.0000 -121.03307 -117.46785 3.56522 1.98607 -117.95545 519.38894
|
|
1270.0000 -121.13430 -118.41598 2.71832 1.98454 -117.97593 481.82732
|
|
1275.0000 -120.62270 -117.46161 3.16109 1.98206 -118.00921 468.71835
|
|
1280.0000 -121.46046 -118.20966 3.25080 2.01582 -117.55712 506.49683
|
|
1285.0000 -120.84796 -117.48960 3.35836 1.98645 -117.95034 498.20676
|
|
1290.0000 -120.75726 -117.69032 3.06694 1.98659 -117.94853 448.07037
|
|
1295.0000 -120.00490 -116.77092 3.23398 2.04818 -117.12387 496.94014
|
|
1300.0000 -119.72899 -116.74709 2.98190 2.09853 -116.44965 544.04180
|
|
1305.0000 -120.94131 -117.66175 3.27956 2.03235 -117.33576 497.32197
|
|
1310.0000 -121.90453 -118.40668 3.49785 1.95482 -118.37392 461.34402
|
|
1315.0000 -120.91419 -117.92509 2.98911 1.95129 -118.42127 452.23583
|
|
1320.0000 -120.91710 -117.49790 3.41920 2.00984 -117.63722 513.28275
|
|
1325.0000 -121.29339 -117.85786 3.43553 1.98121 -118.02052 527.49590
|
|
1330.0000 -121.67056 -118.80513 2.86544 1.94014 -118.57047 505.59779
|
|
1335.0000 -121.39349 -118.17103 3.22245 1.95732 -118.34047 515.60851
|
|
1340.0000 -121.86552 -118.02390 3.84162 1.97749 -118.07032 547.50732
|
|
1345.0000 -121.21636 -117.95409 3.26227 1.96299 -118.26451 528.08827
|
|
1350.0000 -122.02388 -118.39878 3.62510 1.95191 -118.41298 527.93617
|
|
1355.0000 -121.15524 -118.14595 3.00930 1.93734 -118.60804 497.41973
|
|
1360.0000 -122.47311 -119.19119 3.28192 1.92740 -118.74105 474.80220
|
|
1365.0000 -122.50105 -119.95959 2.54146 1.87578 -119.43229 452.70862
|
|
1370.0000 -121.69917 -118.40248 3.29669 1.89866 -119.12593 477.90288
|
|
1375.0000 -121.50179 -118.48771 3.01408 1.94669 -118.48287 509.71217
|
|
1380.0000 -121.59160 -118.49714 3.09446 1.92121 -118.82406 483.89450
|
|
1385.0000 -121.58340 -118.61106 2.97234 1.94401 -118.51866 511.86547
|
|
1390.0000 -121.14915 -118.19574 2.95341 1.93608 -118.62494 505.70737
|
|
1395.0000 -121.99778 -118.73689 3.26089 1.93535 -118.63472 509.96370
|
|
1400.0000 -121.00164 -118.27471 2.72693 1.95571 -118.36199 520.62387
|
|
1405.0000 -121.49672 -118.77836 2.71836 1.94279 -118.53505 490.35126
|
|
1410.0000 -121.07450 -117.53447 3.54003 1.97695 -118.07758 510.12502
|
|
1415.0000 -121.26066 -117.85990 3.40076 1.99269 -117.86686 501.15386
|
|
1420.0000 -121.50970 -118.31747 3.19222 1.96419 -118.24846 474.37990
|
|
1425.0000 -121.28784 -118.30224 2.98560 1.95701 -118.34466 485.11253
|
|
1430.0000 -121.76419 -117.83286 3.93133 1.96378 -118.25391 502.13171
|
|
1435.0000 -121.58543 -118.16144 3.42399 1.97019 -118.16814 497.58995
|
|
1440.0000 -121.85339 -118.32271 3.53068 1.97970 -118.04074 485.53483
|
|
1445.0000 -121.91788 -119.09477 2.82311 1.96294 -118.26527 497.97880
|
|
1450.0000 -121.84601 -118.74725 3.09875 1.93606 -118.62522 513.17666
|
|
1455.0000 -121.64312 -118.95271 2.69041 1.92208 -118.81236 478.99843
|
|
1460.0000 -122.08041 -119.00163 3.07878 1.94107 -118.55812 510.85155
|
|
1465.0000 -122.38654 -118.94562 3.44092 1.93001 -118.70617 492.08027
|
|
1470.0000 -121.78744 -118.98276 2.80468 1.89926 -119.11794 475.22471
|
|
1475.0000 -120.88316 -117.76131 3.12185 1.95258 -118.40390 492.80129
|
|
1480.0000 -121.73443 -118.42300 3.31144 1.98000 -118.03679 514.70119
|
|
1485.0000 -121.69524 -118.78174 2.91350 1.94185 -118.54766 497.60436
|
|
1490.0000 -122.06954 -118.20928 3.86026 1.92699 -118.74659 485.54420
|
|
1495.0000 -121.79998 -119.28216 2.51782 1.93855 -118.59183 493.18829
|
|
1500.0000 -121.67240 -118.69103 2.98137 1.91909 -118.85237 475.33686
|
|
MELTING PROCESS: loop number 7 T-loop= 520.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 520.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.46430 3.48204 1.52056
|
|
force_rgl> df(natom) -3.08249 0.81870 -0.50888
|
|
1505.0000 -121.79216 -118.68711 3.10505 1.95059 -118.43053 497.46485
|
|
1510.0000 -121.78584 -118.17622 3.60962 1.95983 -118.30692 516.55638
|
|
1515.0000 -121.88510 -118.69644 3.18866 1.96121 -118.28837 516.45340
|
|
1520.0000 -121.25903 -118.14258 3.11644 1.95905 -118.31737 466.58201
|
|
1525.0000 -121.18229 -118.55924 2.62305 1.95434 -118.38036 465.65163
|
|
1530.0000 -121.47411 -118.84761 2.62650 1.95528 -118.36784 463.92762
|
|
1535.0000 -121.46460 -118.69739 2.76722 1.92875 -118.72305 444.99687
|
|
1540.0000 -120.80421 -118.02322 2.78098 1.93535 -118.63464 439.65792
|
|
1545.0000 -121.30479 -117.90995 3.39484 1.95499 -118.37171 456.79848
|
|
1550.0000 -121.13003 -118.23124 2.89878 1.96491 -118.23885 498.88312
|
|
1555.0000 -120.78350 -117.52217 3.26133 2.01084 -117.62384 540.52362
|
|
1560.0000 -121.78910 -119.19896 2.59014 1.94327 -118.52862 490.40808
|
|
1565.0000 -120.76198 -117.27928 3.48271 1.94532 -118.50112 463.52875
|
|
1570.0000 -120.46761 -117.42101 3.04660 2.01278 -117.59783 516.01550
|
|
1575.0000 -120.61534 -117.60031 3.01502 2.03253 -117.33331 531.85504
|
|
1580.0000 -121.40174 -118.01168 3.39006 1.98867 -117.92074 477.65443
|
|
1585.0000 -121.06165 -118.16881 2.89285 1.95987 -118.30638 464.48461
|
|
1590.0000 -120.24349 -116.81503 3.42845 2.01867 -117.51902 525.39639
|
|
1595.0000 -121.06805 -117.59850 3.46955 2.03896 -117.24721 553.55771
|
|
1600.0000 -121.09769 -117.84848 3.24921 2.02473 -117.43781 533.01278
|
|
1605.0000 -120.07898 -116.95239 3.12660 2.02920 -117.37790 544.04267
|
|
1610.0000 -120.71899 -116.76988 3.94910 2.03351 -117.32019 543.91318
|
|
1615.0000 -120.56592 -116.95130 3.61461 2.05702 -117.00544 564.35219
|
|
1620.0000 -121.66607 -118.27521 3.39086 1.99766 -117.80026 513.25162
|
|
1625.0000 -121.90133 -118.65209 3.24924 1.92950 -118.71294 458.45756
|
|
1630.0000 -120.74752 -118.15484 2.59267 1.95937 -118.31303 506.92124
|
|
1635.0000 -120.98323 -118.22120 2.76204 1.95436 -118.38006 479.00807
|
|
1640.0000 -120.49945 -117.41466 3.08480 2.02719 -117.40485 514.39504
|
|
1645.0000 -121.35113 -117.99172 3.35941 1.99096 -117.89005 490.33092
|
|
1650.0000 -120.88795 -117.64735 3.24060 1.98131 -118.01924 488.22470
|
|
1655.0000 -120.76388 -117.11069 3.65319 2.03784 -117.26221 533.38275
|
|
1660.0000 -121.31127 -118.03834 3.27292 2.01329 -117.59095 527.61723
|
|
1665.0000 -120.66818 -117.45194 3.21624 2.01398 -117.58179 531.21146
|
|
1670.0000 -120.80888 -117.56426 3.24461 1.99567 -117.82696 500.34660
|
|
1675.0000 -120.56077 -117.26790 3.29286 2.03643 -117.28121 531.16358
|
|
1680.0000 -120.37666 -117.62808 2.74857 2.01482 -117.57057 511.12808
|
|
1685.0000 -121.14969 -117.28981 3.85988 2.00088 -117.75720 509.92588
|
|
1690.0000 -120.93011 -117.62223 3.30788 2.00966 -117.63956 544.87911
|
|
1695.0000 -119.98591 -116.65203 3.33388 2.07277 -116.79447 571.69882
|
|
1700.0000 -120.65425 -116.73033 3.92392 2.10350 -116.38310 608.34928
|
|
1705.0000 -120.93050 -117.51646 3.41404 2.05467 -117.03684 536.38253
|
|
1710.0000 -121.73651 -118.39082 3.34569 1.97236 -118.13908 498.30852
|
|
1715.0000 -121.37951 -118.27759 3.10192 1.97027 -118.16708 484.03229
|
|
1720.0000 -120.96229 -117.74111 3.22117 1.97291 -118.13177 480.55713
|
|
1725.0000 -120.20823 -117.56052 2.64770 2.01599 -117.55479 515.93487
|
|
1730.0000 -120.77613 -117.23161 3.54453 2.02863 -117.38556 524.44855
|
|
1735.0000 -120.69334 -117.42500 3.26834 2.01853 -117.52089 513.90075
|
|
1740.0000 -120.91436 -117.80505 3.10931 1.99355 -117.85531 494.55180
|
|
1745.0000 -121.20037 -117.74171 3.45865 1.97664 -118.08183 514.27505
|
|
1750.0000 -121.42818 -118.76057 2.66760 1.95626 -118.35473 496.23995
|
|
MELTING PROCESS: loop number 8 T-loop= 545.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 545.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.59720 -1.46875 0.32483
|
|
force_rgl> df(natom) -2.08832 -1.34367 -1.79659
|
|
1755.0000 -120.75864 -117.72447 3.03417 1.95072 -118.42879 519.46760
|
|
1760.0000 -120.90221 -117.32738 3.57483 2.01041 -117.62960 521.62705
|
|
1765.0000 -119.57487 -116.13903 3.43584 2.05794 -116.99309 558.61088
|
|
1770.0000 -120.59555 -117.08957 3.50598 2.05139 -117.08088 541.33210
|
|
1775.0000 -121.03418 -117.63589 3.39829 2.01644 -117.54881 515.30490
|
|
1780.0000 -121.29234 -117.86886 3.42348 2.01647 -117.54836 541.42267
|
|
1785.0000 -120.34760 -116.93583 3.41177 2.05271 -117.06319 573.38937
|
|
1790.0000 -120.95809 -117.54802 3.41007 2.02748 -117.40104 552.10443
|
|
1795.0000 -120.79311 -117.37285 3.42026 2.03669 -117.27763 548.82877
|
|
1800.0000 -120.66333 -117.65859 3.00474 2.00587 -117.69030 499.91755
|
|
1805.0000 -120.00098 -116.30842 3.69256 2.04412 -117.17819 537.73533
|
|
1810.0000 -120.35568 -117.15783 3.19785 2.09654 -116.47623 585.80193
|
|
1815.0000 -120.57054 -117.31588 3.25466 2.02985 -117.36926 514.59159
|
|
1820.0000 -120.88145 -117.24124 3.64021 2.01153 -117.61462 509.82501
|
|
1825.0000 -120.74541 -117.05152 3.69389 2.01576 -117.55794 512.66227
|
|
1830.0000 -120.20190 -117.18261 3.01930 2.04808 -117.12514 549.74105
|
|
1835.0000 -119.93233 -116.87207 3.06026 2.08256 -116.66345 572.28980
|
|
1840.0000 -120.89769 -117.69892 3.19877 2.08616 -116.61528 588.34280
|
|
1845.0000 -121.38392 -117.99193 3.39200 1.99421 -117.84646 509.23562
|
|
1850.0000 -120.65943 -117.25045 3.40898 1.99567 -117.82696 524.00134
|
|
1855.0000 -120.96990 -117.61927 3.35063 2.02800 -117.39405 557.54781
|
|
1860.0000 -121.49371 -118.11794 3.37577 1.98541 -117.96433 535.95291
|
|
1865.0000 -121.17057 -117.44803 3.72254 1.99370 -117.85329 522.49827
|
|
1870.0000 -121.12703 -117.85565 3.27138 2.02596 -117.42136 550.47041
|
|
1875.0000 -120.75876 -117.58914 3.16963 1.99696 -117.80963 531.28495
|
|
1880.0000 -120.88667 -118.21153 2.67513 2.00135 -117.75084 506.78522
|
|
1885.0000 -120.97326 -116.94016 4.03311 2.00025 -117.76565 508.15944
|
|
1890.0000 -120.71625 -117.01115 3.70510 2.05313 -117.05752 556.22452
|
|
1895.0000 -120.05227 -116.59317 3.45910 2.05827 -116.98865 575.39371
|
|
1900.0000 -121.03879 -116.36946 4.66933 2.07886 -116.71301 577.03842
|
|
1905.0000 -120.54342 -116.92547 3.61795 2.08125 -116.68095 590.97642
|
|
1910.0000 -120.80841 -117.13584 3.67258 2.05128 -117.08225 584.20433
|
|
1915.0000 -120.97267 -117.71491 3.25776 2.04107 -117.21905 544.12572
|
|
1920.0000 -121.51273 -117.39151 4.12123 2.00940 -117.64311 523.41293
|
|
1925.0000 -119.98438 -116.18642 3.79797 2.03100 -117.35390 561.79274
|
|
1930.0000 -120.59934 -116.65213 3.94721 2.09725 -116.46677 608.25000
|
|
1935.0000 -120.67280 -117.83280 2.83999 2.01067 -117.62607 518.27228
|
|
1940.0000 -120.79172 -117.33128 3.46044 2.01830 -117.52389 529.21707
|
|
1945.0000 -121.17539 -117.68631 3.48908 2.00922 -117.64548 520.51896
|
|
1950.0000 -120.69832 -117.50510 3.19322 2.01369 -117.58558 513.17230
|
|
1955.0000 -120.19410 -116.60153 3.59257 2.05731 -117.00153 529.71505
|
|
1960.0000 -120.88402 -117.46660 3.41742 2.05310 -117.05797 555.66648
|
|
1965.0000 -121.33884 -117.94198 3.39686 2.02201 -117.47426 528.78299
|
|
1970.0000 -120.39619 -117.38496 3.01123 2.01635 -117.55007 513.82731
|
|
1975.0000 -120.88205 -116.96307 3.91898 2.06670 -116.87578 569.81382
|
|
1980.0000 -120.63324 -116.73356 3.89967 2.02639 -117.41559 516.62465
|
|
1985.0000 -120.22802 -116.84980 3.37821 2.05791 -116.99357 558.17119
|
|
1990.0000 -120.67263 -117.09010 3.58253 2.05181 -117.07519 558.38784
|
|
1995.0000 -120.42666 -117.13771 3.28895 2.04972 -117.10312 533.08353
|
|
2000.0000 -120.84883 -117.92921 2.91962 2.01498 -117.56840 515.71773
|
|
MELTING PROCESS: loop number 9 T-loop= 570.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 570.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.31552 -0.02118 -1.63720
|
|
force_rgl> df(natom) -1.14310 -0.89932 1.78610
|
|
2005.0000 -121.85055 -118.45017 3.40038 1.98192 -118.01104 496.71886
|
|
2010.0000 -121.06573 -117.51299 3.55274 1.99428 -117.84555 525.04547
|
|
2015.0000 -119.74180 -115.03466 4.70714 2.09515 -116.49485 597.85443
|
|
2020.0000 -119.32598 -115.70279 3.62319 2.14015 -115.89230 597.23204
|
|
2025.0000 -119.45712 -115.12001 4.33711 2.16565 -115.55077 622.97497
|
|
2030.0000 -120.27000 -116.03833 4.23167 2.15618 -115.67768 634.72943
|
|
2035.0000 -121.40154 -118.18408 3.21746 2.00549 -117.69550 510.19510
|
|
2040.0000 -120.32348 -116.26391 4.05957 2.03309 -117.32586 558.69035
|
|
2045.0000 -120.03301 -116.23754 3.79547 2.10716 -116.33402 593.69035
|
|
2050.0000 -119.82070 -116.22908 3.59162 2.11830 -116.18492 621.38964
|
|
2055.0000 -121.27153 -117.78417 3.48736 2.03081 -117.35639 554.48679
|
|
2060.0000 -121.47746 -117.60317 3.87430 2.00393 -117.71629 550.35453
|
|
2065.0000 -121.08982 -116.84627 4.24355 2.03565 -117.29161 564.52999
|
|
2070.0000 -120.73259 -116.17383 4.55877 2.05711 -117.00423 572.45773
|
|
2075.0000 -120.59721 -116.61733 3.97987 2.11661 -116.20755 601.14341
|
|
2080.0000 -119.96753 -116.51651 3.45102 2.05095 -117.08673 557.79878
|
|
2085.0000 -120.47659 -117.64262 2.83397 2.05677 -117.00881 566.85322
|
|
2090.0000 -120.65761 -117.08088 3.57673 2.03804 -117.25957 546.65862
|
|
2095.0000 -121.21733 -117.63184 3.58549 2.04381 -117.18236 550.76278
|
|
2100.0000 -120.80029 -117.91540 2.88489 2.01599 -117.55486 518.04571
|
|
2105.0000 -120.20001 -116.52607 3.67394 2.01729 -117.53750 531.11147
|
|
2110.0000 -120.36059 -116.89362 3.46697 2.10673 -116.33983 585.61069
|
|
2115.0000 -120.42193 -116.89601 3.52593 2.04869 -117.11705 555.49581
|
|
2120.0000 -120.80870 -116.81148 3.99722 2.07724 -116.73466 572.16321
|
|
2125.0000 -120.32506 -116.70517 3.61989 2.04133 -117.21557 554.20513
|
|
2130.0000 -119.79444 -116.14679 3.64765 2.10846 -116.31668 593.24143
|
|
2135.0000 -120.47420 -116.79361 3.68059 2.09187 -116.53873 579.42695
|
|
2140.0000 -120.18420 -116.16478 4.01942 2.10043 -116.42419 562.42992
|
|
2145.0000 -120.46260 -116.11966 4.34293 2.11726 -116.19877 623.88160
|
|
2150.0000 -120.39649 -116.44136 3.95513 2.12711 -116.06688 617.02324
|
|
2155.0000 -119.69848 -115.76078 3.93769 2.12976 -116.03137 621.47644
|
|
2160.0000 -120.52745 -117.13013 3.39731 2.06298 -116.92557 563.87699
|
|
2165.0000 -120.26175 -116.71719 3.54456 2.07853 -116.71734 586.62884
|
|
2170.0000 -121.26091 -118.03862 3.22229 2.02749 -117.40088 548.52387
|
|
2175.0000 -120.09476 -116.82822 3.26654 2.01135 -117.61692 514.62256
|
|
2180.0000 -119.61415 -115.89745 3.71671 2.08098 -116.68457 579.14328
|
|
2185.0000 -119.74068 -115.98328 3.75740 2.14595 -115.81467 629.29601
|
|
2190.0000 -120.30881 -115.94810 4.36071 2.12609 -116.08051 571.08108
|
|
2195.0000 -119.73194 -115.96084 3.77110 2.15802 -115.65303 655.95387
|
|
2200.0000 -120.77121 -116.45435 4.31686 2.09706 -116.46930 584.70545
|
|
2205.0000 -120.10270 -116.59728 3.50542 2.10512 -116.36130 610.14870
|
|
2210.0000 -120.07515 -116.78615 3.28900 2.04008 -117.23223 564.93383
|
|
2215.0000 -119.74580 -116.13069 3.61510 2.11308 -116.25482 620.74819
|
|
2220.0000 -120.01263 -116.88563 3.12701 2.11755 -116.19484 611.87210
|
|
2225.0000 -120.78544 -117.11409 3.67135 2.04437 -117.17482 546.13141
|
|
2230.0000 -121.08866 -117.12342 3.96524 2.05628 -117.01530 563.28332
|
|
2235.0000 -120.56579 -117.23079 3.33500 2.05663 -117.01068 532.64696
|
|
2240.0000 -119.97565 -117.01160 2.96406 2.06958 -116.83720 553.30801
|
|
2245.0000 -120.53432 -116.20222 4.33210 2.07054 -116.82434 569.00698
|
|
2250.0000 -120.29102 -116.13620 4.15482 2.09474 -116.50032 617.01193
|
|
MELTING PROCESS: loop number 10 T-loop= 595.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 595.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.52542 1.91538 0.96007
|
|
force_rgl> df(natom) 2.17019 3.04425 -1.39654
|
|
2255.0000 -119.60498 -115.59772 4.00726 2.14058 -115.88648 628.76812
|
|
2260.0000 -120.15644 -116.48102 3.67542 2.10600 -116.34958 616.83917
|
|
2265.0000 -120.29929 -116.90008 3.39921 2.07551 -116.75779 588.26550
|
|
2270.0000 -120.26065 -115.85038 4.41027 2.14093 -115.88178 630.09825
|
|
2275.0000 -119.96482 -116.11984 3.84499 2.11467 -116.23344 592.97809
|
|
2280.0000 -119.80934 -116.84213 2.96721 2.12426 -116.10511 614.97606
|
|
2285.0000 -120.38721 -115.74475 4.64246 2.11838 -116.18376 606.02290
|
|
2290.0000 -120.02736 -116.02481 4.00255 2.14507 -115.82640 606.34343
|
|
2295.0000 -120.17376 -116.61796 3.55580 2.10878 -116.31228 580.20912
|
|
2300.0000 -119.99082 -115.78949 4.20133 2.11613 -116.21396 602.85805
|
|
2305.0000 -119.57109 -115.55813 4.01296 2.15270 -115.72428 653.10131
|
|
2310.0000 -120.98903 -116.74975 4.23928 2.10594 -116.35037 607.06454
|
|
2315.0000 -120.96289 -117.59143 3.37146 2.03272 -117.33081 549.65613
|
|
2320.0000 -120.44387 -117.36350 3.08038 2.01233 -117.60381 523.63212
|
|
2325.0000 -121.26886 -117.72537 3.54349 2.04710 -117.13827 548.32672
|
|
2330.0000 -119.01576 -115.47908 3.53668 2.10487 -116.36469 590.36885
|
|
2335.0000 -118.94894 -115.32208 3.62686 2.19777 -115.12076 665.25155
|
|
2340.0000 -118.36184 -114.20829 4.15355 2.23217 -114.66009 701.26752
|
|
2345.0000 -118.75158 -115.07396 3.67762 2.24244 -114.52260 694.43069
|
|
2350.0000 -119.46370 -115.10310 4.36060 2.16146 -115.60697 613.96421
|
|
2355.0000 -118.44742 -114.76650 3.68092 2.18332 -115.31428 634.90608
|
|
2360.0000 -119.71617 -115.44229 4.27388 2.20900 -114.97038 669.43041
|
|
2365.0000 -119.28217 -115.44598 3.83618 2.20694 -114.99797 655.11559
|
|
2370.0000 -119.83510 -115.63274 4.20236 2.15319 -115.71772 623.62684
|
|
2375.0000 -120.12306 -115.58464 4.53842 2.15634 -115.67554 636.24919
|
|
2380.0000 -119.76529 -116.06562 3.69968 2.18320 -115.31580 646.98098
|
|
2385.0000 -120.20280 -116.68142 3.52139 2.10591 -116.35083 569.46630
|
|
2390.0000 -120.63534 -117.68268 2.95267 2.02167 -117.47885 516.14516
|
|
2395.0000 -120.48730 -117.18537 3.30193 2.04258 -117.19879 535.69340
|
|
2400.0000 -120.26953 -116.56134 3.70819 2.04440 -117.17447 525.65147
|
|
2405.0000 -120.09294 -116.41460 3.67833 2.10875 -116.31276 627.19795
|
|
2410.0000 -120.06943 -116.20141 3.86802 2.10580 -116.35222 594.13220
|
|
2415.0000 -120.19307 -116.46641 3.72666 2.11437 -116.23744 594.17745
|
|
2420.0000 -120.18473 -116.97017 3.21456 2.06067 -116.95659 572.75533
|
|
2425.0000 -119.93449 -116.40232 3.53217 2.11334 -116.25131 596.19009
|
|
2430.0000 -120.07076 -116.76840 3.30236 2.09722 -116.46709 581.10420
|
|
2435.0000 -121.02275 -117.01697 4.00578 2.04918 -117.11037 545.24079
|
|
2440.0000 -120.14205 -116.58117 3.56088 2.08649 -116.61082 593.82378
|
|
2445.0000 -120.88942 -116.97541 3.91401 2.06562 -116.89034 578.71065
|
|
2450.0000 -120.17621 -116.28307 3.89314 2.08292 -116.65868 591.14021
|
|
2455.0000 -120.16686 -116.12005 4.04681 2.10423 -116.37324 616.69771
|
|
2460.0000 -120.13513 -115.90894 4.22619 2.10964 -116.30085 612.41834
|
|
2465.0000 -120.48575 -116.40886 4.07689 2.12945 -116.03555 625.51818
|
|
2470.0000 -120.29394 -116.86589 3.42805 2.07232 -116.80060 561.65034
|
|
2475.0000 -120.34480 -116.29051 4.05429 2.09901 -116.44311 610.26711
|
|
2480.0000 -120.50469 -116.56489 3.93980 2.14195 -115.86825 589.84423
|
|
2485.0000 -120.36136 -116.70571 3.65565 2.10109 -116.41533 594.10535
|
|
2490.0000 -120.11861 -115.29363 4.82498 2.17947 -115.36577 674.32036
|
|
2495.0000 -120.05792 -116.49436 3.56357 2.14331 -115.84996 637.22711
|
|
2500.0000 -119.71906 -116.10127 3.61779 2.12228 -116.13154 585.00317
|
|
MELTING PROCESS: loop number 11 T-loop= 620.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 620.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.75887 -1.17281 0.30639
|
|
force_rgl> df(natom) 2.84071 -0.84703 1.42819
|
|
2505.0000 -120.70213 -117.40956 3.29256 2.09971 -116.43385 575.66737
|
|
2510.0000 -120.16925 -116.82911 3.34014 2.02969 -117.37146 530.82587
|
|
2515.0000 -120.24378 -115.63199 4.61179 2.12155 -116.14141 610.86295
|
|
2520.0000 -120.84276 -116.91265 3.93011 2.13710 -115.93317 614.41605
|
|
2525.0000 -120.31955 -116.33249 3.98706 2.08169 -116.67506 572.13594
|
|
2530.0000 -119.60369 -115.16679 4.43690 2.15007 -115.75950 639.80820
|
|
2535.0000 -119.84710 -115.31932 4.52778 2.17204 -115.46523 679.51288
|
|
2540.0000 -120.86624 -117.68768 3.17856 2.07749 -116.73127 590.73040
|
|
2545.0000 -120.30524 -116.09202 4.21322 2.05004 -117.09894 567.06947
|
|
2550.0000 -119.99140 -115.93955 4.05185 2.12900 -116.04153 624.64674
|
|
2555.0000 -120.13890 -115.86936 4.26954 2.08900 -116.57715 584.68926
|
|
2560.0000 -120.72281 -116.46674 4.25606 2.11082 -116.28504 578.55467
|
|
2565.0000 -119.23392 -115.33920 3.89471 2.10493 -116.36393 582.70601
|
|
2570.0000 -120.48735 -117.45146 3.03589 2.10652 -116.34257 577.07373
|
|
2575.0000 -120.93078 -116.99129 3.93950 2.03886 -117.24863 549.75768
|
|
2580.0000 -119.80056 -116.19324 3.60732 2.08013 -116.69600 583.31127
|
|
2585.0000 -119.91143 -116.03817 3.87326 2.10660 -116.34158 597.95754
|
|
2590.0000 -119.21308 -115.52414 3.68894 2.14060 -115.88625 613.40156
|
|
2595.0000 -119.70506 -115.95229 3.75277 2.13942 -115.90209 624.79043
|
|
2600.0000 -119.41855 -115.50596 3.91258 2.12145 -116.14271 628.17576
|
|
2605.0000 -119.18408 -115.74282 3.44126 2.19282 -115.18698 688.39477
|
|
2610.0000 -120.43445 -117.08840 3.34605 2.10409 -116.37521 592.65395
|
|
2615.0000 -120.72446 -117.44877 3.27570 2.02958 -117.37285 561.01074
|
|
2620.0000 -120.82045 -116.91412 3.90633 2.04538 -117.16136 559.11487
|
|
2625.0000 -120.13615 -116.74355 3.39260 2.08729 -116.60010 596.21164
|
|
2630.0000 -119.96064 -115.73504 4.22560 2.13240 -115.99612 603.94361
|
|
2635.0000 -120.73271 -117.07550 3.65721 2.07710 -116.73649 574.29286
|
|
2640.0000 -120.89400 -117.15841 3.73559 2.04174 -117.21002 574.09582
|
|
2645.0000 -120.10291 -116.77919 3.32372 2.08233 -116.66658 616.28854
|
|
2650.0000 -119.97685 -116.07068 3.90617 2.08178 -116.67385 583.51573
|
|
2655.0000 -119.89420 -115.25919 4.63501 2.20447 -115.03098 692.93266
|
|
2660.0000 -119.03943 -115.68620 3.35323 2.14012 -115.89272 585.52343
|
|
2665.0000 -118.90859 -114.33293 4.57566 2.20009 -115.08962 662.17664
|
|
2670.0000 -119.88183 -115.47856 4.40327 2.22604 -114.74214 685.79743
|
|
2675.0000 -119.05304 -115.24057 3.81247 2.19582 -115.14681 655.51952
|
|
2680.0000 -120.15672 -116.23448 3.92223 2.13061 -116.01999 599.49426
|
|
2685.0000 -120.52714 -117.16041 3.36673 2.08448 -116.63779 585.93057
|
|
2690.0000 -120.89539 -116.67779 4.21760 2.07068 -116.82248 571.83109
|
|
2695.0000 -120.77455 -117.51539 3.25915 2.03755 -117.26611 532.68434
|
|
2700.0000 -120.68333 -117.00695 3.67638 2.07500 -116.76471 565.81836
|
|
2705.0000 -119.60932 -115.81628 3.79304 2.07436 -116.77324 576.72743
|
|
2710.0000 -119.67706 -114.74073 4.93633 2.18358 -115.31069 655.60256
|
|
2715.0000 -118.96997 -114.80098 4.16899 2.22770 -114.72001 697.63848
|
|
2720.0000 -119.96487 -115.74694 4.21792 2.18041 -115.35322 650.73603
|
|
2725.0000 -119.80346 -115.50292 4.30054 2.14174 -115.87104 640.55861
|
|
2730.0000 -120.00877 -114.80792 5.20085 2.19446 -115.16504 651.83129
|
|
2735.0000 -119.14258 -114.87804 4.26454 2.18031 -115.35454 618.73448
|
|
2740.0000 -120.26410 -115.77301 4.49109 2.17151 -115.47232 655.50412
|
|
2745.0000 -119.24319 -115.39303 3.85016 2.15424 -115.70365 654.41640
|
|
2750.0000 -119.84511 -115.13177 4.71334 2.17331 -115.44831 677.08735
|
|
MELTING PROCESS: loop number 12 T-loop= 645.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 645.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.36929 0.04511 -1.68708
|
|
force_rgl> df(natom) -2.82779 -5.50376 -2.86547
|
|
2755.0000 -120.06256 -116.04286 4.01970 2.16650 -115.53946 634.74008
|
|
2760.0000 -119.92604 -115.73215 4.19390 2.15783 -115.65548 624.53675
|
|
2765.0000 -118.96729 -114.33165 4.63564 2.22131 -114.80546 677.72669
|
|
2770.0000 -119.83192 -116.34750 3.48442 2.19685 -115.13300 671.33215
|
|
2775.0000 -119.22998 -115.20194 4.02804 2.14331 -115.85002 608.81707
|
|
2780.0000 -120.73502 -116.61321 4.12181 2.14915 -115.77183 632.17951
|
|
2785.0000 -120.91267 -116.47714 4.43553 2.09415 -116.50829 598.72929
|
|
2790.0000 -119.82337 -115.51259 4.31078 2.13533 -115.95681 638.99996
|
|
2795.0000 -119.45073 -115.68225 3.76848 2.19024 -115.22155 656.83530
|
|
2800.0000 -119.54924 -116.17507 3.37418 2.14821 -115.78437 602.11313
|
|
2805.0000 -119.77096 -115.99937 3.77159 2.17087 -115.48092 637.55570
|
|
2810.0000 -119.40207 -114.58766 4.81442 2.19148 -115.20491 646.04752
|
|
2815.0000 -118.87004 -115.48670 3.38334 2.23634 -114.60427 708.30366
|
|
2820.0000 -119.16763 -115.01377 4.15386 2.22125 -114.80635 663.80161
|
|
2825.0000 -119.56171 -114.85054 4.71117 2.25491 -114.35554 734.92070
|
|
2830.0000 -119.45031 -114.33143 5.11888 2.24945 -114.42866 708.34974
|
|
2835.0000 -119.27560 -115.11707 4.15853 2.23031 -114.68494 705.18416
|
|
2840.0000 -119.90024 -115.63673 4.26350 2.17791 -115.38668 666.17123
|
|
2845.0000 -117.89694 -114.79242 3.10452 2.19912 -115.10269 646.65095
|
|
2850.0000 -118.71211 -114.53924 4.17287 2.22689 -114.73079 666.75071
|
|
2855.0000 -118.63989 -114.17390 4.46599 2.25622 -114.33808 695.82403
|
|
2860.0000 -118.34115 -114.69240 3.64875 2.23428 -114.63181 678.56456
|
|
2865.0000 -119.91683 -116.51583 3.40100 2.16525 -115.55619 638.35233
|
|
2870.0000 -119.27283 -115.55901 3.71382 2.12608 -116.08072 619.96053
|
|
2875.0000 -118.38084 -113.80751 4.57333 2.19715 -115.12905 627.05438
|
|
2880.0000 -119.01808 -115.06869 3.94939 2.23627 -114.60525 659.88245
|
|
2885.0000 -118.91458 -115.20162 3.71296 2.16859 -115.51151 603.45820
|
|
2890.0000 -119.42536 -115.28899 4.13636 2.17379 -115.44181 648.49900
|
|
2895.0000 -119.61507 -116.31039 3.30468 2.12274 -116.12542 595.60420
|
|
2900.0000 -119.84210 -115.18206 4.66004 2.13063 -116.01976 617.56360
|
|
2905.0000 -119.50525 -115.32873 4.17653 2.13881 -115.91029 620.88811
|
|
2910.0000 -120.08668 -116.31719 3.76949 2.15226 -115.73016 644.34485
|
|
2915.0000 -120.74321 -116.01853 4.72468 2.12817 -116.05272 616.58390
|
|
2920.0000 -119.59566 -115.13496 4.46071 2.14743 -115.79480 632.67062
|
|
2925.0000 -118.48697 -114.28939 4.19758 2.25977 -114.29055 687.24061
|
|
2930.0000 -119.91021 -115.47152 4.43870 2.21562 -114.88168 662.37952
|
|
2935.0000 -119.26233 -115.58077 3.68156 2.14703 -115.80018 606.60328
|
|
2940.0000 -118.98419 -114.88853 4.09566 2.18769 -115.25571 633.25898
|
|
2945.0000 -119.32059 -114.48864 4.83195 2.28336 -113.97463 745.32913
|
|
2950.0000 -119.57155 -114.63244 4.93911 2.22134 -114.80513 694.64452
|
|
2955.0000 -119.78382 -115.81315 3.97067 2.20497 -115.02427 680.61479
|
|
2960.0000 -118.82437 -114.48017 4.34420 2.19996 -115.09137 688.43454
|
|
2965.0000 -119.39470 -115.14899 4.24571 2.18937 -115.23324 650.03710
|
|
2970.0000 -120.24066 -116.69649 3.54417 2.14601 -115.81378 634.27103
|
|
2975.0000 -120.41073 -116.75568 3.65505 2.09762 -116.46181 587.26229
|
|
2980.0000 -120.10056 -115.15225 4.94831 2.15867 -115.64433 641.80236
|
|
2985.0000 -119.26366 -115.18526 4.07841 2.18977 -115.22791 666.74148
|
|
2990.0000 -119.19828 -114.81671 4.38157 2.21480 -114.89269 679.06909
|
|
2995.0000 -119.28537 -114.77879 4.50658 2.21457 -114.89577 704.57404
|
|
3000.0000 -119.53750 -115.43174 4.10576 2.21063 -114.94851 687.18220
|
|
MELTING PROCESS: loop number 13 T-loop= 670.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 670.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.42568 0.59718 2.35328
|
|
force_rgl> df(natom) 1.02245 -1.88973 -1.27707
|
|
3005.0000 -119.99644 -114.68989 5.30655 2.19491 -115.15900 679.51511
|
|
3010.0000 -119.32666 -115.27712 4.04954 2.19941 -115.09874 659.07305
|
|
3015.0000 -119.69331 -115.79153 3.90178 2.17645 -115.40624 660.23958
|
|
3020.0000 -120.40056 -116.80637 3.59419 2.11067 -116.28705 585.66021
|
|
3025.0000 -120.09769 -116.19929 3.89840 2.10168 -116.40745 594.75869
|
|
3030.0000 -119.93046 -115.45934 4.47111 2.17908 -115.37103 645.06875
|
|
3035.0000 -120.25350 -115.74208 4.51142 2.14360 -115.84610 610.67461
|
|
3040.0000 -118.45287 -114.43946 4.01341 2.19704 -115.13054 653.55781
|
|
3045.0000 -118.94861 -114.27689 4.67172 2.22719 -114.72678 677.61700
|
|
3050.0000 -119.25655 -114.94844 4.30811 2.27588 -114.07482 723.77354
|
|
3055.0000 -118.18269 -114.86037 3.32232 2.22552 -114.74909 666.33365
|
|
3060.0000 -119.51538 -115.16602 4.34936 2.22083 -114.81191 676.03215
|
|
3065.0000 -119.05395 -114.98490 4.06904 2.17152 -115.47220 641.67931
|
|
3070.0000 -119.01093 -114.73677 4.27417 2.20766 -114.98824 670.69381
|
|
3075.0000 -119.53579 -114.59534 4.94045 2.20555 -115.01659 692.98875
|
|
3080.0000 -119.47346 -114.69892 4.77454 2.22473 -114.75974 690.07624
|
|
3085.0000 -118.33765 -113.06999 5.26767 2.25421 -114.36494 700.71353
|
|
3090.0000 -119.93578 -115.55204 4.38373 2.25432 -114.36355 719.58962
|
|
3095.0000 -119.75753 -115.17722 4.58031 2.19266 -115.18919 675.61382
|
|
3100.0000 -119.69636 -115.91524 3.78112 2.17147 -115.47293 658.95873
|
|
3105.0000 -119.83358 -115.20546 4.62812 2.14761 -115.79244 625.16417
|
|
3110.0000 -119.86715 -116.15658 3.71056 2.14562 -115.81898 631.88615
|
|
3115.0000 -119.72325 -115.30195 4.42130 2.13466 -115.96580 629.74670
|
|
3120.0000 -119.25164 -115.78331 3.46833 2.16353 -115.57916 641.97949
|
|
3125.0000 -119.76727 -114.41923 5.34804 2.21293 -114.91767 635.57936
|
|
3130.0000 -117.28974 -113.00447 4.28526 2.30444 -113.69238 733.22058
|
|
3135.0000 -118.32001 -112.70105 5.61896 2.38187 -112.65558 795.81617
|
|
3140.0000 -118.19708 -112.81983 5.37725 2.37228 -112.78400 798.14270
|
|
3145.0000 -118.00460 -113.41008 4.59452 2.36066 -112.93952 780.98412
|
|
3150.0000 -118.31859 -113.91589 4.40270 2.28593 -113.94023 706.77067
|
|
3155.0000 -119.18779 -115.20541 3.98238 2.26503 -114.22013 684.80277
|
|
3160.0000 -119.44020 -114.92146 4.51873 2.14479 -115.83020 613.91656
|
|
3165.0000 -118.80427 -114.73264 4.07163 2.21005 -114.95625 683.71993
|
|
3170.0000 -118.31607 -113.82941 4.48667 2.26693 -114.19462 726.55753
|
|
3175.0000 -118.36971 -114.27067 4.09904 2.27022 -114.15062 691.46595
|
|
3180.0000 -118.42833 -114.34370 4.08463 2.26733 -114.18927 677.96423
|
|
3185.0000 -120.14501 -116.04927 4.09575 2.23348 -114.64257 690.19922
|
|
3190.0000 -119.32301 -115.40136 3.92165 2.16298 -115.58659 665.35681
|
|
3195.0000 -118.16477 -114.12397 4.04080 2.23755 -114.58811 726.69152
|
|
3200.0000 -119.03035 -114.73414 4.29621 2.24937 -114.42974 698.67222
|
|
3205.0000 -119.31286 -114.55901 4.75385 2.24314 -114.51313 666.02266
|
|
3210.0000 -119.86077 -115.82539 4.03538 2.19202 -115.19775 674.16761
|
|
3215.0000 -120.01102 -115.11431 4.89671 2.14671 -115.80449 637.23950
|
|
3220.0000 -118.81365 -115.01787 3.79578 2.24182 -114.53091 734.08807
|
|
3225.0000 -119.38566 -115.37519 4.01046 2.23081 -114.67835 697.03466
|
|
3230.0000 -119.37447 -115.84423 3.53024 2.15011 -115.75889 618.36866
|
|
3235.0000 -121.16566 -117.21793 3.94773 2.08615 -116.61535 579.73418
|
|
3240.0000 -120.13945 -116.28544 3.85401 2.09365 -116.51498 587.39407
|
|
3245.0000 -119.90854 -116.08713 3.82142 2.09525 -116.49349 587.11627
|
|
3250.0000 -119.81041 -116.15324 3.65717 2.14538 -115.82229 632.60322
|
|
MELTING PROCESS: loop number 14 T-loop= 695.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 695.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.14123 0.09541 -4.29325
|
|
force_rgl> df(natom) 1.74835 -0.45271 -1.12387
|
|
3255.0000 -119.53974 -115.14281 4.39693 2.11771 -116.19276 597.90106
|
|
3260.0000 -119.17306 -114.64802 4.52504 2.19706 -115.13021 665.20497
|
|
3265.0000 -120.20756 -116.00603 4.20153 2.18292 -115.31951 655.99045
|
|
3270.0000 -119.63531 -115.73824 3.89707 2.17448 -115.43261 628.82372
|
|
3275.0000 -118.96080 -114.94343 4.01736 2.17051 -115.48579 643.48363
|
|
3280.0000 -119.79561 -116.21924 3.57637 2.15590 -115.68139 634.65632
|
|
3285.0000 -119.16807 -115.27725 3.89082 2.16029 -115.62258 635.90406
|
|
3290.0000 -117.33528 -112.89581 4.43947 2.26159 -114.26616 685.76296
|
|
3295.0000 -118.75811 -112.72442 6.03368 2.33605 -113.26902 771.86863
|
|
3300.0000 -119.06947 -114.59989 4.46959 2.27602 -114.07297 734.09841
|
|
3305.0000 -119.29468 -114.70842 4.58626 2.23152 -114.66882 721.39728
|
|
3310.0000 -119.56384 -115.88946 3.67438 2.18213 -115.33009 678.12841
|
|
3315.0000 -120.15346 -115.40923 4.74422 2.16351 -115.57952 633.55073
|
|
3320.0000 -119.29870 -115.08282 4.21587 2.20476 -115.02706 665.04025
|
|
3325.0000 -118.71251 -115.06315 3.64936 2.22373 -114.77307 687.04958
|
|
3330.0000 -120.07774 -116.47008 3.60766 2.15355 -115.71285 648.64925
|
|
3335.0000 -119.02873 -114.04928 4.97946 2.23565 -114.61353 739.44402
|
|
3340.0000 -119.57670 -113.98614 5.59057 2.26770 -114.18438 744.72063
|
|
3345.0000 -119.12348 -115.15682 3.96666 2.18125 -115.34198 648.22780
|
|
3350.0000 -119.67565 -115.28667 4.38898 2.17893 -115.37301 631.98481
|
|
3355.0000 -119.07036 -115.91356 3.15681 2.20768 -114.98797 667.54678
|
|
3360.0000 -120.34507 -117.17623 3.16883 2.10377 -116.37948 556.57512
|
|
3365.0000 -120.98456 -116.74745 4.23711 2.09515 -116.49492 596.36797
|
|
3370.0000 -119.15671 -115.06740 4.08931 2.12568 -116.08606 609.41516
|
|
3375.0000 -119.61672 -115.37018 4.24654 2.23102 -114.67547 683.47111
|
|
3380.0000 -119.06189 -114.75253 4.30935 2.21214 -114.92824 660.59126
|
|
3385.0000 -118.58216 -114.81891 3.76325 2.17605 -115.41160 627.04309
|
|
3390.0000 -118.50876 -114.29996 4.20880 2.26743 -114.18796 699.42594
|
|
3395.0000 -118.88439 -114.65694 4.22745 2.24867 -114.43912 720.29297
|
|
3400.0000 -118.34770 -113.77026 4.57744 2.30941 -113.62579 755.90083
|
|
3405.0000 -118.73381 -113.29335 5.44046 2.28237 -113.98782 747.26240
|
|
3410.0000 -119.08719 -114.74656 4.34063 2.30106 -113.73756 737.72488
|
|
3415.0000 -118.41421 -113.32311 5.09110 2.26713 -114.19196 708.55680
|
|
3420.0000 -119.19538 -114.94040 4.25498 2.27072 -114.14386 732.94189
|
|
3425.0000 -118.36501 -114.12544 4.23957 2.24788 -114.44977 685.83821
|
|
3430.0000 -117.22680 -113.32410 3.90270 2.29100 -113.87226 736.18697
|
|
3435.0000 -119.28806 -114.43354 4.85452 2.26795 -114.18104 728.37820
|
|
3440.0000 -118.91718 -115.05536 3.86182 2.21919 -114.83384 674.47076
|
|
3445.0000 -119.98268 -116.23668 3.74600 2.13293 -115.98891 597.33148
|
|
3450.0000 -119.67857 -115.65042 4.02815 2.16883 -115.50830 639.34388
|
|
3455.0000 -119.92498 -115.64129 4.28370 2.12351 -116.11517 623.59075
|
|
3460.0000 -118.50999 -112.84165 5.66834 2.21848 -114.84347 677.32530
|
|
3465.0000 -118.02556 -112.82784 5.19772 2.33793 -113.24385 767.23300
|
|
3470.0000 -118.41979 -113.02503 5.39476 2.38939 -112.55485 785.54471
|
|
3475.0000 -118.55437 -114.23546 4.31890 2.28305 -113.97878 740.13896
|
|
3480.0000 -118.75228 -114.74153 4.01075 2.24290 -114.51637 690.82540
|
|
3485.0000 -118.60457 -113.79308 4.81149 2.25739 -114.32240 697.59912
|
|
3490.0000 -117.94441 -113.08400 4.86041 2.35642 -112.99636 775.66800
|
|
3495.0000 -117.84874 -113.25235 4.59639 2.32203 -113.45685 756.51085
|
|
3500.0000 -117.79960 -113.16353 4.63607 2.36344 -112.90227 790.80219
|
|
MELTING PROCESS: loop number 15 T-loop= 720.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 720.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.55376 -2.66243 -4.49159
|
|
force_rgl> df(natom) -3.43064 0.84170 2.31008
|
|
3505.0000 -118.52714 -113.12973 5.39741 2.41643 -112.19270 823.20018
|
|
3510.0000 -119.15754 -114.24728 4.91026 2.29910 -113.76389 751.62013
|
|
3515.0000 -118.22080 -113.56180 4.65900 2.27275 -114.11676 674.74485
|
|
3520.0000 -117.70575 -113.45094 4.25481 2.30966 -113.62246 725.04448
|
|
3525.0000 -118.63042 -113.90044 4.72998 2.33552 -113.27622 703.85430
|
|
3530.0000 -118.50589 -113.96800 4.53789 2.29239 -113.85369 724.20676
|
|
3535.0000 -118.49945 -113.75128 4.74817 2.28248 -113.98647 730.73300
|
|
3540.0000 -119.73511 -114.35247 5.38263 2.28149 -113.99968 773.89807
|
|
3545.0000 -119.47781 -113.78385 5.69396 2.22325 -114.77947 693.47964
|
|
3550.0000 -119.38337 -114.93922 4.44415 2.29049 -113.87917 748.34624
|
|
3555.0000 -119.46217 -114.77582 4.68635 2.24587 -114.47664 691.80608
|
|
3560.0000 -118.19841 -114.02729 4.17112 2.23704 -114.59489 706.49379
|
|
3565.0000 -118.42989 -114.53511 3.89478 2.28941 -113.89355 725.00151
|
|
3570.0000 -118.36939 -113.85564 4.51376 2.26331 -114.24309 726.15262
|
|
3575.0000 -117.68192 -113.13628 4.54564 2.33340 -113.30453 747.28344
|
|
3580.0000 -118.10161 -114.31706 3.78455 2.30402 -113.69801 742.34833
|
|
3585.0000 -118.72119 -114.05264 4.66855 2.27593 -114.07413 718.13937
|
|
3590.0000 -119.07936 -114.05327 5.02608 2.28926 -113.89562 730.15320
|
|
3595.0000 -117.82361 -113.82690 3.99671 2.25506 -114.35360 682.77617
|
|
3600.0000 -118.46982 -113.75249 4.71733 2.30262 -113.71675 752.90646
|
|
3605.0000 -117.34621 -112.99613 4.35008 2.32064 -113.47548 752.64740
|
|
3610.0000 -119.56751 -114.45541 5.11210 2.29059 -113.87776 721.89798
|
|
3615.0000 -119.30655 -113.53112 5.77543 2.27725 -114.05645 744.99130
|
|
3620.0000 -118.44439 -113.90240 4.54198 2.26579 -114.20985 726.34440
|
|
3625.0000 -118.13972 -113.73204 4.40768 2.28506 -113.95189 738.69166
|
|
3630.0000 -119.51277 -114.63680 4.87597 2.28084 -114.00836 720.97308
|
|
3635.0000 -117.82327 -113.83506 3.98821 2.26460 -114.22584 723.08229
|
|
3640.0000 -118.78999 -113.80071 4.98929 2.25867 -114.30528 684.58122
|
|
3645.0000 -118.71001 -113.90769 4.80232 2.29113 -113.87060 745.51039
|
|
3650.0000 -119.31370 -115.15658 4.15712 2.24127 -114.53828 684.45530
|
|
3655.0000 -119.42432 -114.35317 5.07116 2.16648 -115.53967 648.28359
|
|
3660.0000 -119.14614 -113.53409 5.61205 2.28162 -113.99795 722.10252
|
|
3665.0000 -118.03249 -113.26730 4.76519 2.33978 -113.21916 757.24464
|
|
3670.0000 -119.03952 -113.45895 5.58056 2.31136 -113.59975 738.24542
|
|
3675.0000 -117.94691 -113.81149 4.13542 2.28495 -113.95340 748.85386
|
|
3680.0000 -119.40526 -115.28850 4.11676 2.27130 -114.13612 698.00955
|
|
3685.0000 -119.21798 -114.47438 4.74360 2.19378 -115.17410 650.58275
|
|
3690.0000 -117.87203 -113.79485 4.07718 2.25815 -114.31223 723.56018
|
|
3695.0000 -118.22760 -114.05628 4.17132 2.29051 -113.87883 734.25568
|
|
3700.0000 -118.39131 -114.08833 4.30298 2.27271 -114.11719 697.12607
|
|
3705.0000 -119.61060 -114.37593 5.23467 2.25248 -114.38811 699.95278
|
|
3710.0000 -118.31114 -114.55078 3.76036 2.25102 -114.40769 669.58367
|
|
3715.0000 -117.86809 -114.00589 3.86220 2.26764 -114.18509 710.99153
|
|
3720.0000 -116.71376 -112.56256 4.15121 2.31743 -113.51843 744.40563
|
|
3725.0000 -118.71105 -114.09857 4.61248 2.37681 -112.72334 819.45621
|
|
3730.0000 -119.18225 -114.64252 4.53974 2.23546 -114.61606 666.14458
|
|
3735.0000 -119.05953 -114.40071 4.65882 2.23951 -114.56186 694.24151
|
|
3740.0000 -118.08846 -113.39074 4.69772 2.28193 -113.99373 725.70820
|
|
3745.0000 -118.13820 -114.16446 3.97374 2.27839 -114.04123 706.12096
|
|
3750.0000 -118.53500 -113.75791 4.77709 2.26656 -114.19958 699.72035
|
|
MELTING PROCESS: loop number 16 T-loop= 745.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 745.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.83368 4.84213 3.41348
|
|
force_rgl> df(natom) -0.80643 1.93169 -2.38977
|
|
3755.0000 -119.04112 -114.22079 4.82033 2.25671 -114.33142 708.48626
|
|
3760.0000 -116.53065 -112.57053 3.96012 2.35522 -113.01240 775.17816
|
|
3765.0000 -117.83773 -113.08044 4.75729 2.42524 -112.07475 809.81368
|
|
3770.0000 -118.36588 -114.48869 3.87719 2.25161 -114.39981 696.13193
|
|
3775.0000 -118.53226 -113.67058 4.86168 2.25487 -114.35616 710.47336
|
|
3780.0000 -118.77005 -113.99192 4.77813 2.27628 -114.06940 714.15678
|
|
3785.0000 -119.30011 -115.20234 4.09777 2.23826 -114.57853 680.30996
|
|
3790.0000 -119.57053 -115.39576 4.17477 2.19522 -115.15491 636.56508
|
|
3795.0000 -118.52679 -113.97292 4.55387 2.23790 -114.58336 669.48151
|
|
3800.0000 -119.25853 -114.35116 4.90737 2.26651 -114.20028 689.25878
|
|
3805.0000 -119.76667 -115.00863 4.75804 2.21176 -114.93340 692.42002
|
|
3810.0000 -119.56045 -114.61540 4.94505 2.22004 -114.82247 662.29159
|
|
3815.0000 -117.41978 -113.15518 4.26460 2.26166 -114.26514 719.00720
|
|
3820.0000 -117.93690 -112.56807 5.36883 2.40701 -112.31893 802.00409
|
|
3825.0000 -117.96244 -113.17495 4.78749 2.36162 -112.92666 783.55592
|
|
3830.0000 -117.68231 -112.49673 5.18558 2.35170 -113.05953 757.58794
|
|
3835.0000 -118.01374 -112.85791 5.15583 2.34084 -113.20488 758.65102
|
|
3840.0000 -118.91476 -113.70752 5.20724 2.33595 -113.27047 763.82663
|
|
3845.0000 -118.12420 -114.39021 3.73399 2.25101 -114.40778 682.66195
|
|
3850.0000 -119.55015 -114.98300 4.56715 2.23108 -114.67471 699.35691
|
|
3855.0000 -118.67001 -113.81272 4.85728 2.25134 -114.40346 713.22883
|
|
3860.0000 -116.81010 -112.75101 4.05909 2.34190 -113.19075 746.22487
|
|
3865.0000 -117.62178 -112.76177 4.86001 2.35904 -112.96121 782.49627
|
|
3870.0000 -118.04974 -113.97766 4.07208 2.34730 -113.11844 748.73746
|
|
3875.0000 -118.17133 -113.43830 4.73303 2.30812 -113.64301 736.13295
|
|
3880.0000 -118.65910 -114.24220 4.41690 2.29518 -113.81637 723.72386
|
|
3885.0000 -117.80371 -113.37210 4.43161 2.29725 -113.78859 721.31365
|
|
3890.0000 -118.54220 -113.10850 5.43371 2.33528 -113.27935 764.30949
|
|
3895.0000 -119.01668 -114.41201 4.60467 2.27804 -114.04590 741.92784
|
|
3900.0000 -118.06492 -114.30057 3.76435 2.24342 -114.50951 721.68941
|
|
3905.0000 -118.53471 -113.71641 4.81830 2.28575 -113.94263 711.05256
|
|
3910.0000 -118.93472 -113.77217 5.16255 2.31655 -113.53018 767.20081
|
|
3915.0000 -117.74705 -112.74607 5.00098 2.35360 -113.03402 787.62524
|
|
3920.0000 -119.10751 -114.53498 4.57253 2.27780 -114.04909 722.27931
|
|
3925.0000 -118.43659 -113.50601 4.93058 2.31894 -113.49822 787.10431
|
|
3930.0000 -117.12455 -113.31821 3.80634 2.29758 -113.78416 734.83667
|
|
3935.0000 -118.27254 -114.29470 3.97783 2.29987 -113.75358 723.08379
|
|
3940.0000 -117.84827 -112.79231 5.05596 2.32285 -113.44586 745.50634
|
|
3945.0000 -117.80604 -112.95934 4.84671 2.37536 -112.74265 807.73691
|
|
3950.0000 -117.24991 -113.38054 3.86936 2.32537 -113.41205 729.70450
|
|
3955.0000 -119.03518 -114.19898 4.83620 2.34113 -113.20104 741.78393
|
|
3960.0000 -119.73363 -114.11984 5.61379 2.33315 -113.30787 774.50140
|
|
3965.0000 -118.00715 -113.62641 4.38074 2.27285 -114.11541 743.34360
|
|
3970.0000 -118.78594 -113.70877 5.07717 2.32606 -113.40284 787.23096
|
|
3975.0000 -117.72326 -112.86325 4.86001 2.30360 -113.70361 735.49141
|
|
3980.0000 -117.74295 -112.64353 5.09942 2.37587 -112.73588 806.72243
|
|
3985.0000 -118.33582 -112.08895 6.24687 2.36968 -112.81878 795.59504
|
|
3990.0000 -116.89119 -113.05904 3.83215 2.39197 -112.52029 795.70165
|
|
3995.0000 -118.01853 -113.71802 4.30050 2.32091 -113.47183 750.91682
|
|
4000.0000 -118.67303 -113.98404 4.68899 2.29538 -113.81368 718.12432
|
|
MELTING PROCESS: loop number 17 T-loop= 770.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 770.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.07760 0.17091 -0.20291
|
|
force_rgl> df(natom) 0.68569 -2.02403 -1.24407
|
|
4005.0000 -118.02814 -113.98490 4.04324 2.29485 -113.82078 731.11182
|
|
4010.0000 -116.96683 -112.13700 4.82983 2.33855 -113.23560 742.88386
|
|
4015.0000 -117.61656 -112.26410 5.35246 2.42419 -112.08884 831.19686
|
|
4020.0000 -116.77876 -111.73122 5.04754 2.45752 -111.64252 843.27921
|
|
4025.0000 -116.95354 -112.62587 4.32767 2.44338 -111.83189 817.16588
|
|
4030.0000 -118.35696 -113.02841 5.32856 2.34624 -113.13268 753.45145
|
|
4035.0000 -118.74563 -113.61154 5.13409 2.35054 -113.07509 805.28964
|
|
4040.0000 -117.79278 -112.93408 4.85869 2.31214 -113.58921 730.44137
|
|
4045.0000 -117.62967 -111.95296 5.67671 2.37439 -112.75571 816.92040
|
|
4050.0000 -118.11526 -112.58517 5.53009 2.38991 -112.54790 815.36037
|
|
4055.0000 -117.58390 -113.29606 4.28784 2.32233 -113.45278 759.44197
|
|
4060.0000 -118.67190 -113.98984 4.68206 2.32894 -113.36434 754.69823
|
|
4065.0000 -118.76303 -114.28343 4.47961 2.25930 -114.29683 714.50573
|
|
4070.0000 -117.20746 -112.15030 5.05716 2.35298 -113.04244 788.85444
|
|
4075.0000 -116.29074 -111.57136 4.71938 2.41624 -112.19530 831.82857
|
|
4080.0000 -118.12246 -112.51842 5.60403 2.43643 -111.92490 837.24376
|
|
4085.0000 -118.02921 -112.97973 5.04948 2.36368 -112.89914 810.02098
|
|
4090.0000 -117.54998 -112.63157 4.91841 2.38146 -112.66107 797.39075
|
|
4095.0000 -116.95445 -111.44981 5.50464 2.40447 -112.35291 827.57346
|
|
4100.0000 -118.28145 -112.05254 6.22890 2.47284 -111.43735 874.90985
|
|
4105.0000 -118.32923 -113.16237 5.16686 2.39589 -112.46781 801.50365
|
|
4110.0000 -118.11486 -113.26044 4.85443 2.38508 -112.61252 778.87052
|
|
4115.0000 -118.17998 -112.95219 5.22779 2.38530 -112.60959 752.41107
|
|
4120.0000 -118.48074 -113.25147 5.22927 2.33045 -113.34409 783.90865
|
|
4125.0000 -119.26249 -115.41918 3.84330 2.30956 -113.62380 762.10503
|
|
4130.0000 -116.78622 -111.64672 5.13950 2.34263 -113.18098 781.65710
|
|
4135.0000 -117.82809 -112.83557 4.99251 2.39091 -112.53451 827.57799
|
|
4140.0000 -117.82176 -112.95252 4.86924 2.39819 -112.43702 775.36157
|
|
4145.0000 -117.65899 -112.95405 4.70494 2.33777 -113.24611 774.68132
|
|
4150.0000 -117.27510 -112.19881 5.07630 2.42179 -112.12102 830.12846
|
|
4155.0000 -118.21316 -112.60937 5.60379 2.38671 -112.59069 766.55052
|
|
4160.0000 -118.41874 -113.96318 4.45556 2.34946 -113.08953 772.22492
|
|
4165.0000 -118.40779 -114.32362 4.08417 2.30359 -113.70370 745.51311
|
|
4170.0000 -118.69795 -114.81938 3.87857 2.26590 -114.20846 721.41416
|
|
4175.0000 -118.06287 -113.67009 4.39278 2.31126 -113.60101 733.98362
|
|
4180.0000 -118.65832 -114.30161 4.35671 2.30116 -113.73624 754.06410
|
|
4185.0000 -118.52066 -113.98253 4.53813 2.28337 -113.97448 718.98526
|
|
4190.0000 -118.31503 -113.95832 4.35671 2.28887 -113.90083 712.77779
|
|
4195.0000 -117.85626 -113.56032 4.29594 2.32561 -113.40889 726.83086
|
|
4200.0000 -119.99711 -115.04987 4.94724 2.27908 -114.03197 730.58641
|
|
4205.0000 -117.35305 -113.18765 4.16541 2.31124 -113.60130 779.94120
|
|
4210.0000 -118.39815 -113.83322 4.56493 2.31629 -113.53365 753.59145
|
|
4215.0000 -117.59462 -112.73495 4.85967 2.35812 -112.97353 760.77146
|
|
4220.0000 -118.14793 -114.14009 4.00784 2.31796 -113.51129 742.39290
|
|
4225.0000 -118.08892 -113.94662 4.14231 2.28923 -113.89601 720.25844
|
|
4230.0000 -118.61229 -113.51035 5.10194 2.31866 -113.50200 746.82546
|
|
4235.0000 -117.05125 -112.92663 4.12462 2.31634 -113.53300 748.55072
|
|
4240.0000 -117.72263 -112.62186 5.10077 2.36708 -112.85359 809.22176
|
|
4245.0000 -117.92306 -113.33921 4.58385 2.32171 -113.46107 784.00823
|
|
4250.0000 -119.34064 -113.12062 6.22002 2.36217 -112.91931 802.88026
|
|
MELTING PROCESS: loop number 18 T-loop= 795.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 795.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.70888 0.02345 -2.72067
|
|
force_rgl> df(natom) -1.19024 -2.43152 0.75377
|
|
4255.0000 -119.03831 -113.82737 5.21095 2.29487 -113.82051 761.25429
|
|
4260.0000 -119.00353 -114.13579 4.86774 2.27422 -114.09699 732.16054
|
|
4265.0000 -118.08310 -113.63126 4.45183 2.29328 -113.84174 742.45156
|
|
4270.0000 -118.61780 -114.45806 4.15974 2.31004 -113.61739 748.39047
|
|
4275.0000 -119.01651 -113.72547 5.29104 2.25745 -114.32159 727.04745
|
|
4280.0000 -116.10978 -111.51541 4.59437 2.32138 -113.46546 783.25073
|
|
4285.0000 -117.68432 -112.89855 4.78578 2.38718 -112.58439 784.91999
|
|
4290.0000 -118.04609 -113.06013 4.98595 2.37345 -112.76827 817.15998
|
|
4295.0000 -117.03561 -111.76509 5.27052 2.38992 -112.54776 793.46021
|
|
4300.0000 -117.69356 -111.97650 5.71706 2.42751 -112.04441 862.65201
|
|
4305.0000 -117.23423 -112.01417 5.22007 2.43873 -111.89408 874.82369
|
|
4310.0000 -117.32648 -111.21792 6.10856 2.43097 -111.99800 828.19416
|
|
4315.0000 -116.06664 -110.82505 5.24158 2.46301 -111.56897 852.95190
|
|
4320.0000 -116.57051 -109.67095 6.89956 2.53666 -110.58281 879.61046
|
|
4325.0000 -118.40762 -113.31526 5.09236 2.46805 -111.50150 880.15913
|
|
4330.0000 -117.64211 -112.20761 5.43449 2.36259 -112.91372 782.80694
|
|
4335.0000 -117.29221 -112.33701 4.95520 2.38482 -112.61608 807.52557
|
|
4340.0000 -117.38042 -112.44970 4.93071 2.37276 -112.77746 804.29909
|
|
4345.0000 -118.74649 -114.01422 4.73227 2.32393 -113.43142 757.24715
|
|
4350.0000 -117.02790 -112.36132 4.66658 2.35872 -112.96556 774.12422
|
|
4355.0000 -117.62381 -112.71692 4.90689 2.41704 -112.18465 808.02389
|
|
4360.0000 -117.32664 -112.22692 5.09972 2.42942 -112.01876 853.02341
|
|
4365.0000 -116.52725 -111.42994 5.09731 2.45245 -111.71045 848.35376
|
|
4370.0000 -118.14193 -112.86317 5.27876 2.41251 -112.24523 802.30947
|
|
4375.0000 -117.20197 -111.99846 5.20350 2.33815 -113.24100 751.36334
|
|
4380.0000 -118.33907 -112.95621 5.38286 2.41239 -112.24689 815.11422
|
|
4385.0000 -117.29141 -113.00311 4.28829 2.34893 -113.09658 768.47296
|
|
4390.0000 -117.86114 -112.39148 5.46966 2.37689 -112.72218 800.91844
|
|
4395.0000 -118.01264 -112.77417 5.23847 2.37705 -112.72008 839.09907
|
|
4400.0000 -117.22456 -112.61381 4.61076 2.38939 -112.55481 811.97482
|
|
4405.0000 -116.68424 -111.43155 5.25268 2.41618 -112.19607 827.34409
|
|
4410.0000 -116.64741 -111.81879 4.82862 2.44259 -111.84247 831.01297
|
|
4415.0000 -117.32555 -111.19117 6.13438 2.49164 -111.18561 907.32999
|
|
4420.0000 -116.66418 -112.17662 4.48756 2.46362 -111.56084 861.01813
|
|
4425.0000 -117.54672 -112.09908 5.44764 2.43536 -111.93929 855.18926
|
|
4430.0000 -117.86010 -113.38753 4.47257 2.38538 -112.60848 810.10594
|
|
4435.0000 -118.22409 -112.36681 5.85728 2.35929 -112.95790 764.05812
|
|
4440.0000 -116.73031 -111.47993 5.25038 2.45246 -111.71026 852.93797
|
|
4445.0000 -118.28795 -112.91656 5.37140 2.41817 -112.16945 805.80694
|
|
4450.0000 -117.79011 -111.18067 6.60944 2.42142 -112.12598 806.90161
|
|
4455.0000 -117.88674 -112.67665 5.21009 2.41547 -112.20561 844.79897
|
|
4460.0000 -118.07882 -113.00183 5.07699 2.32685 -113.39234 769.87465
|
|
4465.0000 -117.31480 -112.59537 4.71943 2.31174 -113.59464 763.54374
|
|
4470.0000 -117.74480 -113.54870 4.19610 2.34160 -113.19473 774.91679
|
|
4475.0000 -118.14318 -114.14182 4.00135 2.28827 -113.90884 709.95351
|
|
4480.0000 -119.62997 -114.33730 5.29267 2.24987 -114.42310 722.20993
|
|
4485.0000 -118.69417 -114.01264 4.68153 2.27113 -114.13838 747.03166
|
|
4490.0000 -116.49321 -111.71141 4.78180 2.32127 -113.46703 744.29760
|
|
4495.0000 -116.81256 -111.90159 4.91097 2.40642 -112.32680 810.35501
|
|
4500.0000 -117.56867 -112.05440 5.51427 2.40781 -112.30817 825.09345
|
|
MELTING PROCESS: loop number 19 T-loop= 820.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 820.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.63238 -2.29701 1.12712
|
|
force_rgl> df(natom) 2.65325 -1.79910 1.36035
|
|
4505.0000 -117.57650 -112.17690 5.39959 2.45068 -111.73413 835.28622
|
|
4510.0000 -118.86339 -113.62032 5.24307 2.35640 -112.99662 803.00521
|
|
4515.0000 -119.64154 -114.89204 4.74949 2.27493 -114.08749 725.72267
|
|
4520.0000 -118.57414 -114.18043 4.39371 2.24605 -114.47423 710.49950
|
|
4525.0000 -117.29712 -112.56724 4.72988 2.33744 -113.25047 777.09197
|
|
4530.0000 -116.63904 -112.38834 4.25070 2.39407 -112.49217 797.54755
|
|
4535.0000 -117.26569 -112.25847 5.00723 2.44168 -111.85460 811.72857
|
|
4540.0000 -117.02403 -112.14426 4.87977 2.41152 -112.25843 796.87730
|
|
4545.0000 -117.85743 -111.79677 6.06066 2.41635 -112.19378 825.80750
|
|
4550.0000 -117.34231 -111.87936 5.46294 2.39967 -112.41716 823.10841
|
|
4555.0000 -118.36735 -112.30023 6.06712 2.41229 -112.24813 826.03273
|
|
4560.0000 -116.81558 -112.02947 4.78611 2.44766 -111.77457 847.20718
|
|
4565.0000 -116.58345 -111.36780 5.21564 2.45779 -111.63887 870.82150
|
|
4570.0000 -117.60580 -113.04926 4.55655 2.43453 -111.95040 809.81834
|
|
4575.0000 -117.26444 -111.64932 5.61512 2.39222 -112.51688 804.19812
|
|
4580.0000 -117.42217 -111.77094 5.65123 2.46856 -111.49464 883.51103
|
|
4585.0000 -116.51929 -111.15392 5.36537 2.50019 -111.07110 901.69253
|
|
4590.0000 -117.38868 -111.23028 6.15840 2.51622 -110.85650 912.79110
|
|
4595.0000 -117.60969 -112.97683 4.63286 2.44645 -111.79078 873.17795
|
|
4600.0000 -116.87285 -112.45890 4.41394 2.39280 -112.50912 819.54141
|
|
4605.0000 -117.86377 -112.40710 5.45667 2.36832 -112.83695 798.18781
|
|
4610.0000 -118.46494 -113.45268 5.01226 2.34279 -113.17877 778.41274
|
|
4615.0000 -118.49538 -114.15099 4.34439 2.32014 -113.48209 735.74454
|
|
4620.0000 -118.76432 -114.26790 4.49642 2.28123 -114.00311 719.65363
|
|
4625.0000 -118.59221 -113.97608 4.61612 2.29966 -113.75635 743.52444
|
|
4630.0000 -116.84404 -111.29672 5.54732 2.40680 -112.32176 780.89897
|
|
4635.0000 -117.89338 -112.45001 5.44337 2.45014 -111.74139 857.27721
|
|
4640.0000 -118.96182 -114.02282 4.93899 2.35444 -113.02283 808.88320
|
|
4645.0000 -118.74516 -113.01353 5.73163 2.29363 -113.83704 759.37019
|
|
4650.0000 -118.15639 -113.49331 4.66308 2.35518 -113.01295 783.53222
|
|
4655.0000 -118.33662 -112.89230 5.44433 2.35389 -113.03021 776.34066
|
|
4660.0000 -116.81236 -111.21588 5.59649 2.41310 -112.23732 811.42225
|
|
4665.0000 -117.82198 -113.44904 4.37294 2.40644 -112.32651 819.78501
|
|
4670.0000 -116.45143 -110.93828 5.51315 2.38172 -112.65757 799.30406
|
|
4675.0000 -116.54368 -112.41108 4.13260 2.47534 -111.40386 882.04437
|
|
4680.0000 -115.70174 -110.79716 4.90458 2.44306 -111.83612 843.63955
|
|
4685.0000 -115.71378 -111.13686 4.57692 2.51768 -110.83698 902.89507
|
|
4690.0000 -116.50981 -112.12627 4.38353 2.46320 -111.56641 820.28688
|
|
4695.0000 -115.78254 -110.82828 4.95427 2.46701 -111.51541 884.86047
|
|
4700.0000 -117.17145 -111.11224 6.05921 2.48020 -111.33879 854.55970
|
|
4705.0000 -116.27811 -110.40152 5.87659 2.47692 -111.38272 875.64560
|
|
4710.0000 -117.14419 -111.01590 6.12829 2.50717 -110.97763 889.22733
|
|
4715.0000 -117.13829 -112.60851 4.52978 2.46500 -111.54235 848.81079
|
|
4720.0000 -117.86231 -111.81637 6.04594 2.40232 -112.38170 805.78426
|
|
4725.0000 -117.36070 -112.27883 5.08187 2.40944 -112.28637 801.75247
|
|
4730.0000 -117.03914 -111.17956 5.85957 2.44426 -111.82013 849.85505
|
|
4735.0000 -116.85452 -112.20866 4.64586 2.39561 -112.47149 809.24728
|
|
4740.0000 -119.29713 -114.42087 4.87625 2.29901 -113.76511 779.77342
|
|
4745.0000 -117.35923 -112.68442 4.67481 2.31865 -113.50210 769.95271
|
|
4750.0000 -117.28330 -112.11077 5.17253 2.40927 -112.28862 792.74016
|
|
MELTING PROCESS: loop number 20 T-loop= 845.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 845.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.35454 1.19677 3.65465
|
|
force_rgl> df(natom) 1.09169 2.08528 0.87561
|
|
4755.0000 -118.04372 -113.67053 4.37318 2.37299 -112.77449 782.68140
|
|
4760.0000 -117.96097 -111.92208 6.03889 2.33703 -113.25589 744.33399
|
|
4765.0000 -117.04849 -111.61090 5.43759 2.52416 -110.75012 877.36633
|
|
4770.0000 -117.28358 -111.48121 5.80237 2.43512 -111.94255 834.28697
|
|
4775.0000 -115.65567 -110.04950 5.60617 2.50675 -110.98333 862.53987
|
|
4780.0000 -116.03319 -110.74833 5.28486 2.53350 -110.62517 887.42265
|
|
4785.0000 -117.84659 -112.80191 5.04468 2.43678 -111.92028 849.01861
|
|
4790.0000 -117.79856 -113.50545 4.29311 2.32145 -113.46455 745.08013
|
|
4795.0000 -117.76622 -112.54259 5.22364 2.32104 -113.47004 769.61848
|
|
4800.0000 -118.22553 -112.10884 6.11668 2.40167 -112.39044 817.70770
|
|
4805.0000 -117.08221 -111.11072 5.97149 2.45180 -111.71918 835.95823
|
|
4810.0000 -117.49307 -112.33779 5.15528 2.44702 -111.78315 834.30132
|
|
4815.0000 -117.82437 -112.96971 4.85466 2.36264 -112.91300 770.31096
|
|
4820.0000 -117.53035 -111.58382 5.94653 2.42337 -112.09979 812.57334
|
|
4825.0000 -116.75932 -111.81516 4.94417 2.46672 -111.51937 854.78873
|
|
4830.0000 -116.59664 -111.13390 5.46275 2.47383 -111.42416 866.34006
|
|
4835.0000 -115.16231 -110.25186 4.91045 2.54312 -110.49631 920.99047
|
|
4840.0000 -116.54380 -111.87052 4.67328 2.50365 -111.02479 894.20827
|
|
4845.0000 -118.10859 -113.27163 4.83695 2.39484 -112.48179 774.46109
|
|
4850.0000 -117.03542 -112.47130 4.56412 2.35963 -112.95335 755.74643
|
|
4855.0000 -114.73397 -109.36286 5.37112 2.51881 -110.82187 889.77608
|
|
4860.0000 -116.65837 -111.06918 5.58919 2.58730 -109.90475 919.90182
|
|
4865.0000 -114.84893 -110.22178 4.62715 2.49315 -111.16545 847.85541
|
|
4870.0000 -117.62497 -110.98642 6.63855 2.52766 -110.70336 877.44800
|
|
4875.0000 -117.75021 -113.12214 4.62807 2.40511 -112.34429 826.07983
|
|
4880.0000 -119.15221 -113.02329 6.12892 2.37223 -112.78462 790.50196
|
|
4885.0000 -117.96275 -113.16471 4.79804 2.34068 -113.20706 790.03916
|
|
4890.0000 -117.75491 -113.00498 4.74993 2.37142 -112.79549 784.26651
|
|
4895.0000 -117.33530 -112.81073 4.52457 2.37031 -112.81033 805.16478
|
|
4900.0000 -118.67833 -114.07424 4.60409 2.31408 -113.56327 742.15257
|
|
4905.0000 -117.19264 -112.19650 4.99614 2.36102 -112.93472 763.63221
|
|
4910.0000 -117.69698 -111.76428 5.93271 2.44158 -111.85603 829.33998
|
|
4915.0000 -116.61000 -111.43801 5.17199 2.49774 -111.10401 902.45113
|
|
4920.0000 -117.80262 -112.28196 5.52066 2.45815 -111.63415 842.66081
|
|
4925.0000 -117.05315 -111.53120 5.52195 2.41066 -112.27006 806.96009
|
|
4930.0000 -117.51857 -112.63287 4.88571 2.40941 -112.28673 798.71422
|
|
4935.0000 -116.14086 -111.06552 5.07534 2.45299 -111.70322 821.40371
|
|
4940.0000 -115.90475 -111.17273 4.73202 2.51445 -110.88025 883.33462
|
|
4945.0000 -117.54156 -111.42225 6.11931 2.49209 -111.17966 877.55375
|
|
4950.0000 -117.33918 -111.67783 5.66134 2.48636 -111.25638 892.88664
|
|
4955.0000 -115.73219 -110.21276 5.51943 2.54770 -110.43494 921.39058
|
|
4960.0000 -117.08387 -111.57597 5.50790 2.49927 -111.08348 884.54467
|
|
4965.0000 -117.80989 -112.89609 4.91380 2.43636 -111.92585 823.51838
|
|
4970.0000 -116.79274 -111.56886 5.22388 2.37909 -112.69272 799.29798
|
|
4975.0000 -117.03513 -111.46506 5.57008 2.50369 -111.02433 912.47197
|
|
4980.0000 -115.74028 -111.39232 4.34796 2.47836 -111.36346 860.93413
|
|
4985.0000 -117.10636 -110.54765 6.55871 2.54702 -110.44407 910.30314
|
|
4990.0000 -115.67325 -110.65388 5.01937 2.56184 -110.24563 911.18018
|
|
4995.0000 -116.54228 -110.92300 5.61928 2.51470 -110.87688 897.24660
|
|
5000.0000 -116.17590 -111.24725 4.92865 2.52594 -110.72634 910.08050
|
|
MELTING PROCESS: loop number 21 T-loop= 870.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 870.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.07343 -1.03420 -0.99872
|
|
force_rgl> df(natom) -3.25626 0.53902 -0.96763
|
|
5005.0000 -118.06737 -112.91699 5.15039 2.39319 -112.50390 797.64339
|
|
5010.0000 -116.61067 -111.41880 5.19187 2.43541 -111.93860 824.17263
|
|
5015.0000 -116.76467 -111.52990 5.23477 2.49367 -111.15844 911.31227
|
|
5020.0000 -116.46689 -111.99548 4.47140 2.40351 -112.36579 806.61772
|
|
5025.0000 -117.93732 -112.65529 5.28203 2.35667 -112.99291 803.19663
|
|
5030.0000 -117.30020 -112.18519 5.11501 2.38997 -112.54711 832.62778
|
|
5035.0000 -117.57392 -111.47672 6.09720 2.42937 -112.01950 826.55141
|
|
5040.0000 -117.84042 -111.50171 6.33871 2.49748 -111.10748 911.49573
|
|
5045.0000 -116.65821 -111.10493 5.55328 2.45901 -111.62252 859.90406
|
|
5050.0000 -116.75542 -112.31430 4.44112 2.43060 -112.00304 842.62348
|
|
5055.0000 -117.41706 -112.78460 4.63246 2.41675 -112.18844 822.24997
|
|
5060.0000 -118.77393 -112.74217 6.03176 2.34678 -113.12545 769.83580
|
|
5065.0000 -118.24236 -112.05317 6.18920 2.37112 -112.79942 812.60188
|
|
5070.0000 -117.93562 -112.38460 5.55102 2.45503 -111.67582 866.30111
|
|
5075.0000 -116.94963 -111.46787 5.48176 2.43322 -111.96799 857.66286
|
|
5080.0000 -117.09344 -111.54037 5.55307 2.51839 -110.82744 879.86439
|
|
5085.0000 -117.91320 -112.09108 5.82213 2.46882 -111.49127 874.69410
|
|
5090.0000 -117.26801 -112.48948 4.77854 2.45935 -111.61801 893.13198
|
|
5095.0000 -115.71081 -109.59322 6.11759 2.52019 -110.80332 907.13717
|
|
5100.0000 -116.06271 -111.02934 5.03337 2.55055 -110.39678 933.38386
|
|
5105.0000 -114.83360 -108.84386 5.98975 2.52415 -110.75027 887.90037
|
|
5110.0000 -117.00225 -111.58619 5.41606 2.52930 -110.68140 903.81401
|
|
5115.0000 -115.74170 -110.44789 5.29382 2.50039 -111.06849 934.25495
|
|
5120.0000 -117.40348 -112.10915 5.29433 2.48831 -111.23030 909.39652
|
|
5125.0000 -117.62359 -111.94004 5.68356 2.46167 -111.58702 876.63827
|
|
5130.0000 -118.69798 -113.57120 5.12678 2.40880 -112.29496 845.91429
|
|
5135.0000 -117.53873 -112.97124 4.56749 2.36403 -112.89437 805.16322
|
|
5140.0000 -117.98729 -112.03177 5.95551 2.39014 -112.54474 815.92903
|
|
5145.0000 -117.30931 -112.18422 5.12509 2.39110 -112.53197 817.33408
|
|
5150.0000 -117.02585 -111.46358 5.56227 2.48259 -111.30677 896.79662
|
|
5155.0000 -116.98880 -111.50019 5.48861 2.44880 -111.75933 874.36635
|
|
5160.0000 -117.29587 -111.52518 5.77069 2.46963 -111.48038 859.43162
|
|
5165.0000 -115.59617 -110.99973 4.59643 2.43427 -111.95382 809.12551
|
|
5170.0000 -117.45154 -111.82695 5.62459 2.51122 -110.92342 872.38396
|
|
5175.0000 -117.05862 -111.72369 5.33493 2.44052 -111.87012 842.53470
|
|
5180.0000 -116.66647 -112.16134 4.50513 2.43831 -111.89980 817.00270
|
|
5185.0000 -116.16286 -111.76546 4.39739 2.45587 -111.66464 811.55950
|
|
5190.0000 -116.49531 -110.97927 5.51604 2.47403 -111.42144 848.86349
|
|
5195.0000 -117.08645 -109.98715 7.09930 2.49014 -111.20576 877.64781
|
|
5200.0000 -116.31925 -111.03253 5.28673 2.50844 -110.96075 878.56406
|
|
5205.0000 -116.34535 -110.18168 6.16367 2.57921 -110.01306 954.03241
|
|
5210.0000 -116.47131 -109.65096 6.82035 2.59299 -109.82848 993.68426
|
|
5215.0000 -117.46744 -112.62152 4.84592 2.50116 -111.05815 916.87459
|
|
5220.0000 -117.32783 -112.11904 5.20879 2.38447 -112.62068 812.15327
|
|
5225.0000 -115.94169 -111.17786 4.76382 2.48457 -111.28031 863.78113
|
|
5230.0000 -116.91091 -111.98794 4.92298 2.49305 -111.16680 873.88927
|
|
5235.0000 -117.03966 -111.40352 5.63614 2.43955 -111.88322 849.67892
|
|
5240.0000 -116.74161 -110.88877 5.85284 2.49890 -111.08840 862.30451
|
|
5245.0000 -116.09349 -109.90374 6.18975 2.55521 -110.33440 943.56438
|
|
5250.0000 -116.28819 -110.60194 5.68625 2.51060 -110.93182 891.72361
|
|
MELTING PROCESS: loop number 22 T-loop= 895.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 895.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.45115 -1.50205 -6.02955
|
|
force_rgl> df(natom) 0.53254 2.10947 1.04855
|
|
5255.0000 -118.68262 -112.42769 6.25493 2.48273 -111.30494 877.27459
|
|
5260.0000 -117.79464 -112.44282 5.35182 2.42599 -112.06472 814.76437
|
|
5265.0000 -118.26354 -113.59914 4.66441 2.36688 -112.85621 756.35298
|
|
5270.0000 -116.67933 -111.95337 4.72596 2.39189 -112.52134 836.19523
|
|
5275.0000 -117.54105 -111.05912 6.48193 2.50979 -110.94260 913.66094
|
|
5280.0000 -116.65390 -111.97612 4.67778 2.43738 -111.91216 851.79656
|
|
5285.0000 -118.55058 -112.98231 5.56827 2.40702 -112.31882 837.23541
|
|
5290.0000 -117.30292 -111.35842 5.94450 2.44196 -111.85090 830.36391
|
|
5295.0000 -116.81151 -111.41545 5.39606 2.53656 -110.58415 873.69638
|
|
5300.0000 -117.22438 -111.13510 6.08928 2.46081 -111.59854 870.06313
|
|
5305.0000 -116.70190 -111.19575 5.50615 2.52152 -110.78560 924.46354
|
|
5310.0000 -116.26598 -111.49967 4.76632 2.47136 -111.45715 856.66459
|
|
5315.0000 -117.37699 -111.13373 6.24326 2.50240 -111.04159 914.12605
|
|
5320.0000 -117.52991 -112.41762 5.11229 2.46300 -111.56911 884.87326
|
|
5325.0000 -116.18956 -110.44159 5.74797 2.49078 -111.19718 907.44340
|
|
5330.0000 -116.90404 -111.15690 5.74713 2.49739 -111.10863 888.33966
|
|
5335.0000 -117.39255 -111.92208 5.47046 2.47420 -111.41916 881.59960
|
|
5340.0000 -116.27762 -110.16423 6.11339 2.47008 -111.47434 867.54049
|
|
5345.0000 -116.72049 -112.38416 4.33634 2.47067 -111.46651 853.94019
|
|
5350.0000 -116.58305 -111.58869 4.99436 2.41971 -112.14887 840.72831
|
|
5355.0000 -118.47346 -112.84177 5.63168 2.41777 -112.17484 800.89508
|
|
5360.0000 -116.52687 -111.39857 5.12830 2.41233 -112.24766 839.43734
|
|
5365.0000 -118.10664 -111.87324 6.23340 2.44478 -111.81315 884.70356
|
|
5370.0000 -117.61327 -111.99427 5.61900 2.45281 -111.70556 874.86042
|
|
5375.0000 -116.67388 -111.77612 4.89776 2.46043 -111.60350 890.12806
|
|
5380.0000 -117.07386 -111.70595 5.36790 2.42312 -112.10322 874.60900
|
|
5385.0000 -117.11803 -111.67601 5.44202 2.48297 -111.30172 869.33629
|
|
5390.0000 -116.23774 -110.30149 5.93625 2.49151 -111.18738 856.83872
|
|
5395.0000 -115.14816 -110.82268 4.32548 2.56137 -110.25190 917.93009
|
|
5400.0000 -115.21519 -109.26422 5.95097 2.58144 -109.98313 938.90499
|
|
5405.0000 -116.32205 -110.27214 6.04991 2.59576 -109.79146 965.80068
|
|
5410.0000 -116.12189 -110.82965 5.29224 2.52001 -110.80582 915.78542
|
|
5415.0000 -116.28799 -111.43282 4.85518 2.50153 -111.05319 892.11045
|
|
5420.0000 -116.99106 -110.52071 6.47035 2.49240 -111.17546 871.75772
|
|
5425.0000 -116.45145 -110.08960 6.36185 2.57979 -110.00521 961.08460
|
|
5430.0000 -117.78368 -112.23900 5.54468 2.52331 -110.76160 912.73318
|
|
5435.0000 -116.23426 -110.25156 5.98270 2.45192 -111.71750 852.92618
|
|
5440.0000 -115.72745 -110.10915 5.61830 2.57451 -110.07601 920.51058
|
|
5445.0000 -116.12935 -110.75831 5.37104 2.58500 -109.93549 939.52948
|
|
5450.0000 -117.43889 -111.10665 6.33225 2.47945 -111.34885 867.46501
|
|
5455.0000 -117.31440 -110.86699 6.44742 2.48329 -111.29741 876.91361
|
|
5460.0000 -115.96426 -109.33329 6.63098 2.59321 -109.82558 976.53586
|
|
5465.0000 -115.71506 -109.34273 6.37233 2.59503 -109.80121 962.91936
|
|
5470.0000 -115.92113 -109.82322 6.09791 2.63058 -109.32518 1002.96642
|
|
5475.0000 -116.07358 -110.82935 5.24424 2.52531 -110.73477 913.40486
|
|
5480.0000 -116.90616 -111.69702 5.20914 2.48868 -111.22529 866.17306
|
|
5485.0000 -116.11177 -109.94102 6.17075 2.48947 -111.21466 887.70222
|
|
5490.0000 -115.57731 -109.56862 6.00869 2.60820 -109.62492 954.94446
|
|
5495.0000 -115.87136 -110.03906 5.83230 2.57089 -110.12449 893.34272
|
|
5500.0000 -117.45124 -110.32419 7.12706 2.54226 -110.50784 922.23079
|
|
MELTING PROCESS: loop number 23 T-loop= 920.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 920.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.91946 -0.03298 -1.36821
|
|
force_rgl> df(natom) 1.45367 0.64593 -0.09903
|
|
5505.0000 -115.76652 -109.35980 6.40672 2.54037 -110.53319 908.03330
|
|
5510.0000 -116.52914 -110.23110 6.29804 2.59031 -109.86439 944.35936
|
|
5515.0000 -116.32959 -110.68474 5.64484 2.58229 -109.97180 948.86523
|
|
5520.0000 -117.39894 -111.60623 5.79271 2.51305 -110.89900 930.62911
|
|
5525.0000 -116.90472 -111.18187 5.72285 2.52821 -110.69592 905.59759
|
|
5530.0000 -117.32022 -112.26895 5.05127 2.48209 -111.31350 878.52078
|
|
5535.0000 -117.24136 -110.97680 6.26456 2.48572 -111.26488 890.16936
|
|
5540.0000 -115.67263 -109.95943 5.71319 2.51553 -110.86577 879.72051
|
|
5545.0000 -114.75068 -109.03485 5.71582 2.62026 -109.46339 944.74122
|
|
5550.0000 -115.59482 -109.07714 6.51767 2.65459 -109.00369 1009.39309
|
|
5555.0000 -115.22516 -108.70782 6.51734 2.60330 -109.69046 984.10029
|
|
5560.0000 -116.28450 -110.71060 5.57390 2.63959 -109.20448 1007.33282
|
|
5565.0000 -116.45661 -111.23757 5.21904 2.52252 -110.77215 911.03300
|
|
5570.0000 -116.21922 -111.26487 4.95434 2.54370 -110.48853 954.66170
|
|
5575.0000 -116.57093 -111.64238 4.92854 2.47856 -111.36084 883.25486
|
|
5580.0000 -114.94271 -109.94026 5.00246 2.51207 -110.91206 938.29211
|
|
5585.0000 -116.72769 -110.27460 6.45310 2.52947 -110.67909 927.12512
|
|
5590.0000 -115.95539 -109.59590 6.35949 2.59136 -109.85032 938.94216
|
|
5595.0000 -115.39984 -108.62610 6.77375 2.64202 -109.17203 1014.72136
|
|
5600.0000 -117.10008 -111.74684 5.35324 2.60674 -109.64437 977.42762
|
|
5605.0000 -118.87478 -112.91956 5.95522 2.40930 -112.28823 836.55963
|
|
5610.0000 -118.19442 -113.22020 4.97422 2.35546 -113.00922 771.39546
|
|
5615.0000 -116.52850 -111.10045 5.42805 2.37537 -112.74260 800.69158
|
|
5620.0000 -116.68066 -111.19014 5.49052 2.50003 -111.07325 865.03896
|
|
5625.0000 -117.63139 -112.33136 5.30003 2.44767 -111.77438 877.02518
|
|
5630.0000 -115.79141 -110.76358 5.02783 2.45686 -111.65140 849.54205
|
|
5635.0000 -116.46619 -110.96340 5.50280 2.56273 -110.23370 915.48051
|
|
5640.0000 -116.38117 -109.65231 6.72886 2.60635 -109.64957 986.19191
|
|
5645.0000 -115.47465 -110.10238 5.37226 2.67830 -108.68616 1019.50628
|
|
5650.0000 -117.50142 -111.71129 5.79012 2.51230 -110.90898 893.39299
|
|
5655.0000 -116.07251 -110.43221 5.64030 2.51366 -110.89078 905.92084
|
|
5660.0000 -115.64042 -110.32826 5.31216 2.59216 -109.83961 989.43909
|
|
5665.0000 -115.33037 -109.58799 5.74238 2.64469 -109.13621 994.32839
|
|
5670.0000 -116.00134 -110.44936 5.55198 2.62286 -109.42858 979.65250
|
|
5675.0000 -116.10960 -109.93464 6.17496 2.59896 -109.74859 956.19024
|
|
5680.0000 -116.85942 -110.34388 6.51553 2.53817 -110.56254 937.61686
|
|
5685.0000 -115.10734 -109.41612 5.69122 2.66503 -108.86390 992.39968
|
|
5690.0000 -115.89362 -110.75981 5.13381 2.56491 -110.20452 940.96164
|
|
5695.0000 -118.48718 -112.88459 5.60259 2.41834 -112.16713 824.13325
|
|
5700.0000 -118.05916 -111.77172 6.28745 2.47969 -111.34565 877.04279
|
|
5705.0000 -117.67149 -111.94621 5.72528 2.48043 -111.33580 863.41933
|
|
5710.0000 -117.61531 -112.59448 5.02083 2.34470 -113.15323 793.43371
|
|
5715.0000 -118.03778 -113.11724 4.92054 2.44874 -111.76014 845.41060
|
|
5720.0000 -116.05447 -111.73393 4.32054 2.42273 -112.10844 825.50591
|
|
5725.0000 -118.04040 -112.62340 5.41700 2.39681 -112.45548 844.27077
|
|
5730.0000 -116.56998 -111.58853 4.98145 2.46840 -111.49689 883.31037
|
|
5735.0000 -117.86519 -112.95582 4.90937 2.35834 -112.97066 804.83633
|
|
5740.0000 -116.32409 -110.89082 5.43326 2.43967 -111.88153 884.59063
|
|
5745.0000 -115.76684 -110.32897 5.43787 2.55759 -110.30256 937.40749
|
|
5750.0000 -115.09951 -109.97292 5.12659 2.57082 -110.12542 907.44169
|
|
MELTING PROCESS: loop number 24 T-loop= 945.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 945.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.70668 0.21628 3.03073
|
|
force_rgl> df(natom) 3.32369 -0.01281 -1.09416
|
|
5755.0000 -115.50303 -108.11290 7.39013 2.57062 -110.12800 914.73497
|
|
5760.0000 -116.28132 -109.85363 6.42769 2.64397 -109.14587 994.75693
|
|
5765.0000 -115.91275 -108.64255 7.27020 2.64720 -109.10262 1011.60887
|
|
5770.0000 -116.35704 -109.83174 6.52530 2.61429 -109.54329 989.81001
|
|
5775.0000 -115.49445 -108.69825 6.79620 2.63813 -109.22405 974.61118
|
|
5780.0000 -115.90985 -110.42354 5.48631 2.58988 -109.87020 968.50352
|
|
5785.0000 -115.89183 -109.14049 6.75134 2.56240 -110.23820 937.76568
|
|
5790.0000 -115.16806 -109.31428 5.85378 2.63789 -109.22735 993.42223
|
|
5795.0000 -115.43125 -109.63523 5.79602 2.56353 -110.22299 961.48800
|
|
5800.0000 -116.55309 -110.76227 5.79083 2.59875 -109.75139 979.94511
|
|
5805.0000 -116.45302 -110.34756 6.10546 2.56318 -110.22770 950.96561
|
|
5810.0000 -115.28975 -108.78182 6.50793 2.57304 -110.09570 913.86619
|
|
5815.0000 -115.20160 -108.99482 6.20678 2.64269 -109.16305 971.51181
|
|
5820.0000 -116.46329 -110.09235 6.37094 2.60822 -109.62460 968.39980
|
|
5825.0000 -116.28409 -110.23988 6.04421 2.58901 -109.88179 985.79092
|
|
5830.0000 -116.84962 -110.11969 6.72992 2.59595 -109.78883 975.69905
|
|
5835.0000 -115.76911 -110.16023 5.60888 2.54984 -110.40630 924.41021
|
|
5840.0000 -115.61985 -110.47332 5.14652 2.57830 -110.02529 951.67487
|
|
5845.0000 -116.91481 -111.41737 5.49744 2.53579 -110.59451 922.21488
|
|
5850.0000 -116.16949 -110.59007 5.57942 2.46732 -111.51135 864.09806
|
|
5855.0000 -116.20075 -110.73655 5.46421 2.56269 -110.23430 917.77554
|
|
5860.0000 -116.65638 -111.06567 5.59071 2.54557 -110.46355 878.31535
|
|
5865.0000 -117.04464 -112.47600 4.56864 2.46268 -111.57349 859.98285
|
|
5870.0000 -117.21816 -112.13300 5.08516 2.43892 -111.89156 810.29362
|
|
5875.0000 -116.27519 -109.80227 6.47292 2.52107 -110.79154 926.58784
|
|
5880.0000 -117.08977 -109.47561 7.61416 2.57172 -110.11339 984.14710
|
|
5885.0000 -116.28442 -110.47022 5.81419 2.56302 -110.22983 898.47762
|
|
5890.0000 -115.78389 -110.00368 5.78021 2.59986 -109.73658 976.24375
|
|
5895.0000 -115.52650 -109.99210 5.53440 2.51371 -110.89011 918.47634
|
|
5900.0000 -115.01548 -109.02416 5.99133 2.56681 -110.17907 927.95541
|
|
5905.0000 -115.84211 -109.10877 6.73334 2.63346 -109.28656 1000.60852
|
|
5910.0000 -115.85535 -109.21115 6.64420 2.64233 -109.16781 1030.82946
|
|
5915.0000 -114.43386 -108.51383 5.92003 2.65903 -108.94422 984.43870
|
|
5920.0000 -116.44501 -110.78308 5.66193 2.62145 -109.44740 986.53370
|
|
5925.0000 -115.61387 -109.56032 6.05355 2.51195 -110.91365 881.74843
|
|
5930.0000 -117.00958 -109.35230 7.65728 2.68297 -108.62365 1033.50341
|
|
5935.0000 -116.06459 -110.24945 5.81514 2.58555 -109.92813 947.61021
|
|
5940.0000 -116.59329 -110.39501 6.19828 2.51892 -110.82042 938.46273
|
|
5945.0000 -115.73633 -110.26263 5.47370 2.54740 -110.43903 899.24164
|
|
5950.0000 -115.54024 -109.64490 5.89534 2.56178 -110.24643 919.63605
|
|
5955.0000 -116.31939 -109.70516 6.61423 2.59804 -109.76089 1011.05237
|
|
5960.0000 -116.68890 -110.37889 6.31001 2.60226 -109.70441 935.54887
|
|
5965.0000 -116.40067 -111.41469 4.98597 2.51125 -110.92306 890.11705
|
|
5970.0000 -116.82196 -110.46428 6.35767 2.54813 -110.42927 932.00334
|
|
5975.0000 -117.18510 -111.32328 5.86181 2.51397 -110.88661 895.81035
|
|
5980.0000 -115.42908 -108.24197 7.18711 2.62584 -109.38869 982.19961
|
|
5985.0000 -115.04283 -109.62903 5.41380 2.68029 -108.65949 994.82777
|
|
5990.0000 -115.26229 -108.13729 7.12500 2.75075 -107.71602 1076.47275
|
|
5995.0000 -117.08722 -109.99273 7.09448 2.65404 -109.01103 1005.64881
|
|
6000.0000 -114.80204 -108.13805 6.66400 2.69626 -108.44566 1057.99655
|
|
MELTING PROCESS: loop number 25 T-loop= 970.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 970.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.60351 -0.26930 2.73874
|
|
force_rgl> df(natom) 0.84704 -0.14255 0.47977
|
|
6005.0000 -115.27149 -108.39426 6.87723 2.68118 -108.64763 1008.13427
|
|
6010.0000 -115.79229 -108.59657 7.19572 2.65669 -108.97552 1041.16320
|
|
6015.0000 -115.01739 -109.14599 5.87140 2.63970 -109.20300 1015.29435
|
|
6020.0000 -116.67702 -109.76758 6.90943 2.60174 -109.71131 980.31842
|
|
6025.0000 -115.33347 -108.96037 6.37310 2.58430 -109.94490 959.92520
|
|
6030.0000 -115.15103 -108.84744 6.30359 2.69353 -108.48220 1042.76541
|
|
6035.0000 -115.86985 -109.69833 6.17152 2.61155 -109.58002 966.39508
|
|
6040.0000 -116.68163 -109.10120 7.58043 2.61931 -109.47612 971.84753
|
|
6045.0000 -115.63724 -109.80372 5.83351 2.65573 -108.98838 1022.07496
|
|
6050.0000 -117.23027 -111.96182 5.26845 2.50960 -110.94518 903.88415
|
|
6055.0000 -116.68597 -110.77940 5.90657 2.50898 -110.95346 899.81818
|
|
6060.0000 -117.50971 -111.64448 5.86523 2.46734 -111.51108 854.89514
|
|
6065.0000 -117.25565 -111.16235 6.09330 2.47868 -111.35923 896.36390
|
|
6070.0000 -117.99530 -112.22211 5.77318 2.41864 -112.16319 825.52770
|
|
6075.0000 -115.73167 -110.71115 5.02052 2.45590 -111.66418 868.12886
|
|
6080.0000 -115.96721 -110.10897 5.85824 2.57307 -110.09529 950.91557
|
|
6085.0000 -117.13782 -110.76096 6.37686 2.57089 -110.12448 980.12643
|
|
6090.0000 -115.84397 -110.33992 5.50405 2.53573 -110.59533 942.24352
|
|
6095.0000 -116.63274 -109.62882 7.00393 2.54439 -110.47934 951.49215
|
|
6100.0000 -116.83703 -109.63517 7.20186 2.65148 -109.04536 1036.52560
|
|
6105.0000 -116.17664 -109.60798 6.56866 2.65505 -108.99749 1017.48914
|
|
6110.0000 -115.99405 -110.06327 5.93079 2.55204 -110.37682 925.82329
|
|
6115.0000 -116.82804 -111.08655 5.74149 2.61270 -109.56455 972.52472
|
|
6120.0000 -118.02479 -110.98851 7.03628 2.51994 -110.80675 904.43600
|
|
6125.0000 -116.13447 -109.98701 6.14746 2.55748 -110.30400 940.88602
|
|
6130.0000 -115.71255 -108.31708 7.39547 2.62747 -109.36679 972.24220
|
|
6135.0000 -116.86457 -109.41434 7.45023 2.58897 -109.88232 964.19062
|
|
6140.0000 -116.91211 -110.03417 6.87794 2.58800 -109.89538 973.12186
|
|
6145.0000 -116.80296 -110.91826 5.88470 2.54800 -110.43094 892.85438
|
|
6150.0000 -115.58819 -110.26578 5.32241 2.54663 -110.44925 928.48654
|
|
6155.0000 -115.86507 -110.66779 5.19728 2.56150 -110.25018 933.34685
|
|
6160.0000 -115.41831 -109.80309 5.61522 2.58492 -109.93662 983.33724
|
|
6165.0000 -115.55159 -110.06085 5.49074 2.64514 -109.13018 997.67409
|
|
6170.0000 -115.22011 -109.55858 5.66153 2.59508 -109.80050 954.78339
|
|
6175.0000 -116.60241 -110.13615 6.46626 2.56103 -110.25643 927.89374
|
|
6180.0000 -115.60109 -110.20475 5.39634 2.64008 -109.19799 994.46261
|
|
6185.0000 -116.62690 -109.42731 7.19958 2.65321 -109.02211 976.15052
|
|
6190.0000 -115.15930 -108.08032 7.07899 2.64739 -109.10011 1032.71573
|
|
6195.0000 -116.66011 -109.90956 6.75055 2.66710 -108.83612 1033.74542
|
|
6200.0000 -116.84501 -110.56248 6.28253 2.53222 -110.64225 949.65127
|
|
6205.0000 -114.89753 -109.64074 5.25679 2.61622 -109.51752 989.06217
|
|
6210.0000 -116.04287 -109.44607 6.59680 2.68848 -108.54988 1038.33126
|
|
6215.0000 -115.33476 -108.64316 6.69160 2.61253 -109.56682 1001.81479
|
|
6220.0000 -112.46728 -107.56027 4.90702 2.69158 -108.50836 1022.32485
|
|
6225.0000 -115.47185 -107.69965 7.77220 2.72680 -108.03674 1054.58846
|
|
6230.0000 -114.83430 -107.93278 6.90151 2.71173 -108.23851 1058.56287
|
|
6235.0000 -115.24334 -109.17667 6.06667 2.66282 -108.89344 1000.75493
|
|
6240.0000 -114.46604 -108.26985 6.19619 2.65138 -109.04660 999.21687
|
|
6245.0000 -116.76955 -110.86043 5.90912 2.57870 -110.01987 929.27056
|
|
6250.0000 -116.74084 -109.95432 6.78652 2.56315 -110.22816 927.68134
|
|
MELTING PROCESS: loop number 26 T-loop= 995.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 995.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.85927 1.14394 -1.99987
|
|
force_rgl> df(natom) 4.51343 -2.06910 2.23185
|
|
6255.0000 -115.94260 -110.21861 5.72399 2.64776 -109.09510 1014.04752
|
|
6260.0000 -115.58809 -110.02930 5.55879 2.54271 -110.50183 949.41127
|
|
6265.0000 -115.52952 -109.15085 6.37866 2.62881 -109.34890 967.42738
|
|
6270.0000 -117.06245 -111.52121 5.54124 2.62154 -109.44620 1006.48359
|
|
6275.0000 -117.20418 -110.16726 7.03692 2.47931 -111.35078 882.44529
|
|
6280.0000 -115.54016 -109.09225 6.44791 2.62309 -109.42540 1005.32240
|
|
6285.0000 -114.69411 -108.93399 5.76012 2.68797 -108.55667 992.02385
|
|
6290.0000 -115.77574 -110.44323 5.33251 2.58885 -109.88401 975.28398
|
|
6295.0000 -116.15581 -109.64894 6.50687 2.60292 -109.69561 967.95270
|
|
6300.0000 -115.63782 -110.12833 5.50950 2.59095 -109.85588 952.01851
|
|
6305.0000 -115.32214 -108.84493 6.47721 2.62539 -109.39471 993.79569
|
|
6310.0000 -114.93499 -108.82620 6.10879 2.65439 -109.00638 1032.39742
|
|
6315.0000 -115.89755 -109.15644 6.74111 2.72280 -108.09025 1000.91975
|
|
6320.0000 -114.65356 -108.37146 6.28209 2.68682 -108.57209 1055.22628
|
|
6325.0000 -116.29812 -109.13087 7.16725 2.69947 -108.40274 1000.54063
|
|
6330.0000 -115.14174 -109.18065 5.96109 2.58232 -109.97134 972.76729
|
|
6335.0000 -117.17341 -110.67090 6.50251 2.62577 -109.38952 991.85556
|
|
6340.0000 -116.06223 -110.18795 5.87428 2.57349 -110.08969 956.49678
|
|
6345.0000 -115.46202 -110.07764 5.38438 2.58205 -109.97499 959.65826
|
|
6350.0000 -114.82991 -108.68871 6.14120 2.68781 -108.55880 1050.83381
|
|
6355.0000 -116.13308 -109.24847 6.88461 2.69933 -108.40458 1056.32844
|
|
6360.0000 -115.07092 -110.67684 4.39408 2.58276 -109.96556 936.47047
|
|
6365.0000 -114.35648 -110.06398 4.29250 2.59316 -109.82619 973.43537
|
|
6370.0000 -116.61744 -108.98278 7.63465 2.58632 -109.91779 948.07167
|
|
6375.0000 -114.46511 -107.38947 7.07564 2.72592 -108.04853 1062.74333
|
|
6380.0000 -114.15121 -107.03812 7.11309 2.75003 -107.72571 1081.91323
|
|
6385.0000 -115.95931 -109.12096 6.83835 2.69382 -108.47832 1007.60806
|
|
6390.0000 -116.66180 -108.70326 7.95854 2.68579 -108.58585 1018.77258
|
|
6395.0000 -115.03760 -108.78334 6.25426 2.67878 -108.67978 1001.06649
|
|
6400.0000 -115.41344 -108.24926 7.16418 2.68463 -108.60142 1023.87736
|
|
6405.0000 -115.21599 -108.25353 6.96246 2.75562 -107.65087 1088.49408
|
|
6410.0000 -115.83411 -109.56966 6.26445 2.69267 -108.49376 1027.64322
|
|
6415.0000 -117.10815 -110.22708 6.88107 2.62570 -109.39057 992.71447
|
|
6420.0000 -115.09948 -109.35008 5.74940 2.59164 -109.84661 993.39004
|
|
6425.0000 -117.08965 -109.01829 8.07136 2.61419 -109.54460 982.88600
|
|
6430.0000 -116.04154 -109.40843 6.63310 2.63296 -109.29331 990.63862
|
|
6435.0000 -116.78407 -109.97399 6.81008 2.54475 -110.47446 921.60593
|
|
6440.0000 -116.24962 -109.42748 6.82215 2.60481 -109.67020 1001.56975
|
|
6445.0000 -115.56970 -109.51518 6.05451 2.57402 -110.08255 958.71561
|
|
6450.0000 -115.10554 -108.74457 6.36097 2.67882 -108.67918 1041.76718
|
|
6455.0000 -116.31776 -111.75379 4.56397 2.62312 -109.42511 946.18289
|
|
6460.0000 -114.93082 -109.30937 5.62145 2.55284 -110.36612 934.01169
|
|
6465.0000 -114.92933 -109.66516 5.26417 2.67368 -108.74808 1032.68065
|
|
6470.0000 -114.81226 -108.31720 6.49506 2.64631 -109.11456 982.52968
|
|
6475.0000 -115.45604 -109.06855 6.38749 2.60849 -109.62096 949.39910
|
|
6480.0000 -116.01472 -110.34110 5.67362 2.52877 -110.68841 909.21238
|
|
6485.0000 -115.19315 -109.02401 6.16914 2.58193 -109.97668 983.04611
|
|
6490.0000 -115.82830 -110.49005 5.33825 2.66975 -108.80062 1030.75793
|
|
6495.0000 -116.56476 -110.28372 6.28104 2.53253 -110.63817 921.90173
|
|
6500.0000 -114.13757 -108.11550 6.02207 2.57831 -110.02507 935.79965
|
|
MELTING PROCESS: loop number 27 T-loop= 1020.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1020.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.10371 -0.57760 1.06746
|
|
force_rgl> df(natom) -2.82756 -0.30071 -1.55924
|
|
6505.0000 -112.50424 -104.97503 7.52920 2.78261 -107.28942 1114.95535
|
|
6510.0000 -114.00285 -107.97492 6.02793 2.85767 -106.28437 1135.77074
|
|
6515.0000 -115.20512 -109.10828 6.09684 2.65408 -109.01049 1003.39891
|
|
6520.0000 -115.77468 -110.12871 5.64597 2.60765 -109.63228 934.41410
|
|
6525.0000 -116.99786 -110.52680 6.47106 2.52775 -110.70216 926.60132
|
|
6530.0000 -114.04357 -108.16940 5.87417 2.58975 -109.87189 958.65204
|
|
6535.0000 -115.52523 -109.18911 6.33612 2.64717 -109.10300 1022.60021
|
|
6540.0000 -115.41934 -107.69522 7.72412 2.73634 -107.90905 1103.16464
|
|
6545.0000 -114.63782 -106.64101 7.99681 2.77329 -107.41420 1110.94161
|
|
6550.0000 -113.27855 -106.40448 6.87407 2.85770 -106.28396 1135.48810
|
|
6555.0000 -113.58799 -107.33855 6.24944 2.83792 -106.54878 1089.80471
|
|
6560.0000 -115.28959 -106.97028 8.31931 2.77605 -107.37732 1135.12940
|
|
6565.0000 -114.90061 -108.45779 6.44282 2.75162 -107.70434 1093.87278
|
|
6570.0000 -115.83617 -109.57700 6.25917 2.61024 -109.59756 962.07001
|
|
6575.0000 -115.51407 -110.44526 5.06881 2.59786 -109.76329 988.16373
|
|
6580.0000 -115.21718 -108.20402 7.01316 2.63339 -109.28759 979.14470
|
|
6585.0000 -114.79648 -109.11442 5.68205 2.67539 -108.72520 1050.63153
|
|
6590.0000 -113.30967 -107.12641 6.18326 2.71487 -108.19651 1094.31286
|
|
6595.0000 -115.40404 -108.41388 6.99016 2.71027 -108.25802 1027.94316
|
|
6600.0000 -114.77899 -108.63478 6.14421 2.64268 -109.16315 966.14335
|
|
6605.0000 -116.42331 -109.84701 6.57629 2.64202 -109.17200 1013.06034
|
|
6610.0000 -117.50799 -110.70982 6.79818 2.57742 -110.03705 960.93456
|
|
6615.0000 -115.10556 -109.33533 5.77023 2.59944 -109.74215 976.43179
|
|
6620.0000 -114.52137 -107.74441 6.77696 2.70099 -108.38237 1011.26392
|
|
6625.0000 -115.75769 -108.86389 6.89379 2.66716 -108.83533 988.23196
|
|
6630.0000 -115.10303 -108.76693 6.33609 2.65569 -108.98898 988.13343
|
|
6635.0000 -116.15706 -109.97698 6.18008 2.65997 -108.93164 992.92253
|
|
6640.0000 -116.17366 -109.99759 6.17606 2.58147 -109.98274 943.04871
|
|
6645.0000 -115.11194 -108.31280 6.79914 2.66018 -108.92885 1008.83497
|
|
6650.0000 -115.28360 -109.22907 6.05454 2.66117 -108.91560 998.25655
|
|
6655.0000 -114.33700 -107.76129 6.57571 2.63222 -109.30326 1008.82267
|
|
6660.0000 -115.18250 -107.73627 7.44623 2.74058 -107.85224 1032.09894
|
|
6665.0000 -115.51853 -107.48996 8.02856 2.74886 -107.74133 1054.04740
|
|
6670.0000 -116.31423 -108.72349 7.59074 2.78693 -107.23159 1128.04431
|
|
6675.0000 -114.89770 -108.10843 6.78927 2.71867 -108.14566 1126.23175
|
|
6680.0000 -116.11616 -109.00738 7.10878 2.66591 -108.85211 1009.85827
|
|
6685.0000 -115.70953 -107.83793 7.87161 2.67977 -108.66652 1042.94335
|
|
6690.0000 -115.16082 -109.63017 5.53066 2.72431 -108.07006 1053.61012
|
|
6695.0000 -116.66388 -109.05207 7.61181 2.60791 -109.62868 971.83729
|
|
6700.0000 -115.11932 -108.12601 6.99331 2.71098 -108.24862 1028.53088
|
|
6705.0000 -114.91796 -107.90686 7.01110 2.71871 -108.14509 1071.50748
|
|
6710.0000 -116.33217 -109.99474 6.33744 2.66257 -108.89675 1058.59457
|
|
6715.0000 -115.78807 -110.29909 5.48898 2.57468 -110.07372 969.75431
|
|
6720.0000 -115.92863 -109.30942 6.61921 2.61817 -109.49141 963.61323
|
|
6725.0000 -114.64980 -108.51656 6.13324 2.61332 -109.55635 976.08338
|
|
6730.0000 -115.63238 -108.95548 6.67690 2.73361 -107.94552 1093.18184
|
|
6735.0000 -115.61527 -109.89916 5.71611 2.61815 -109.49163 939.39919
|
|
6740.0000 -115.71215 -110.28690 5.42525 2.63124 -109.31636 965.73379
|
|
6745.0000 -117.14726 -111.46246 5.68480 2.53908 -110.55043 936.54113
|
|
6750.0000 -116.75646 -110.78790 5.96856 2.43541 -111.93855 857.02986
|
|
MELTING PROCESS: loop number 28 T-loop= 1045.0000000000000
|
|
main_MD> interactions number 28 at Temperature= 1045.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.21614 -0.98254 -2.91060
|
|
force_rgl> df(natom) 3.71565 2.42263 -4.76072
|
|
6755.0000 -116.16906 -109.34896 6.82010 2.63201 -109.30608 1003.95687
|
|
6760.0000 -115.81368 -109.45835 6.35534 2.63254 -109.29898 1000.19411
|
|
6765.0000 -113.84322 -106.66034 7.18288 2.71096 -108.24882 1019.42857
|
|
6770.0000 -115.51971 -108.74048 6.77924 2.70118 -108.37977 1028.63676
|
|
6775.0000 -113.38607 -107.20429 6.18178 2.71517 -108.19245 1029.57426
|
|
6780.0000 -116.12954 -108.12009 8.00945 2.69862 -108.41406 1008.71477
|
|
6785.0000 -114.53852 -108.92213 5.61639 2.72459 -108.06635 1035.54214
|
|
6790.0000 -114.86907 -107.97179 6.89728 2.68890 -108.54419 1046.41202
|
|
6795.0000 -115.00594 -107.73058 7.27535 2.81922 -106.79921 1146.05086
|
|
6800.0000 -114.97922 -109.32602 5.65320 2.68114 -108.64815 1003.32409
|
|
6805.0000 -116.52608 -110.30605 6.22004 2.60385 -109.68304 953.75140
|
|
6810.0000 -115.07195 -108.40074 6.67121 2.61771 -109.49750 964.51318
|
|
6815.0000 -115.06683 -108.38779 6.67904 2.63674 -109.24269 983.45680
|
|
6820.0000 -114.98426 -108.65788 6.32638 2.68009 -108.66227 1020.54547
|
|
6825.0000 -116.00124 -109.12522 6.87602 2.73903 -107.87302 1083.39424
|
|
6830.0000 -114.88397 -109.19315 5.69082 2.62391 -109.41446 973.08420
|
|
6835.0000 -115.23698 -108.01093 7.22605 2.68152 -108.64307 1018.76600
|
|
6840.0000 -116.18403 -108.84180 7.34222 2.71702 -108.16768 1078.19631
|
|
6845.0000 -116.18843 -109.60993 6.57850 2.60662 -109.64600 955.17321
|
|
6850.0000 -115.79196 -109.53633 6.25563 2.59929 -109.74419 984.67042
|
|
6855.0000 -113.62849 -107.43010 6.19839 2.67743 -108.69777 1018.99928
|
|
6860.0000 -113.51409 -107.82660 5.68749 2.80665 -106.96744 1110.94532
|
|
6865.0000 -115.83954 -107.91731 7.92223 2.76515 -107.52327 1070.11206
|
|
6870.0000 -115.50001 -108.46912 7.03089 2.74933 -107.73506 1039.30193
|
|
6875.0000 -115.62254 -108.93992 6.68262 2.69283 -108.49159 1028.90855
|
|
6880.0000 -115.25038 -108.99367 6.25671 2.65082 -109.05421 1002.20522
|
|
6885.0000 -114.49750 -108.19684 6.30066 2.68809 -108.55502 1053.51344
|
|
6890.0000 -115.29778 -109.18379 6.11399 2.63110 -109.31814 997.94471
|
|
6895.0000 -115.92284 -110.35230 5.57053 2.63258 -109.29833 992.66325
|
|
6900.0000 -115.24519 -109.48386 5.76133 2.57970 -110.00652 955.75434
|
|
6905.0000 -116.14309 -110.03837 6.10473 2.56772 -110.16685 944.81768
|
|
6910.0000 -115.12019 -109.72499 5.39520 2.53106 -110.65774 930.76895
|
|
6915.0000 -115.44874 -110.04176 5.40699 2.62506 -109.39904 988.35878
|
|
6920.0000 -113.43065 -107.72059 5.71006 2.72029 -108.12391 1112.64427
|
|
6925.0000 -113.23701 -107.45386 5.78315 2.80547 -106.98331 1125.89933
|
|
6930.0000 -113.09821 -107.54686 5.55136 2.74006 -107.85923 1039.52308
|
|
6935.0000 -113.82838 -106.51988 7.30849 2.80680 -106.96551 1096.49957
|
|
6940.0000 -113.24203 -105.77037 7.47166 2.87683 -106.02779 1152.86171
|
|
6945.0000 -115.36748 -108.05222 7.31526 2.82263 -106.75346 1144.81406
|
|
6950.0000 -115.61093 -108.73020 6.88074 2.77340 -107.41273 1130.23684
|
|
6955.0000 -114.98114 -109.67628 5.30486 2.65735 -108.96672 997.18124
|
|
6960.0000 -115.37569 -108.73984 6.63584 2.65486 -109.00008 987.44071
|
|
6965.0000 -115.18996 -107.31821 7.87175 2.71875 -108.14447 1025.29449
|
|
6970.0000 -114.82534 -107.64332 7.18202 2.79830 -107.07930 1162.20428
|
|
6975.0000 -115.95267 -109.40112 6.55156 2.68848 -108.54989 1049.70241
|
|
6980.0000 -116.43220 -111.34070 5.09150 2.63927 -109.20883 966.25093
|
|
6985.0000 -115.58414 -109.73735 5.84679 2.53693 -110.57913 890.86111
|
|
6990.0000 -117.04343 -110.85207 6.19136 2.54327 -110.49436 956.14572
|
|
6995.0000 -116.66235 -110.41401 6.24834 2.59847 -109.75517 976.74799
|
|
7000.0000 -115.46704 -110.29203 5.17501 2.56544 -110.19740 942.26138
|
|
MELTING PROCESS: loop number 29 T-loop= 1070.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1070.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.74939 0.75122 2.31837
|
|
force_rgl> df(natom) -2.10634 2.53581 -0.88992
|
|
7005.0000 -116.04578 -108.93929 7.10649 2.60092 -109.72235 941.90277
|
|
7010.0000 -113.89269 -107.31675 6.57594 2.73190 -107.96850 1065.39325
|
|
7015.0000 -116.33961 -108.99221 7.34740 2.74719 -107.76375 1105.99224
|
|
7020.0000 -112.40374 -106.03724 6.36650 2.77030 -107.45430 1061.58920
|
|
7025.0000 -113.77995 -107.22330 6.55665 2.85628 -106.30299 1132.41070
|
|
7030.0000 -114.49926 -106.98784 7.51142 2.78184 -107.29977 1108.55796
|
|
7035.0000 -113.73629 -105.96798 7.76831 2.78283 -107.28644 1122.20399
|
|
7040.0000 -114.76573 -108.39224 6.37349 2.83740 -106.55571 1163.65505
|
|
7045.0000 -116.10379 -108.87236 7.23143 2.75043 -107.72033 1080.88478
|
|
7050.0000 -115.11958 -109.42954 5.69004 2.71794 -108.15536 1063.23283
|
|
7055.0000 -114.95261 -107.74657 7.20604 2.63508 -109.26492 1004.55617
|
|
7060.0000 -113.96548 -106.65487 7.31061 2.74387 -107.80819 1077.48108
|
|
7065.0000 -115.20368 -108.29944 6.90423 2.74199 -107.83333 1090.65806
|
|
7070.0000 -115.30208 -109.05498 6.24710 2.71708 -108.16695 1067.81953
|
|
7075.0000 -116.26116 -109.60742 6.65374 2.59888 -109.74968 976.81368
|
|
7080.0000 -115.25126 -108.82316 6.42810 2.58818 -109.89288 964.41293
|
|
7085.0000 -115.39074 -108.80370 6.58704 2.72154 -108.10720 1082.25797
|
|
7090.0000 -113.83350 -107.66819 6.16530 2.72390 -108.07557 1073.34072
|
|
7095.0000 -115.26348 -108.96411 6.29938 2.68559 -108.58858 1015.49613
|
|
7100.0000 -113.69354 -106.65773 7.03581 2.71838 -108.14942 1027.39350
|
|
7105.0000 -114.14318 -107.24364 6.89954 2.79974 -107.06001 1118.02238
|
|
7110.0000 -112.11951 -104.61951 7.50001 2.86154 -106.23251 1115.50049
|
|
7115.0000 -113.19747 -106.84071 6.35676 2.91876 -105.46632 1188.92734
|
|
7120.0000 -114.10290 -107.99819 6.10470 2.76927 -107.46807 1032.73778
|
|
7125.0000 -113.08156 -106.87413 6.20743 2.76283 -107.55431 1107.62367
|
|
7130.0000 -112.95920 -105.09001 7.86918 2.89356 -105.80376 1213.94030
|
|
7135.0000 -115.55207 -108.43845 7.11361 2.76754 -107.49116 1116.41349
|
|
7140.0000 -115.31754 -108.69416 6.62338 2.71784 -108.15673 1047.98634
|
|
7145.0000 -114.63943 -108.38025 6.25919 2.69650 -108.44248 1025.59763
|
|
7150.0000 -114.76869 -108.38742 6.38127 2.72499 -108.06092 1088.43196
|
|
7155.0000 -114.43225 -107.97465 6.45760 2.72477 -108.06390 1060.34642
|
|
7160.0000 -115.71933 -108.23680 7.48253 2.69696 -108.43624 1037.14792
|
|
7165.0000 -113.61582 -107.28800 6.32782 2.80591 -106.97737 1076.11166
|
|
7170.0000 -115.07975 -107.12654 7.95321 2.82023 -106.78561 1100.42241
|
|
7175.0000 -114.27090 -107.55129 6.71961 2.81112 -106.90760 1111.82158
|
|
7180.0000 -113.70299 -106.33040 7.37259 2.83482 -106.59024 1130.33117
|
|
7185.0000 -114.55708 -107.95037 6.60671 2.76274 -107.55542 1087.06018
|
|
7190.0000 -115.25030 -108.66185 6.58845 2.73390 -107.94162 1094.91972
|
|
7195.0000 -115.43595 -107.47400 7.96196 2.72279 -108.09044 1064.53409
|
|
7200.0000 -114.84218 -107.66855 7.17363 2.74321 -107.81699 1102.16292
|
|
7205.0000 -113.54254 -106.87773 6.66481 2.80362 -107.00809 1127.09897
|
|
7210.0000 -115.27605 -107.81694 7.45911 2.74360 -107.81184 1062.42886
|
|
7215.0000 -115.45453 -107.73573 7.71879 2.71315 -108.21950 1032.69316
|
|
7220.0000 -113.58998 -108.07115 5.51883 2.70797 -108.28884 1038.40159
|
|
7225.0000 -114.55641 -108.35911 6.19730 2.73219 -107.96460 1063.05082
|
|
7230.0000 -115.12426 -109.63743 5.48684 2.67370 -108.74782 1033.69803
|
|
7235.0000 -114.94857 -108.43444 6.51413 2.69511 -108.46109 993.88685
|
|
7240.0000 -115.60745 -107.78006 7.82739 2.73090 -107.98189 1080.79831
|
|
7245.0000 -115.12833 -108.34630 6.78203 2.71290 -108.22289 1045.06977
|
|
7250.0000 -115.57452 -108.08229 7.49223 2.68311 -108.62177 1010.19357
|
|
MELTING PROCESS: loop number 30 T-loop= 1095.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1095.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.26609 0.34139 1.02511
|
|
force_rgl> df(natom) -1.04625 1.09058 2.21105
|
|
7255.0000 -115.47608 -109.05894 6.41714 2.74293 -107.82075 1089.81035
|
|
7260.0000 -113.87370 -106.18230 7.69140 2.77205 -107.43085 1064.85731
|
|
7265.0000 -114.35544 -107.57041 6.78502 2.81789 -106.81695 1120.67886
|
|
7270.0000 -114.56373 -106.14096 8.42278 2.79903 -107.06949 1075.43140
|
|
7275.0000 -115.33197 -109.69181 5.64016 2.71839 -108.14933 1072.83388
|
|
7280.0000 -115.97076 -108.21635 7.75441 2.67958 -108.66899 1015.10854
|
|
7285.0000 -112.84449 -106.21570 6.62879 2.77463 -107.39623 1071.06846
|
|
7290.0000 -113.17363 -104.76611 8.40752 2.90077 -105.70713 1208.77869
|
|
7295.0000 -113.90685 -106.87516 7.03169 2.90840 -105.60501 1187.44877
|
|
7300.0000 -112.29508 -105.25891 7.03618 2.90854 -105.60310 1199.67331
|
|
7305.0000 -114.18631 -106.38070 7.80561 2.86882 -106.13502 1200.79454
|
|
7310.0000 -114.76164 -107.53780 7.22384 2.74943 -107.73366 1079.20717
|
|
7315.0000 -114.16777 -107.32849 6.83928 2.82530 -106.71773 1170.14043
|
|
7320.0000 -114.14635 -108.30382 5.84253 2.69171 -108.50664 1056.50033
|
|
7325.0000 -113.49130 -106.91578 6.57552 2.78675 -107.23397 1117.51526
|
|
7330.0000 -113.70205 -106.81538 6.88666 2.83925 -106.53103 1159.10869
|
|
7335.0000 -112.89303 -107.06263 5.83040 2.76131 -107.57461 1076.53777
|
|
7340.0000 -114.90302 -106.60499 8.29803 2.83792 -106.54882 1144.04904
|
|
7345.0000 -115.10997 -107.08856 8.02142 2.87970 -105.98931 1155.95661
|
|
7350.0000 -114.42881 -105.64739 8.78142 2.86116 -106.23763 1187.64345
|
|
7355.0000 -114.52544 -106.70657 7.81887 2.90121 -105.70136 1189.74381
|
|
7360.0000 -114.30628 -107.70637 6.59991 2.80167 -107.03423 1114.30962
|
|
7365.0000 -115.34161 -110.24685 5.09476 2.65376 -109.01482 982.05310
|
|
7370.0000 -115.72390 -109.69032 6.03358 2.62352 -109.41964 973.89695
|
|
7375.0000 -115.06348 -108.82614 6.23734 2.63925 -109.20909 989.50492
|
|
7380.0000 -115.37665 -108.49204 6.88461 2.67585 -108.71895 988.60181
|
|
7385.0000 -113.53637 -106.70537 6.83100 2.78698 -107.23092 1047.66815
|
|
7390.0000 -114.98012 -107.95705 7.02307 2.78513 -107.25561 1083.48132
|
|
7395.0000 -114.46631 -108.49137 5.97494 2.66447 -108.87142 1016.75513
|
|
7400.0000 -112.27903 -106.15363 6.12541 2.83279 -106.61752 1112.70401
|
|
7405.0000 -113.35408 -106.23495 7.11912 2.93062 -105.30749 1212.75520
|
|
7410.0000 -114.14861 -106.71739 7.43122 2.88760 -105.88351 1228.73313
|
|
7415.0000 -112.81542 -106.56085 6.25457 2.80223 -107.02666 1150.51414
|
|
7420.0000 -113.84679 -108.00354 5.84325 2.75810 -107.61757 1087.30633
|
|
7425.0000 -114.69642 -108.20649 6.48992 2.74405 -107.80576 1115.97752
|
|
7430.0000 -114.87277 -108.34846 6.52431 2.78113 -107.30927 1100.61678
|
|
7435.0000 -113.44471 -107.53678 5.90793 2.71558 -108.18697 1019.64169
|
|
7440.0000 -113.88247 -105.54997 8.33250 2.87024 -106.11601 1188.00534
|
|
7445.0000 -112.43151 -105.01700 7.41451 2.89665 -105.76234 1182.68297
|
|
7450.0000 -114.45108 -108.39488 6.05620 2.90688 -105.62541 1141.53261
|
|
7455.0000 -115.42014 -109.30714 6.11300 2.64688 -109.10690 979.71668
|
|
7460.0000 -114.80766 -108.81686 5.99080 2.64528 -109.12827 952.83589
|
|
7465.0000 -114.57639 -107.63272 6.94367 2.73306 -107.95291 1053.86342
|
|
7470.0000 -115.31579 -106.50676 8.80903 2.86189 -106.22784 1205.83222
|
|
7475.0000 -115.00447 -108.90080 6.10366 2.72784 -108.02278 1045.82554
|
|
7480.0000 -116.21197 -110.23220 5.97977 2.62529 -109.39603 985.15431
|
|
7485.0000 -115.07468 -108.75944 6.31524 2.57497 -110.06987 944.38954
|
|
7490.0000 -116.74761 -110.46997 6.27764 2.64972 -109.06894 1005.74791
|
|
7495.0000 -116.39233 -109.43215 6.96018 2.57272 -110.09988 953.26265
|
|
7500.0000 -113.78470 -107.97015 5.81455 2.67558 -108.72264 1032.12154
|
|
MELTING PROCESS: loop number 31 T-loop= 1120.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1120.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.01314 0.48409 -1.55060
|
|
force_rgl> df(natom) -3.92754 3.45960 -0.19477
|
|
7505.0000 -113.92101 -107.85192 6.06909 2.76818 -107.48265 1116.36134
|
|
7510.0000 -114.25878 -107.70534 6.55344 2.74825 -107.74955 1028.77815
|
|
7515.0000 -112.47980 -105.29137 7.18843 2.84461 -106.45924 1157.74007
|
|
7520.0000 -113.82668 -105.25970 8.56698 2.93054 -105.30856 1260.39684
|
|
7525.0000 -115.51150 -107.30336 8.20815 2.90757 -105.61617 1186.84997
|
|
7530.0000 -113.77875 -106.74342 7.03533 2.81035 -106.91800 1087.41145
|
|
7535.0000 -114.52817 -108.13876 6.38940 2.79735 -107.09197 1128.34830
|
|
7540.0000 -115.19123 -108.59708 6.59415 2.69783 -108.42460 1053.78077
|
|
7545.0000 -115.41921 -109.58002 5.83919 2.60554 -109.66041 950.53484
|
|
7550.0000 -114.25309 -107.88528 6.36781 2.68141 -108.64456 1023.98542
|
|
7555.0000 -112.99961 -105.60307 7.39654 2.87721 -106.02267 1159.88006
|
|
7560.0000 -114.97509 -106.55336 8.42173 2.87296 -106.07959 1131.56655
|
|
7565.0000 -114.38320 -107.45123 6.93197 2.75143 -107.70698 1096.64826
|
|
7570.0000 -115.33676 -108.57211 6.76465 2.67872 -108.68050 1021.39953
|
|
7575.0000 -114.92711 -107.99102 6.93609 2.72512 -108.05920 1100.04214
|
|
7580.0000 -114.57104 -108.63771 5.93332 2.76395 -107.53930 1069.96952
|
|
7585.0000 -114.37696 -107.17178 7.20518 2.72317 -108.08533 1041.07955
|
|
7590.0000 -115.06346 -108.84798 6.21548 2.66836 -108.81928 997.61367
|
|
7595.0000 -114.80994 -107.59588 7.21406 2.68748 -108.56324 1049.63805
|
|
7600.0000 -113.47486 -107.17219 6.30267 2.78548 -107.25093 1092.36484
|
|
7605.0000 -114.60828 -108.26836 6.33993 2.76460 -107.53053 1075.11492
|
|
7610.0000 -114.56032 -107.77459 6.78573 2.68775 -108.55965 986.95977
|
|
7615.0000 -113.29238 -106.26037 7.03201 2.79692 -107.09775 1108.89839
|
|
7620.0000 -112.60601 -106.52950 6.07651 2.86789 -106.14743 1164.92347
|
|
7625.0000 -114.32231 -106.74731 7.57500 2.83656 -106.56695 1145.21372
|
|
7630.0000 -113.75199 -106.69700 7.05499 2.83449 -106.59472 1158.71185
|
|
7635.0000 -113.63731 -105.47891 8.15840 2.90849 -105.60384 1164.72631
|
|
7640.0000 -113.93774 -103.66354 10.27419 3.00670 -104.28872 1283.44635
|
|
7645.0000 -110.25201 -103.26091 6.99111 3.13203 -102.61047 1361.60752
|
|
7650.0000 -114.19895 -106.94874 7.25021 2.94102 -105.16827 1220.38545
|
|
7655.0000 -115.91480 -108.29437 7.62044 2.75939 -107.60031 1100.35122
|
|
7660.0000 -113.40157 -105.97020 7.43137 2.89690 -105.75902 1214.24200
|
|
7665.0000 -112.17730 -106.09949 6.07781 2.89084 -105.84021 1149.70810
|
|
7670.0000 -112.70702 -105.95439 6.75262 2.86317 -106.21072 1144.93519
|
|
7675.0000 -113.66348 -107.07648 6.58700 2.86369 -106.20366 1186.01544
|
|
7680.0000 -115.04613 -109.08566 5.96048 2.80474 -106.99313 1138.52784
|
|
7685.0000 -113.70862 -107.78263 5.92599 2.68349 -108.61669 1021.08365
|
|
7690.0000 -113.89149 -105.64108 8.25041 2.84272 -106.48457 1136.28632
|
|
7695.0000 -113.32722 -106.00785 7.31938 2.86151 -106.23293 1122.53447
|
|
7700.0000 -112.81937 -104.17613 8.64324 2.95887 -104.92913 1241.56082
|
|
7705.0000 -113.86364 -106.01570 7.84794 2.90560 -105.64249 1203.86285
|
|
7710.0000 -115.33670 -109.08250 6.25420 2.71826 -108.15105 1093.76167
|
|
7715.0000 -114.03738 -107.17127 6.86611 2.75829 -107.61510 1054.25609
|
|
7720.0000 -112.68853 -104.74684 7.94169 2.86481 -106.18872 1162.01208
|
|
7725.0000 -114.31127 -105.70788 8.60339 2.88632 -105.90066 1166.24548
|
|
7730.0000 -113.58795 -106.04326 7.54469 2.88794 -105.87896 1158.24049
|
|
7735.0000 -114.49918 -107.97455 6.52464 2.80495 -106.99025 1097.32422
|
|
7740.0000 -114.30663 -106.48507 7.82156 2.82327 -106.74499 1139.06109
|
|
7745.0000 -112.77020 -105.36889 7.40132 2.81548 -106.84927 1089.54868
|
|
7750.0000 -111.16894 -102.31986 8.84909 3.08102 -103.29358 1323.54863
|
|
MELTING PROCESS: loop number 32 T-loop= 1145.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1145.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.88413 0.43982 -1.41737
|
|
force_rgl> df(natom) -0.40617 -0.72078 2.30912
|
|
7755.0000 -111.97597 -102.78087 9.19510 3.11436 -102.84708 1303.92970
|
|
7760.0000 -112.44127 -104.13296 8.30831 3.00967 -104.24893 1243.58493
|
|
7765.0000 -113.20273 -104.33290 8.86982 3.02722 -104.01397 1284.59983
|
|
7770.0000 -112.72332 -105.93731 6.78600 3.00473 -104.31507 1225.01078
|
|
7775.0000 -112.13994 -105.89292 6.24702 2.89601 -105.77093 1199.81462
|
|
7780.0000 -115.03188 -108.58086 6.45102 2.83347 -106.60831 1099.02195
|
|
7785.0000 -114.70335 -108.29421 6.40914 2.69145 -108.51014 1054.12265
|
|
7790.0000 -113.91665 -105.34103 8.57563 2.79830 -107.07930 1118.65941
|
|
7795.0000 -114.19756 -107.96043 6.23714 2.83666 -106.56559 1127.41186
|
|
7800.0000 -114.35990 -106.85235 7.50755 2.75498 -107.65940 1098.65930
|
|
7805.0000 -113.12340 -106.35195 6.77145 2.81707 -106.82796 1147.09667
|
|
7810.0000 -113.46576 -105.69223 7.77353 2.83766 -106.55233 1160.00616
|
|
7815.0000 -115.42766 -109.08850 6.33916 2.77532 -107.38705 1088.81515
|
|
7820.0000 -114.98058 -108.11328 6.86731 2.67294 -108.75790 1029.39849
|
|
7825.0000 -114.25993 -106.27113 7.98880 2.77679 -107.36729 1082.40290
|
|
7830.0000 -114.26224 -106.17630 8.08594 2.86380 -106.20226 1158.71936
|
|
7835.0000 -113.59310 -106.28271 7.31039 2.88638 -105.89994 1220.02243
|
|
7840.0000 -115.94246 -110.31914 5.62332 2.71611 -108.17990 1065.33276
|
|
7845.0000 -116.75161 -110.41223 6.33938 2.61594 -109.52119 952.51694
|
|
7850.0000 -115.15354 -108.31669 6.83685 2.69212 -108.50108 1041.40295
|
|
7855.0000 -115.65027 -106.88858 8.76169 2.74301 -107.81972 1077.90133
|
|
7860.0000 -114.95535 -106.84857 8.10679 2.77887 -107.33951 1039.93813
|
|
7865.0000 -114.24777 -107.25952 6.98825 2.77243 -107.42569 1104.56983
|
|
7870.0000 -112.60360 -105.57280 7.03080 2.81706 -106.82807 1178.98268
|
|
7875.0000 -114.58193 -108.04060 6.54133 2.85990 -106.25441 1205.30120
|
|
7880.0000 -115.62717 -108.95003 6.67715 2.71032 -108.25743 1070.49627
|
|
7885.0000 -114.62407 -106.46504 8.15903 2.76762 -107.49009 1085.19431
|
|
7890.0000 -113.54957 -107.15048 6.39909 2.85867 -106.27095 1140.10499
|
|
7895.0000 -113.87439 -107.84307 6.03132 2.83964 -106.52576 1175.63502
|
|
7900.0000 -114.68330 -107.26755 7.41575 2.77387 -107.40644 1064.26836
|
|
7905.0000 -113.82430 -105.69003 8.13427 2.82284 -106.75068 1127.35238
|
|
7910.0000 -114.38441 -107.95550 6.42890 2.80641 -106.97066 1101.87948
|
|
7915.0000 -112.84608 -105.80248 7.04359 2.83045 -106.64883 1156.84717
|
|
7920.0000 -113.16549 -105.93673 7.22876 2.88328 -105.94143 1169.61812
|
|
7925.0000 -112.91402 -104.96357 7.95046 2.84618 -106.43820 1142.72177
|
|
7930.0000 -114.10366 -106.36933 7.73433 2.94983 -105.05020 1248.47317
|
|
7935.0000 -113.21746 -106.61162 6.60585 2.82892 -106.66936 1154.41593
|
|
7940.0000 -114.33234 -107.25722 7.07512 2.87413 -106.06387 1194.46749
|
|
7945.0000 -113.85261 -107.00210 6.85051 2.82485 -106.72380 1133.40718
|
|
7950.0000 -112.00606 -105.61201 6.39405 2.88293 -105.94609 1199.09146
|
|
7955.0000 -114.42925 -106.25527 8.17398 2.83260 -106.62000 1170.72313
|
|
7960.0000 -114.24039 -106.94046 7.29993 2.83382 -106.60372 1133.39257
|
|
7965.0000 -113.84691 -107.89875 5.94817 2.79381 -107.13950 1112.99472
|
|
7970.0000 -113.42815 -107.54287 5.88528 2.74593 -107.78060 1033.16181
|
|
7975.0000 -113.81886 -104.80143 9.01743 2.93189 -105.29050 1217.46778
|
|
7980.0000 -112.30061 -106.68767 5.61294 2.89652 -105.76410 1193.70369
|
|
7985.0000 -115.09119 -108.10877 6.98242 2.76160 -107.57074 1085.22308
|
|
7990.0000 -115.07669 -108.26465 6.81205 2.70915 -108.27306 1069.12653
|
|
7995.0000 -113.65081 -107.13673 6.51408 2.75555 -107.65174 1115.09380
|
|
8000.0000 -115.61661 -109.19853 6.41809 2.68795 -108.55700 1010.87952
|
|
MELTING PROCESS: loop number 33 T-loop= 1170.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1170.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.07130 -1.25643 3.34111
|
|
force_rgl> df(natom) -3.61318 -1.82803 -2.58919
|
|
8005.0000 -114.09681 -107.76948 6.32733 2.66190 -108.90576 1048.54284
|
|
8010.0000 -114.37586 -107.65362 6.72223 2.72265 -108.09236 1053.87618
|
|
8015.0000 -112.73403 -105.07908 7.65495 2.85284 -106.34898 1154.46483
|
|
8020.0000 -113.39717 -106.44919 6.94798 2.96448 -104.85413 1222.25887
|
|
8025.0000 -111.10166 -105.26727 5.83439 2.84861 -106.40569 1162.67146
|
|
8030.0000 -112.52442 -106.44453 6.07989 2.94301 -105.14163 1200.56599
|
|
8035.0000 -113.35722 -105.59025 7.76697 2.90083 -105.70640 1160.99558
|
|
8040.0000 -113.96494 -107.41985 6.54509 2.81113 -106.90753 1103.02443
|
|
8045.0000 -114.42937 -108.41673 6.01264 2.73521 -107.92411 1042.64648
|
|
8050.0000 -114.54749 -107.86839 6.67910 2.74088 -107.84824 1079.05867
|
|
8055.0000 -113.94400 -106.76982 7.17418 2.79449 -107.13033 1105.39555
|
|
8060.0000 -113.60547 -106.05070 7.55477 2.94703 -105.08770 1244.71051
|
|
8065.0000 -113.36835 -105.52692 7.84142 2.90959 -105.58911 1233.30259
|
|
8070.0000 -113.28835 -105.56175 7.72660 2.87741 -106.02004 1190.53668
|
|
8075.0000 -113.26340 -104.81079 8.45262 2.90573 -105.64077 1191.47411
|
|
8080.0000 -114.45091 -106.43151 8.01940 2.89535 -105.77975 1234.43323
|
|
8085.0000 -113.37494 -105.64786 7.72708 2.87255 -106.08512 1211.43392
|
|
8090.0000 -113.78064 -106.63309 7.14755 2.88330 -105.94112 1207.19683
|
|
8095.0000 -111.98183 -105.42805 6.55378 2.88312 -105.94349 1169.87165
|
|
8100.0000 -113.86951 -104.94428 8.92522 2.92200 -105.42294 1190.92889
|
|
8105.0000 -113.74438 -104.33620 9.40818 2.97651 -104.69299 1270.35650
|
|
8110.0000 -114.01865 -105.65537 8.36328 2.94960 -105.05338 1240.50004
|
|
8115.0000 -112.84676 -106.16194 6.68482 2.89072 -105.84172 1192.37487
|
|
8120.0000 -113.62136 -105.77598 7.84538 2.85099 -106.37377 1159.87618
|
|
8125.0000 -112.93757 -106.66747 6.27010 2.82424 -106.73196 1142.65108
|
|
8130.0000 -112.76407 -104.63786 8.12622 2.89701 -105.75750 1221.98314
|
|
8135.0000 -113.69787 -107.36922 6.32865 2.93458 -105.25442 1162.33626
|
|
8140.0000 -115.75331 -107.98719 7.76612 2.75778 -107.62187 1105.25915
|
|
8145.0000 -114.53032 -108.22810 6.30222 2.72993 -107.99486 1035.28263
|
|
8150.0000 -115.17023 -107.89378 7.27645 2.72064 -108.11927 1062.01618
|
|
8155.0000 -115.89183 -109.20612 6.68571 2.66697 -108.83784 1033.94407
|
|
8160.0000 -114.30926 -108.10382 6.20544 2.68783 -108.55860 1036.62356
|
|
8165.0000 -113.48211 -105.77562 7.70649 2.77681 -107.36710 1105.93466
|
|
8170.0000 -113.71315 -106.03691 7.67624 2.85255 -106.35286 1147.40463
|
|
8175.0000 -114.01625 -106.05688 7.95937 2.75189 -107.70072 1054.32911
|
|
8180.0000 -115.33971 -107.58344 7.75626 2.76659 -107.50386 1060.29081
|
|
8185.0000 -115.19792 -106.96457 8.23335 2.78489 -107.25890 1131.17337
|
|
8190.0000 -114.83510 -107.50931 7.32579 2.76902 -107.47138 1121.08299
|
|
8195.0000 -114.02473 -106.43562 7.58911 2.79507 -107.12261 1133.22189
|
|
8200.0000 -115.48024 -107.85695 7.62330 2.78692 -107.23168 1100.39962
|
|
8205.0000 -114.61193 -107.84729 6.76464 2.70966 -108.26629 1048.34726
|
|
8210.0000 -114.51949 -108.94753 5.57197 2.69002 -108.52926 1002.07948
|
|
8215.0000 -114.50492 -107.65976 6.84516 2.73457 -107.93272 1076.11451
|
|
8220.0000 -116.14797 -107.82614 8.32182 2.71497 -108.19519 1082.54432
|
|
8225.0000 -113.46688 -106.09372 7.37316 2.74193 -107.83409 1093.09353
|
|
8230.0000 -113.41087 -106.23493 7.17594 2.85698 -106.29360 1175.81716
|
|
8235.0000 -114.70374 -107.71791 6.98582 2.78626 -107.24053 1111.39203
|
|
8240.0000 -113.30075 -105.68664 7.61411 2.86898 -106.13287 1163.05789
|
|
8245.0000 -113.27847 -104.77945 8.49903 2.97445 -104.72057 1249.78706
|
|
8250.0000 -113.40060 -106.00340 7.39720 2.93938 -105.19014 1239.29482
|
|
MELTING PROCESS: loop number 34 T-loop= 1195.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1195.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.64778 -3.70454 0.04728
|
|
force_rgl> df(natom) 3.27980 2.82527 -5.00880
|
|
8255.0000 -114.43165 -107.44173 6.98992 2.88403 -105.93138 1165.81691
|
|
8260.0000 -114.18557 -107.93759 6.24799 2.71127 -108.24472 1020.47137
|
|
8265.0000 -114.91906 -107.71772 7.20134 2.78638 -107.23887 1101.67552
|
|
8270.0000 -114.21072 -106.46836 7.74236 2.82645 -106.70239 1134.82731
|
|
8275.0000 -114.05121 -104.65585 9.39536 2.83344 -106.60876 1131.03796
|
|
8280.0000 -114.34612 -107.51345 6.83267 2.86947 -106.12636 1170.15604
|
|
8285.0000 -113.61983 -106.08893 7.53089 2.80025 -107.05321 1110.35327
|
|
8290.0000 -112.29925 -105.00625 7.29300 2.88944 -105.85897 1152.63853
|
|
8295.0000 -113.62626 -105.58897 8.03728 2.95155 -105.02721 1227.48376
|
|
8300.0000 -112.47088 -104.01003 8.46085 2.97081 -104.76932 1263.31637
|
|
8305.0000 -112.62616 -105.08105 7.54511 2.94966 -105.05257 1210.85023
|
|
8310.0000 -112.00082 -104.87372 7.12710 3.00628 -104.29430 1237.53652
|
|
8315.0000 -113.16016 -106.22022 6.93994 2.98414 -104.59075 1164.00457
|
|
8320.0000 -113.86058 -106.14668 7.71390 2.87497 -106.05269 1227.17128
|
|
8325.0000 -114.02605 -107.00606 7.01998 2.87084 -106.10799 1184.09532
|
|
8330.0000 -114.48050 -107.96246 6.51805 2.75207 -107.69842 1105.15532
|
|
8335.0000 -114.46652 -107.20655 7.25997 2.72769 -108.02488 1057.53736
|
|
8340.0000 -115.07130 -106.91947 8.15183 2.75793 -107.61989 1103.85566
|
|
8345.0000 -114.07999 -106.74295 7.33704 2.82585 -106.71036 1170.89554
|
|
8350.0000 -113.37638 -106.02237 7.35401 2.88241 -105.95300 1182.95115
|
|
8355.0000 -113.67588 -106.31688 7.35901 2.84086 -106.50947 1149.79287
|
|
8360.0000 -112.58334 -104.46080 8.12254 2.93442 -105.25658 1198.88539
|
|
8365.0000 -113.83538 -105.66058 8.17480 2.94783 -105.07703 1147.84674
|
|
8370.0000 -115.43329 -107.81916 7.61413 2.84587 -106.44235 1137.58339
|
|
8375.0000 -112.21146 -102.80638 9.40508 2.92888 -105.33080 1209.90205
|
|
8380.0000 -111.86407 -103.26453 8.59954 3.14363 -102.45512 1378.81820
|
|
8385.0000 -111.64530 -103.11136 8.53393 3.01427 -104.18731 1260.00061
|
|
8390.0000 -111.44648 -103.89964 7.54684 3.05958 -103.58066 1336.14048
|
|
8395.0000 -112.40989 -105.83299 6.57690 3.00781 -104.27386 1252.29186
|
|
8400.0000 -113.48702 -105.32188 8.16515 2.91206 -105.55598 1179.21104
|
|
8405.0000 -113.61763 -105.63175 7.98589 2.82900 -106.66823 1165.50832
|
|
8410.0000 -112.68370 -104.63074 8.05295 2.92912 -105.32751 1233.73867
|
|
8415.0000 -113.67743 -106.54161 7.13582 2.89866 -105.73548 1198.40298
|
|
8420.0000 -111.54375 -105.02132 6.52243 2.89200 -105.82462 1172.49398
|
|
8425.0000 -116.02944 -108.35438 7.67506 2.79695 -107.09740 1077.10383
|
|
8430.0000 -114.83106 -107.08512 7.74593 2.78709 -107.22936 1122.99725
|
|
8435.0000 -114.88398 -107.10656 7.77742 2.75661 -107.63753 1091.48608
|
|
8440.0000 -116.33362 -107.43110 8.90252 2.91329 -105.53959 1222.89881
|
|
8445.0000 -113.85529 -105.16805 8.68724 2.81547 -106.84942 1129.23095
|
|
8450.0000 -112.47337 -105.10184 7.37153 2.92532 -105.37843 1222.26347
|
|
8455.0000 -112.33212 -103.49781 8.83431 3.00706 -104.28396 1227.06058
|
|
8460.0000 -112.87702 -105.95055 6.92647 2.97870 -104.66367 1235.46640
|
|
8465.0000 -113.62334 -106.28351 7.33983 2.87603 -106.03853 1155.73601
|
|
8470.0000 -113.21355 -106.18958 7.02397 2.87705 -106.02486 1225.42801
|
|
8475.0000 -115.17646 -106.79806 8.37840 2.80616 -106.97402 1120.51686
|
|
8480.0000 -113.50727 -106.78702 6.72025 2.83364 -106.60610 1139.56264
|
|
8485.0000 -112.83908 -106.40948 6.42960 2.89505 -105.78375 1179.00496
|
|
8490.0000 -112.89313 -105.10289 7.79024 2.90433 -105.65955 1224.37328
|
|
8495.0000 -112.31679 -104.56664 7.75015 3.01958 -104.11623 1311.50223
|
|
8500.0000 -112.63881 -104.56864 8.07017 2.96962 -104.78523 1165.42045
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 21.1168014 [s].
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|
main_MD> Deallocating global variables
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