1924 lines
190 KiB
Plaintext
1924 lines
190 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: melting
|
|
Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions fromtoMelt_43.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 43 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 1700
|
|
main_MD> Size of nv and nvoiz: 43 4300
|
|
main_MD> Size of nv and nvoiz: 43 4300
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 43
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> -1.6944096576637806E-002 -0.12094665090267233 -0.11381774181526710 initial drift of cluster / NP1 for coalescence
|
|
init> 0.37709563225240317 0.35332267972024911 0.32953290459018125 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9503815645251655E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.61298 0.15109 1.15868
|
|
force_rgl> df(natom) -0.88342 -0.04987 -1.14729
|
|
preparo> THERMALIZATION PROCESS AT 332.12081648646836
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -105.58429467951422 1.7674737011331458 -107.35176838064736 3.7711040255108952E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for melting
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
main_MD> Running from loop 1 to 34
|
|
MELTING PROCESS: loop number 1 T-loop= 355.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 355.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.60959 -0.02849 0.14765
|
|
force_rgl> df(natom) -1.85282 -2.47912 -0.93169
|
|
5.0000 -107.22786 -105.42496 1.80291 1.73842 -105.51300 329.62114
|
|
10.0000 -107.12464 -105.49581 1.62882 1.74454 -105.43790 327.17057
|
|
15.0000 -107.30594 -105.57436 1.73158 1.74567 -105.42399 319.14811
|
|
20.0000 -106.82684 -105.29477 1.53207 1.74236 -105.46461 307.93164
|
|
25.0000 -106.62170 -104.74662 1.87508 1.76797 -105.15030 327.96380
|
|
30.0000 -107.05426 -105.32033 1.73393 1.78873 -104.89551 341.85159
|
|
35.0000 -106.80856 -104.84948 1.95909 1.76022 -105.24545 312.34597
|
|
40.0000 -106.96701 -105.28454 1.68247 1.77258 -105.09374 341.70018
|
|
45.0000 -106.61042 -104.40206 2.20837 1.80133 -104.74079 382.28354
|
|
50.0000 -106.30011 -104.10362 2.19648 1.86977 -103.90087 416.59742
|
|
55.0000 -106.76023 -104.63575 2.12448 1.82585 -104.43985 373.75904
|
|
60.0000 -106.77231 -104.93315 1.83917 1.80686 -104.67303 356.88047
|
|
65.0000 -106.73636 -104.60198 2.13438 1.77521 -105.06140 326.65212
|
|
70.0000 -106.96983 -105.34115 1.62869 1.78140 -104.98541 343.00469
|
|
75.0000 -106.97286 -105.42650 1.54636 1.78408 -104.95251 353.86260
|
|
80.0000 -106.63768 -104.98477 1.65292 1.75899 -105.26054 328.09021
|
|
85.0000 -106.13999 -104.55598 1.58401 1.77920 -105.01245 343.58729
|
|
90.0000 -107.16320 -105.09308 2.07012 1.81145 -104.61661 372.88766
|
|
95.0000 -106.98552 -105.30154 1.68399 1.74557 -105.42528 314.94544
|
|
100.0000 -106.78693 -104.86802 1.91890 1.76881 -105.14004 336.46843
|
|
105.0000 -106.86362 -104.33200 2.53162 1.81357 -104.59062 384.08931
|
|
110.0000 -106.75010 -104.71727 2.03283 1.82764 -104.41788 400.04966
|
|
115.0000 -106.29548 -104.35176 1.94372 1.80236 -104.72818 367.87769
|
|
120.0000 -106.83811 -104.72904 2.10907 1.81036 -104.63005 364.22753
|
|
125.0000 -106.91832 -105.19037 1.72795 1.79817 -104.77965 346.33000
|
|
130.0000 -106.82687 -104.78150 2.04537 1.76101 -105.23574 315.16363
|
|
135.0000 -106.96558 -105.38354 1.58204 1.78446 -104.94789 349.20072
|
|
140.0000 -107.16724 -105.12945 2.03779 1.77078 -105.11585 337.10932
|
|
145.0000 -106.92420 -105.30199 1.62221 1.75520 -105.30704 315.51925
|
|
150.0000 -106.55934 -105.02267 1.53667 1.77568 -105.05560 330.48924
|
|
155.0000 -106.45057 -104.65721 1.79336 1.78844 -104.89908 345.86119
|
|
160.0000 -107.14784 -104.87559 2.27225 1.80780 -104.66147 372.51835
|
|
165.0000 -106.52195 -104.69950 1.82246 1.78440 -104.94868 348.08329
|
|
170.0000 -106.76810 -104.96023 1.80786 1.80110 -104.74372 364.75641
|
|
175.0000 -106.46763 -104.29567 2.17196 1.79927 -104.76606 365.10986
|
|
180.0000 -106.94291 -105.14989 1.79302 1.82065 -104.50365 383.06820
|
|
185.0000 -106.65331 -105.09774 1.55557 1.79594 -104.80698 350.31044
|
|
190.0000 -107.12597 -104.98405 2.14192 1.78144 -104.98491 340.95086
|
|
195.0000 -107.07991 -104.56328 2.51662 1.78261 -104.97061 352.48573
|
|
200.0000 -105.99880 -104.12484 1.87395 1.81010 -104.63322 371.56667
|
|
205.0000 -106.75511 -104.74655 2.00855 1.84585 -104.19442 402.60211
|
|
210.0000 -106.81242 -104.69108 2.12134 1.79499 -104.81867 364.46954
|
|
215.0000 -106.28735 -104.29158 1.99578 1.80242 -104.72746 365.53169
|
|
220.0000 -106.53564 -104.35486 2.18078 1.84403 -104.21673 401.24984
|
|
225.0000 -106.89023 -104.60766 2.28257 1.82700 -104.42574 380.11688
|
|
230.0000 -106.69676 -104.93801 1.75875 1.79523 -104.81577 348.27392
|
|
235.0000 -107.08293 -104.97756 2.10537 1.77635 -105.04738 326.44405
|
|
240.0000 -106.95625 -104.70593 2.25032 1.79296 -104.84359 358.32320
|
|
245.0000 -106.96699 -105.44053 1.52646 1.78668 -104.92065 334.19024
|
|
250.0000 -107.10045 -105.01847 2.08198 1.77355 -105.08184 357.97680
|
|
MELTING PROCESS: loop number 2 T-loop= 380.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 380.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38412 2.45543 3.24990
|
|
force_rgl> df(natom) 2.52150 -0.78967 3.62375
|
|
255.0000 -107.00090 -105.24674 1.75416 1.76564 -105.17890 346.55574
|
|
260.0000 -107.03239 -105.11985 1.91254 1.77704 -105.03892 360.07676
|
|
265.0000 -106.79956 -104.69767 2.10189 1.80119 -104.74261 387.45129
|
|
270.0000 -106.38915 -104.68272 1.70643 1.81571 -104.56429 383.84535
|
|
275.0000 -107.21484 -104.82454 2.39030 1.78476 -104.94416 358.00949
|
|
280.0000 -106.66912 -104.93235 1.73676 1.78501 -104.94114 350.16764
|
|
285.0000 -107.17418 -104.97105 2.20313 1.79320 -104.84065 360.36448
|
|
290.0000 -106.63146 -104.52614 2.10533 1.81241 -104.60490 380.44881
|
|
295.0000 -106.81215 -104.42270 2.38944 1.83452 -104.33343 404.51603
|
|
300.0000 -105.76319 -103.65879 2.10440 1.85906 -104.03232 410.41175
|
|
305.0000 -106.04566 -104.01340 2.03226 1.88267 -103.74254 437.85132
|
|
310.0000 -106.46966 -104.13024 2.33942 1.84796 -104.16857 396.70372
|
|
315.0000 -106.71693 -104.55478 2.16215 1.84299 -104.22957 397.13488
|
|
320.0000 -106.50524 -104.51353 1.99171 1.81647 -104.55507 383.00980
|
|
325.0000 -106.93967 -104.77188 2.16780 1.80846 -104.65329 362.62056
|
|
330.0000 -106.26015 -104.47240 1.78775 1.81188 -104.61140 370.43023
|
|
335.0000 -107.03930 -104.62618 2.41312 1.82327 -104.47154 378.00864
|
|
340.0000 -106.65110 -104.33282 2.31827 1.84285 -104.23124 389.75945
|
|
345.0000 -106.63635 -104.54144 2.09491 1.81353 -104.59106 354.95874
|
|
350.0000 -106.28651 -104.38165 1.90486 1.83922 -104.27575 388.27788
|
|
355.0000 -105.95568 -103.77734 2.17834 1.86642 -103.94200 417.79523
|
|
360.0000 -106.64871 -103.98323 2.66547 1.86266 -103.98812 420.51768
|
|
365.0000 -106.65198 -104.38067 2.27131 1.84659 -104.18534 406.89935
|
|
370.0000 -106.27703 -104.47080 1.80623 1.81282 -104.59986 383.12627
|
|
375.0000 -106.68704 -104.86422 1.82283 1.81397 -104.58567 391.67136
|
|
380.0000 -106.54686 -104.80200 1.74486 1.79578 -104.80900 342.56760
|
|
385.0000 -106.82118 -104.48370 2.33748 1.81603 -104.56043 389.04699
|
|
390.0000 -107.10099 -105.12816 1.97283 1.78194 -104.97881 357.74387
|
|
395.0000 -106.82580 -104.62262 2.20317 1.77671 -105.04307 348.35588
|
|
400.0000 -106.71876 -104.95445 1.76431 1.78153 -104.98390 332.24118
|
|
405.0000 -106.96230 -105.02310 1.93920 1.77892 -105.01589 333.54629
|
|
410.0000 -106.72129 -104.16928 2.55201 1.83046 -104.38325 384.68178
|
|
415.0000 -106.43275 -104.00721 2.42554 1.85788 -104.04673 426.47559
|
|
420.0000 -106.52910 -104.67863 1.85046 1.83073 -104.37995 405.03941
|
|
425.0000 -106.52273 -104.56818 1.95455 1.79868 -104.77333 377.87194
|
|
430.0000 -107.12642 -104.96374 2.16268 1.79258 -104.84823 367.08832
|
|
435.0000 -106.57344 -104.65464 1.91880 1.78496 -104.94179 362.37069
|
|
440.0000 -106.89609 -104.56000 2.33610 1.79702 -104.79377 376.27001
|
|
445.0000 -106.95443 -104.58630 2.36814 1.79835 -104.77738 382.29586
|
|
450.0000 -106.00912 -104.22319 1.78593 1.83776 -104.29374 402.62863
|
|
455.0000 -106.75675 -105.02489 1.73187 1.83314 -104.35035 396.12376
|
|
460.0000 -106.51408 -103.91317 2.60091 1.83159 -104.36943 386.30500
|
|
465.0000 -106.33341 -103.98294 2.35047 1.84286 -104.23113 413.65849
|
|
470.0000 -106.92020 -105.01022 1.90998 1.82872 -104.40466 406.13172
|
|
475.0000 -106.85965 -105.00715 1.85249 1.79665 -104.79824 381.90789
|
|
480.0000 -106.90525 -104.89491 2.01034 1.76168 -105.22753 339.29621
|
|
485.0000 -106.70010 -104.45759 2.24251 1.81809 -104.53519 400.14934
|
|
490.0000 -106.87652 -104.38327 2.49324 1.80766 -104.66311 387.08646
|
|
495.0000 -107.01688 -104.75203 2.26485 1.81562 -104.56543 398.82891
|
|
500.0000 -106.86027 -104.63557 2.22470 1.80856 -104.65211 395.36936
|
|
MELTING PROCESS: loop number 3 T-loop= 405.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 405.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.11658 0.11746 1.45963
|
|
force_rgl> df(natom) -0.86529 0.16337 -2.56949
|
|
505.0000 -107.41832 -105.50876 1.90956 1.80043 -104.75183 396.75015
|
|
510.0000 -106.49864 -104.30631 2.19233 1.79985 -104.75905 379.77361
|
|
515.0000 -107.07679 -104.65848 2.41831 1.83353 -104.34567 420.91912
|
|
520.0000 -106.15475 -103.99024 2.16450 1.84099 -104.25407 426.35081
|
|
525.0000 -106.17648 -104.38876 1.78772 1.80313 -104.71872 355.21111
|
|
530.0000 -106.42880 -104.11731 2.31149 1.86218 -103.99397 414.58942
|
|
535.0000 -106.45306 -103.94484 2.50823 1.86438 -103.96704 427.29219
|
|
540.0000 -106.63472 -104.13915 2.49556 1.83981 -104.26849 419.42579
|
|
545.0000 -106.97843 -104.15081 2.82762 1.82459 -104.45533 413.79969
|
|
550.0000 -106.34768 -104.14841 2.19928 1.84127 -104.25065 431.22923
|
|
555.0000 -105.83175 -103.22239 2.60935 1.89222 -103.62523 470.21211
|
|
560.0000 -106.12218 -103.50875 2.61344 1.89033 -103.64844 469.60694
|
|
565.0000 -106.76008 -104.61819 2.14189 1.82378 -104.46524 396.93957
|
|
570.0000 -106.37312 -104.13200 2.24112 1.83187 -104.36596 418.32509
|
|
575.0000 -106.73411 -104.35174 2.38237 1.81783 -104.53831 394.67974
|
|
580.0000 -106.80335 -104.04066 2.76269 1.83559 -104.32038 416.34947
|
|
585.0000 -106.79057 -104.55410 2.23647 1.81393 -104.58618 401.39218
|
|
590.0000 -106.88391 -104.43394 2.44997 1.83677 -104.30587 431.26546
|
|
595.0000 -106.50126 -104.29361 2.20765 1.82416 -104.46065 425.31838
|
|
600.0000 -106.67159 -104.31402 2.35757 1.84210 -104.24046 430.55512
|
|
605.0000 -106.36864 -103.88689 2.48175 1.85065 -104.13552 438.86813
|
|
610.0000 -106.28396 -103.61366 2.67030 1.88260 -103.74329 474.60841
|
|
615.0000 -106.56176 -103.99714 2.56462 1.88975 -103.65563 470.81677
|
|
620.0000 -106.56731 -104.65780 1.90950 1.82320 -104.47239 408.89374
|
|
625.0000 -107.03863 -104.82217 2.21646 1.80901 -104.64654 384.90926
|
|
630.0000 -106.93022 -104.56327 2.36695 1.83654 -104.30871 406.33796
|
|
635.0000 -106.61861 -104.41022 2.20839 1.82260 -104.47977 403.65139
|
|
640.0000 -106.91101 -104.60947 2.30154 1.83025 -104.38589 417.18582
|
|
645.0000 -106.62600 -103.97564 2.65036 1.85475 -104.08515 427.56013
|
|
650.0000 -107.11548 -104.49117 2.62431 1.85085 -104.13300 420.07379
|
|
655.0000 -106.55432 -104.50618 2.04813 1.84384 -104.21907 415.22798
|
|
660.0000 -106.82760 -104.62064 2.20696 1.82274 -104.47811 391.02327
|
|
665.0000 -107.07534 -104.41769 2.65764 1.82063 -104.50394 395.65151
|
|
670.0000 -106.15307 -104.05611 2.09696 1.84526 -104.20160 429.05046
|
|
675.0000 -106.72678 -104.84051 1.88627 1.81224 -104.60697 393.40613
|
|
680.0000 -106.54377 -103.98602 2.55775 1.83089 -104.37800 418.98379
|
|
685.0000 -106.73576 -104.22733 2.50843 1.86704 -103.93431 425.36333
|
|
690.0000 -106.74979 -104.73380 2.01599 1.81799 -104.53631 374.89696
|
|
695.0000 -105.96953 -104.07274 1.89679 1.82935 -104.39695 385.73561
|
|
700.0000 -106.51300 -103.90155 2.61145 1.89780 -103.55684 451.09647
|
|
705.0000 -106.54831 -104.40621 2.14210 1.84496 -104.20536 430.40583
|
|
710.0000 -106.92169 -104.86136 2.06033 1.82654 -104.43146 400.29063
|
|
715.0000 -106.72479 -104.76122 1.96358 1.78754 -104.91014 366.06353
|
|
720.0000 -106.81127 -104.00703 2.80424 1.81640 -104.55582 398.57413
|
|
725.0000 -106.18497 -104.45750 1.72746 1.85163 -104.12346 431.10792
|
|
730.0000 -107.09106 -104.47738 2.61368 1.80922 -104.64398 393.00134
|
|
735.0000 -106.64210 -104.52153 2.12057 1.79597 -104.80665 379.65820
|
|
740.0000 -106.27180 -104.10507 2.16673 1.82465 -104.45462 410.31004
|
|
745.0000 -107.07812 -104.34921 2.72891 1.85569 -104.07368 454.86985
|
|
750.0000 -106.89327 -103.76010 3.13317 1.86214 -103.99444 453.04640
|
|
MELTING PROCESS: loop number 4 T-loop= 430.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 430.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.56532 -2.70310 -0.01315
|
|
force_rgl> df(natom) 1.48234 0.98979 -1.44582
|
|
755.0000 -106.96960 -105.02573 1.94387 1.82322 -104.47211 413.55590
|
|
760.0000 -106.82346 -104.24664 2.57681 1.79367 -104.83491 388.64923
|
|
765.0000 -106.61386 -104.06472 2.54914 1.83260 -104.35702 424.87959
|
|
770.0000 -106.67040 -104.09472 2.57567 1.86634 -103.94297 463.86372
|
|
775.0000 -106.55581 -104.36177 2.19404 1.81967 -104.51573 405.19509
|
|
780.0000 -106.34229 -103.94405 2.39824 1.82308 -104.47395 405.42423
|
|
785.0000 -106.88770 -104.61345 2.27426 1.80336 -104.71587 385.65616
|
|
790.0000 -106.30628 -104.30879 1.99749 1.83420 -104.33734 404.67461
|
|
795.0000 -106.80895 -104.34369 2.46526 1.82343 -104.46954 415.96214
|
|
800.0000 -106.38106 -104.44547 1.93559 1.84132 -104.25003 412.20136
|
|
805.0000 -106.15198 -103.50734 2.64463 1.87017 -103.89588 437.71048
|
|
810.0000 -106.25107 -103.68585 2.56522 1.92386 -103.23695 497.49619
|
|
815.0000 -106.45118 -103.67588 2.77530 1.88894 -103.66557 462.19245
|
|
820.0000 -106.65056 -104.18223 2.46833 1.87377 -103.85171 443.19920
|
|
825.0000 -106.46298 -104.36316 2.09982 1.85117 -104.12911 427.70528
|
|
830.0000 -106.54638 -104.11372 2.43266 1.85003 -104.14310 408.41387
|
|
835.0000 -106.79759 -104.25923 2.53836 1.86654 -103.94048 422.55296
|
|
840.0000 -106.52241 -103.93853 2.58388 1.84710 -104.17905 429.20581
|
|
845.0000 -106.55001 -103.85923 2.69078 1.85985 -104.02257 436.88399
|
|
850.0000 -106.79392 -104.12025 2.67367 1.83575 -104.31831 416.20768
|
|
855.0000 -106.27099 -103.91237 2.35862 1.85568 -104.07372 442.55478
|
|
860.0000 -106.19136 -103.78634 2.40502 1.90360 -103.48558 487.66811
|
|
865.0000 -106.55390 -104.02745 2.52645 1.85579 -104.07236 429.60055
|
|
870.0000 -105.88540 -102.94242 2.94298 1.88081 -103.76528 452.27743
|
|
875.0000 -105.28579 -103.22036 2.06543 1.92990 -103.16282 509.29350
|
|
880.0000 -107.05758 -104.76883 2.28875 1.86005 -104.02018 438.23246
|
|
885.0000 -107.35470 -104.65665 2.69804 1.80722 -104.66856 403.42316
|
|
890.0000 -106.69521 -104.45650 2.23870 1.84575 -104.19563 440.85507
|
|
895.0000 -106.50590 -104.33268 2.17322 1.82176 -104.49010 413.83068
|
|
900.0000 -106.53388 -104.19351 2.34037 1.82496 -104.45084 397.36186
|
|
905.0000 -106.81757 -104.73131 2.08627 1.82578 -104.44071 412.46041
|
|
910.0000 -106.17166 -104.19938 1.97228 1.82062 -104.50411 408.83256
|
|
915.0000 -106.85970 -104.11954 2.74016 1.82429 -104.45908 413.48961
|
|
920.0000 -106.50823 -103.87421 2.63402 1.88428 -103.72274 464.83389
|
|
925.0000 -105.47476 -103.06883 2.40593 1.89701 -103.56647 464.70001
|
|
930.0000 -105.89599 -103.48471 2.41128 1.93843 -103.05810 489.69949
|
|
935.0000 -106.67667 -104.56324 2.11343 1.87397 -103.84925 445.53310
|
|
940.0000 -106.51046 -103.48850 3.02195 1.85953 -104.02656 417.44784
|
|
945.0000 -106.03289 -103.34414 2.68875 1.91248 -103.37665 479.94616
|
|
950.0000 -106.41553 -104.11290 2.30263 1.88162 -103.75540 444.16770
|
|
955.0000 -106.35151 -103.99401 2.35750 1.86731 -103.93105 424.77765
|
|
960.0000 -106.42592 -104.10827 2.31765 1.89030 -103.64881 450.61631
|
|
965.0000 -106.58185 -104.32489 2.25696 1.84050 -104.26007 402.84888
|
|
970.0000 -106.70932 -104.06885 2.64047 1.83930 -104.27479 403.77095
|
|
975.0000 -106.52660 -104.20142 2.32518 1.85576 -104.07273 424.61020
|
|
980.0000 -106.74258 -103.88595 2.85662 1.87576 -103.82731 444.94358
|
|
985.0000 -106.54905 -103.96884 2.58021 1.89351 -103.60948 452.22853
|
|
990.0000 -106.15723 -104.35808 1.79915 1.85029 -104.13991 397.72236
|
|
995.0000 -106.36178 -104.18059 2.18119 1.85586 -104.07159 407.77345
|
|
1000.0000 -106.66157 -103.99029 2.67128 1.86353 -103.97746 416.92498
|
|
MELTING PROCESS: loop number 5 T-loop= 455.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 455.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.08989 -2.19098 -0.50176
|
|
force_rgl> df(natom) 1.12658 0.85112 -0.47902
|
|
1005.0000 -106.00649 -103.80299 2.20350 1.88055 -103.76845 454.10374
|
|
1010.0000 -105.73881 -103.11186 2.62695 1.91227 -103.37920 455.17494
|
|
1015.0000 -105.95095 -103.64964 2.30130 1.90231 -103.50139 453.08778
|
|
1020.0000 -105.96334 -103.10502 2.85831 1.92301 -103.24735 496.79954
|
|
1025.0000 -106.41874 -103.75629 2.66245 1.90186 -103.50696 464.67020
|
|
1030.0000 -106.28034 -103.93701 2.34333 1.89665 -103.57093 459.77934
|
|
1035.0000 -106.58406 -103.65496 2.92911 1.90659 -103.44886 453.99863
|
|
1040.0000 -106.43153 -103.62157 2.80996 1.88206 -103.74994 457.19057
|
|
1045.0000 -106.40768 -103.35475 3.05293 1.88636 -103.69718 447.30876
|
|
1050.0000 -106.00629 -103.75902 2.24727 1.87609 -103.82330 415.63897
|
|
1055.0000 -105.64412 -102.79530 2.84882 1.90986 -103.40874 466.85428
|
|
1060.0000 -105.37954 -102.53879 2.84074 1.97327 -102.63054 519.96352
|
|
1065.0000 -105.36309 -102.59095 2.77215 1.97616 -102.59498 507.04502
|
|
1070.0000 -105.35735 -102.55495 2.80241 1.97853 -102.56587 527.70961
|
|
1075.0000 -105.09489 -102.71983 2.37507 1.98751 -102.45567 516.68413
|
|
1080.0000 -105.29814 -102.27151 3.02663 1.99468 -102.36764 524.92659
|
|
1085.0000 -105.88303 -103.38853 2.49451 1.94557 -102.97043 491.72428
|
|
1090.0000 -106.44741 -103.64891 2.79849 1.90954 -103.41272 450.87163
|
|
1095.0000 -106.13942 -102.99188 3.14755 1.89623 -103.57606 457.65326
|
|
1100.0000 -105.21310 -102.51844 2.69465 1.97189 -102.64738 513.73138
|
|
1105.0000 -106.24541 -103.93945 2.30596 1.93455 -103.10573 486.89113
|
|
1110.0000 -106.98501 -104.93607 2.04893 1.84032 -104.26232 406.29481
|
|
1115.0000 -106.37146 -104.11195 2.25951 1.82837 -104.40893 394.03935
|
|
1120.0000 -106.59835 -103.70977 2.88858 1.84412 -104.21568 424.66705
|
|
1125.0000 -106.24599 -104.07975 2.16623 1.85386 -104.09610 432.34786
|
|
1130.0000 -106.75320 -104.43938 2.31383 1.82851 -104.40725 415.38031
|
|
1135.0000 -106.72048 -104.26607 2.45441 1.80568 -104.68743 379.38171
|
|
1140.0000 -106.52000 -104.02733 2.49267 1.82953 -104.39477 393.02838
|
|
1145.0000 -106.57312 -104.17024 2.40288 1.85846 -104.03963 427.46259
|
|
1150.0000 -105.73611 -103.41471 2.32140 1.91793 -103.30967 473.05045
|
|
1155.0000 -106.08009 -103.75421 2.32588 1.90597 -103.45651 482.15092
|
|
1160.0000 -105.89305 -103.20810 2.68495 1.90089 -103.51889 475.76752
|
|
1165.0000 -106.40598 -102.92311 3.48287 1.91773 -103.31221 507.92364
|
|
1170.0000 -105.43198 -102.99491 2.43707 1.94468 -102.98138 490.76472
|
|
1175.0000 -105.84848 -103.03310 2.81539 1.91504 -103.34513 459.29715
|
|
1180.0000 -105.99320 -102.32445 3.66875 1.95134 -102.89963 483.12409
|
|
1185.0000 -105.81397 -102.51124 3.30273 2.00233 -102.27383 541.71208
|
|
1190.0000 -106.04648 -103.19383 2.85265 1.93786 -103.06510 468.05736
|
|
1195.0000 -105.82382 -103.45074 2.37308 1.90739 -103.43910 439.40207
|
|
1200.0000 -106.48718 -103.36780 3.11938 1.90582 -103.45837 453.76596
|
|
1205.0000 -106.28983 -104.44848 1.84135 1.85425 -104.09131 432.10265
|
|
1210.0000 -106.20504 -103.61894 2.58610 1.86715 -103.93293 434.04013
|
|
1215.0000 -106.33528 -103.68446 2.65082 1.90774 -103.43482 475.37031
|
|
1220.0000 -106.32834 -103.34129 2.98705 1.88779 -103.67965 434.62641
|
|
1225.0000 -106.50866 -104.17672 2.33193 1.88278 -103.74119 458.80799
|
|
1230.0000 -105.89060 -103.90098 1.98962 1.85895 -104.03356 423.24394
|
|
1235.0000 -106.60140 -104.04061 2.56079 1.84973 -104.14673 405.03822
|
|
1240.0000 -106.53524 -104.00686 2.52837 1.87556 -103.82981 439.48978
|
|
1245.0000 -106.02971 -103.34275 2.68697 1.89214 -103.62625 462.56103
|
|
1250.0000 -106.32657 -103.54412 2.78245 1.89542 -103.58600 472.24008
|
|
MELTING PROCESS: loop number 6 T-loop= 480.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 480.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.01311 0.08122 1.23093
|
|
force_rgl> df(natom) -0.66732 1.21700 1.87263
|
|
1255.0000 -106.06894 -103.28774 2.78120 1.90889 -103.42068 482.92115
|
|
1260.0000 -105.53847 -102.89000 2.64847 1.92931 -103.17003 511.13964
|
|
1265.0000 -105.43405 -103.23260 2.20145 1.96112 -102.77959 505.15488
|
|
1270.0000 -106.29314 -103.31604 2.97711 1.92011 -103.28292 492.04446
|
|
1275.0000 -106.29542 -103.35549 2.93994 1.91130 -103.39104 503.75587
|
|
1280.0000 -106.18583 -103.33716 2.84867 1.89600 -103.57894 487.17697
|
|
1285.0000 -106.47726 -103.50433 2.97293 1.89733 -103.56260 473.61935
|
|
1290.0000 -105.63272 -102.67895 2.95377 1.95258 -102.88449 514.26853
|
|
1295.0000 -105.30788 -102.56359 2.74429 1.93348 -103.11890 442.62514
|
|
1300.0000 -105.68670 -102.98579 2.70090 1.91798 -103.30914 475.70863
|
|
1305.0000 -105.75929 -103.45068 2.30860 1.93885 -103.05294 475.80740
|
|
1310.0000 -105.16420 -102.55206 2.61215 1.94879 -102.93098 503.85217
|
|
1315.0000 -105.49102 -102.21182 3.27920 1.99550 -102.35759 529.74094
|
|
1320.0000 -105.87102 -102.83871 3.03232 1.95874 -102.80881 482.91561
|
|
1325.0000 -105.17768 -102.56529 2.61239 1.97767 -102.57643 500.87040
|
|
1330.0000 -105.45650 -102.70831 2.74819 2.00041 -102.29743 509.02526
|
|
1335.0000 -105.14909 -102.80799 2.34110 1.93688 -103.07707 451.69086
|
|
1340.0000 -105.32283 -102.69031 2.63252 1.98632 -102.47029 524.68773
|
|
1345.0000 -105.68818 -103.40406 2.28412 1.96591 -102.72084 516.24168
|
|
1350.0000 -106.04257 -103.49094 2.55163 1.92815 -103.18428 475.32863
|
|
1355.0000 -105.93337 -102.81701 3.11636 1.95864 -102.81010 514.93028
|
|
1360.0000 -105.67551 -103.26336 2.41215 1.93680 -103.07814 481.89867
|
|
1365.0000 -105.72684 -103.47016 2.25668 1.90695 -103.44450 464.47488
|
|
1370.0000 -105.93438 -103.31543 2.61896 1.90871 -103.42290 463.08287
|
|
1375.0000 -106.00268 -103.13712 2.86556 1.90648 -103.45025 447.23045
|
|
1380.0000 -105.91840 -103.85283 2.06557 1.89741 -103.56151 449.31181
|
|
1385.0000 -105.72864 -102.94670 2.78193 1.90069 -103.52129 458.92739
|
|
1390.0000 -106.53329 -103.63323 2.90006 1.89845 -103.54876 468.95785
|
|
1395.0000 -105.73423 -103.23781 2.49642 1.89376 -103.60641 460.05825
|
|
1400.0000 -106.05380 -102.57440 3.47940 1.94879 -102.93093 513.84963
|
|
1405.0000 -106.33536 -103.30509 3.03028 1.93070 -103.15296 483.42737
|
|
1410.0000 -105.73445 -102.79406 2.94040 1.92416 -103.23320 470.87371
|
|
1415.0000 -105.93089 -103.14947 2.78142 1.95068 -102.90774 488.36223
|
|
1420.0000 -106.40320 -104.07599 2.32721 1.90877 -103.42209 452.73520
|
|
1425.0000 -105.46337 -102.78848 2.67489 1.92623 -103.20788 470.01683
|
|
1430.0000 -104.80379 -102.42774 2.37605 1.98785 -102.45148 512.47349
|
|
1435.0000 -105.61588 -102.09495 3.52093 2.00155 -102.28337 521.28805
|
|
1440.0000 -105.57062 -102.34760 3.22302 1.96808 -102.69421 502.58654
|
|
1445.0000 -105.58368 -102.63101 2.95267 1.99366 -102.38017 515.25141
|
|
1450.0000 -105.63540 -102.55540 3.08000 1.99106 -102.41214 531.87129
|
|
1455.0000 -105.72756 -102.92740 2.80016 1.95847 -102.81211 509.36465
|
|
1460.0000 -105.53064 -102.52807 3.00258 1.98266 -102.51517 513.38532
|
|
1465.0000 -105.93628 -103.65936 2.27692 1.91486 -103.34743 461.01799
|
|
1470.0000 -106.17641 -103.57356 2.60285 1.89660 -103.57153 450.22401
|
|
1475.0000 -106.61354 -104.32961 2.28393 1.89431 -103.59958 458.42025
|
|
1480.0000 -106.15086 -103.67439 2.47646 1.87831 -103.79596 444.36301
|
|
1485.0000 -106.13384 -104.04410 2.08974 1.86970 -103.90169 437.25619
|
|
1490.0000 -106.13684 -103.13452 3.00232 1.92744 -103.19302 490.00117
|
|
1495.0000 -106.33604 -103.09066 3.24538 1.90935 -103.41502 468.51849
|
|
1500.0000 -105.53865 -103.38491 2.15373 1.92233 -103.25575 448.66750
|
|
MELTING PROCESS: loop number 7 T-loop= 505.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 505.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.37316 0.31875 -2.83860
|
|
force_rgl> df(natom) 1.11912 0.67971 0.52775
|
|
1505.0000 -105.82390 -103.48714 2.33676 1.94572 -102.96859 475.55361
|
|
1510.0000 -106.21125 -103.87940 2.33185 1.90768 -103.43557 460.47360
|
|
1515.0000 -106.35674 -104.04260 2.31413 1.86540 -103.95451 423.83603
|
|
1520.0000 -106.48864 -103.61168 2.87696 1.89009 -103.65147 454.02421
|
|
1525.0000 -106.05265 -103.75438 2.29827 1.89061 -103.64508 453.03198
|
|
1530.0000 -106.08484 -103.01765 3.06718 1.93914 -103.04944 482.85564
|
|
1535.0000 -105.51257 -102.67236 2.84020 1.94221 -103.01171 499.85660
|
|
1540.0000 -105.74220 -102.43105 3.31115 1.97035 -102.66636 536.63637
|
|
1545.0000 -105.30056 -102.27971 3.02085 2.00704 -102.21600 557.23870
|
|
1550.0000 -105.65478 -103.36867 2.28612 1.95234 -102.88731 508.39424
|
|
1555.0000 -105.30051 -102.30020 3.00031 1.97343 -102.62854 515.31223
|
|
1560.0000 -104.76019 -101.80439 2.95580 2.03682 -101.85045 548.03186
|
|
1565.0000 -106.03930 -103.05830 2.98099 1.97848 -102.56652 486.92513
|
|
1570.0000 -105.98752 -103.48375 2.50377 1.92413 -103.23367 450.08714
|
|
1575.0000 -105.54917 -103.06701 2.48215 1.91837 -103.30429 449.18308
|
|
1580.0000 -105.18861 -102.41795 2.77067 1.95702 -102.82999 496.29608
|
|
1585.0000 -105.90949 -103.04316 2.86633 1.93001 -103.16140 468.75657
|
|
1590.0000 -105.53261 -102.92989 2.60272 1.93981 -103.04114 493.54547
|
|
1595.0000 -105.85080 -102.80965 3.04115 1.96571 -102.72322 527.47812
|
|
1600.0000 -106.47899 -103.45932 3.01966 1.94382 -102.99196 504.70246
|
|
1605.0000 -105.62660 -103.18872 2.43788 1.91662 -103.32580 479.36222
|
|
1610.0000 -105.47770 -102.46477 3.01293 1.96039 -102.78858 500.63202
|
|
1615.0000 -105.04349 -101.90809 3.13540 2.02594 -101.98399 562.80025
|
|
1620.0000 -105.23409 -101.98389 3.25021 2.02630 -101.97956 547.05056
|
|
1625.0000 -105.24561 -102.25752 2.98810 2.03615 -101.85867 563.56043
|
|
1630.0000 -105.76516 -102.64181 3.12335 1.98325 -102.50801 523.17680
|
|
1635.0000 -105.63366 -102.89364 2.74002 1.97713 -102.58307 504.33239
|
|
1640.0000 -105.69924 -103.12291 2.57632 1.94176 -103.01720 483.27322
|
|
1645.0000 -105.77593 -103.15399 2.62194 1.93607 -103.08702 478.44597
|
|
1650.0000 -106.11278 -103.25031 2.86247 1.92068 -103.27600 478.80462
|
|
1655.0000 -105.60815 -102.98034 2.62781 1.91698 -103.32137 451.75330
|
|
1660.0000 -105.06897 -102.34810 2.72088 1.96062 -102.78570 482.66127
|
|
1665.0000 -105.58257 -102.39227 3.19030 1.97643 -102.59167 498.41445
|
|
1670.0000 -105.72952 -102.40107 3.32845 1.98198 -102.52356 524.07446
|
|
1675.0000 -105.32212 -102.56206 2.76006 1.98782 -102.45186 525.74765
|
|
1680.0000 -105.55916 -102.72341 2.83574 1.96837 -102.69058 499.03488
|
|
1685.0000 -105.66421 -102.79204 2.87217 1.97218 -102.64389 503.24344
|
|
1690.0000 -105.85052 -102.91129 2.93923 1.93175 -103.14009 489.13969
|
|
1695.0000 -106.02234 -103.13162 2.89073 1.94167 -103.01834 513.87146
|
|
1700.0000 -105.53850 -102.81951 2.71899 1.96937 -102.67829 512.31484
|
|
1705.0000 -105.64961 -103.25007 2.39954 1.92174 -103.26298 470.97670
|
|
1710.0000 -105.80694 -103.44945 2.35748 1.91745 -103.31561 460.53752
|
|
1715.0000 -105.63809 -102.78113 2.85695 1.94186 -103.01595 490.20421
|
|
1720.0000 -105.01620 -102.34199 2.67421 1.98445 -102.49325 520.63110
|
|
1725.0000 -104.83679 -101.84048 2.99631 2.02059 -102.04966 569.74050
|
|
1730.0000 -106.13279 -103.91155 2.22124 1.96255 -102.76208 521.77955
|
|
1735.0000 -106.50288 -103.69217 2.81071 1.84597 -104.19290 407.26329
|
|
1740.0000 -106.37056 -104.26971 2.10085 1.85971 -104.02435 432.07861
|
|
1745.0000 -105.87744 -103.77234 2.10510 1.82515 -104.44853 373.33333
|
|
1750.0000 -106.69607 -104.00396 2.69211 1.87798 -103.80008 433.18138
|
|
MELTING PROCESS: loop number 8 T-loop= 530.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 530.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.65863 -0.86920 3.20250
|
|
force_rgl> df(natom) -0.51849 -0.42900 1.17143
|
|
1755.0000 -106.30922 -104.31513 1.99410 1.86875 -103.91339 432.07241
|
|
1760.0000 -106.42690 -104.03216 2.39474 1.85380 -104.09681 420.32543
|
|
1765.0000 -106.02066 -103.34827 2.67239 1.87575 -103.82738 403.25675
|
|
1770.0000 -105.57470 -102.84111 2.73358 1.95902 -102.80536 519.12048
|
|
1775.0000 -105.92510 -102.98463 2.94047 1.93037 -103.15705 493.29484
|
|
1780.0000 -105.30324 -102.93661 2.36663 1.94818 -102.93842 495.55973
|
|
1785.0000 -105.76861 -103.00259 2.76602 1.95411 -102.86565 493.30750
|
|
1790.0000 -105.36959 -102.39763 2.97196 1.98050 -102.54175 539.64159
|
|
1795.0000 -106.44296 -103.57642 2.86654 1.94434 -102.98562 491.54108
|
|
1800.0000 -105.92848 -103.06841 2.86007 1.88538 -103.70927 431.85992
|
|
1805.0000 -105.74403 -103.39584 2.34819 1.94086 -103.02831 492.73446
|
|
1810.0000 -105.44847 -102.96116 2.48730 1.95576 -102.84541 498.52572
|
|
1815.0000 -105.03072 -102.63730 2.39343 1.93974 -103.04202 471.47383
|
|
1820.0000 -105.65913 -103.20914 2.44999 1.95178 -102.89429 501.26197
|
|
1825.0000 -105.42901 -103.10170 2.32731 1.93958 -103.04401 493.36208
|
|
1830.0000 -104.55030 -101.79493 2.75538 1.99906 -102.31392 531.50342
|
|
1835.0000 -104.43644 -101.56561 2.87084 2.07692 -101.35826 584.43079
|
|
1840.0000 -104.81098 -101.59575 3.21524 2.08571 -101.25044 601.12121
|
|
1845.0000 -105.69622 -101.84937 3.84684 2.04201 -101.78675 593.15249
|
|
1850.0000 -105.27106 -101.99928 3.27178 2.01274 -102.14606 544.93565
|
|
1855.0000 -106.14227 -102.69336 3.44891 1.98362 -102.50349 532.84471
|
|
1860.0000 -105.34692 -102.63878 2.70814 1.99288 -102.38979 538.50036
|
|
1865.0000 -105.56414 -101.94187 3.62227 1.98415 -102.49691 515.49930
|
|
1870.0000 -105.81966 -102.65722 3.16244 2.01940 -102.06428 546.19494
|
|
1875.0000 -104.98741 -101.92950 3.05791 2.01790 -102.08265 543.85005
|
|
1880.0000 -104.94182 -102.12225 2.81957 2.01404 -102.13008 549.41738
|
|
1885.0000 -104.93972 -101.05069 3.88903 2.04600 -101.73784 572.51676
|
|
1890.0000 -105.99461 -103.05600 2.93862 1.99584 -102.35350 549.22731
|
|
1895.0000 -105.75564 -102.62784 3.12780 1.93072 -103.15268 500.83928
|
|
1900.0000 -105.26664 -102.56517 2.70146 1.96101 -102.78097 531.69896
|
|
1905.0000 -106.07724 -103.01550 3.06174 1.94655 -102.95845 515.71231
|
|
1910.0000 -105.44388 -102.74439 2.69949 1.94958 -102.92121 521.13042
|
|
1915.0000 -105.15824 -101.93068 3.22756 1.97598 -102.59718 515.41441
|
|
1920.0000 -104.63134 -101.37746 3.25388 2.04638 -101.73314 568.76216
|
|
1925.0000 -104.57984 -101.05178 3.52806 2.09414 -101.14692 611.08648
|
|
1930.0000 -104.83564 -101.66640 3.16924 2.06859 -101.46057 607.58637
|
|
1935.0000 -105.30682 -102.20908 3.09774 2.01941 -102.06421 531.77774
|
|
1940.0000 -105.24110 -102.56807 2.67303 2.00047 -102.29666 518.11899
|
|
1945.0000 -104.97592 -101.83099 3.14492 2.00491 -102.24219 512.88636
|
|
1950.0000 -104.39773 -100.96548 3.43226 2.07358 -101.39935 588.06100
|
|
1955.0000 -105.32587 -102.14644 3.17944 2.10246 -101.04488 636.34838
|
|
1960.0000 -105.48315 -102.23380 3.24936 2.01698 -102.09396 569.12928
|
|
1965.0000 -105.79263 -103.08279 2.70984 1.95214 -102.88979 507.77665
|
|
1970.0000 -105.70068 -103.13174 2.56894 1.95939 -102.80085 504.56564
|
|
1975.0000 -105.23440 -102.44994 2.78446 1.95861 -102.81042 515.69239
|
|
1980.0000 -105.04008 -102.07554 2.96454 1.98750 -102.45581 544.27583
|
|
1985.0000 -104.88457 -101.67929 3.20528 1.99811 -102.32559 561.67031
|
|
1990.0000 -104.70343 -101.95789 2.74554 2.04762 -101.71790 576.20401
|
|
1995.0000 -104.78133 -102.29603 2.48530 1.99452 -102.36965 519.52756
|
|
2000.0000 -105.13496 -102.72465 2.41031 1.96318 -102.75427 498.05237
|
|
MELTING PROCESS: loop number 9 T-loop= 555.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 555.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.74213 0.53262 2.89779
|
|
force_rgl> df(natom) -1.02276 -0.26705 -1.34286
|
|
2005.0000 -106.43922 -103.62122 2.81800 1.93271 -103.12833 484.12775
|
|
2010.0000 -105.43665 -103.30198 2.13466 1.91701 -103.32095 466.61028
|
|
2015.0000 -106.87228 -102.95235 3.91993 1.93322 -103.12210 511.15753
|
|
2020.0000 -105.81004 -103.06214 2.74789 1.96088 -102.78257 532.35871
|
|
2025.0000 -106.06516 -103.26146 2.80370 1.95220 -102.88913 525.12845
|
|
2030.0000 -105.77252 -102.66693 3.10558 1.96673 -102.71070 518.20734
|
|
2035.0000 -105.15553 -101.93061 3.22492 2.02449 -102.00184 588.69127
|
|
2040.0000 -105.59557 -102.43548 3.16009 1.97056 -102.66379 526.00285
|
|
2045.0000 -105.17322 -102.36490 2.80832 2.02993 -101.93505 567.24133
|
|
2050.0000 -104.80172 -101.73206 3.06966 2.05314 -101.65023 583.31922
|
|
2055.0000 -104.96479 -102.04967 2.91512 2.05535 -101.62303 580.66108
|
|
2060.0000 -104.87939 -102.47988 2.39951 1.99641 -102.34646 540.57413
|
|
2065.0000 -104.56821 -101.58174 2.98647 2.04862 -101.70571 567.77928
|
|
2070.0000 -104.73522 -101.80169 2.93353 2.06129 -101.55009 579.47661
|
|
2075.0000 -104.36222 -101.56718 2.79504 2.04393 -101.76317 551.04352
|
|
2080.0000 -104.77249 -101.53940 3.23309 2.06606 -101.49161 596.32392
|
|
2085.0000 -104.75032 -101.85095 2.89937 2.02772 -101.96212 560.40627
|
|
2090.0000 -105.74854 -102.39902 3.34951 2.02217 -102.03025 544.23095
|
|
2095.0000 -105.50963 -102.73559 2.77404 1.96161 -102.77364 485.81744
|
|
2100.0000 -105.13265 -101.38511 3.74754 2.00642 -102.22358 534.72583
|
|
2105.0000 -103.84174 -100.61625 3.22548 2.10064 -101.06722 642.61104
|
|
2110.0000 -104.07041 -101.03023 3.04019 2.10512 -101.01214 649.95751
|
|
2115.0000 -105.06561 -101.99171 3.07391 2.06973 -101.44651 613.85846
|
|
2120.0000 -105.48728 -102.71025 2.77703 2.01461 -102.12313 559.83078
|
|
2125.0000 -105.71922 -102.71894 3.00029 1.98206 -102.52258 546.54258
|
|
2130.0000 -105.52257 -102.64865 2.87392 1.96106 -102.78029 540.81908
|
|
2135.0000 -104.98613 -101.72594 3.26019 2.01736 -102.08931 548.30675
|
|
2140.0000 -104.83866 -101.42514 3.41352 2.05737 -101.59830 575.00279
|
|
2145.0000 -104.49743 -101.38706 3.11037 2.10105 -101.06216 617.79294
|
|
2150.0000 -104.67132 -101.68444 2.98688 2.06280 -101.53162 575.77927
|
|
2155.0000 -103.69878 -100.51065 3.18813 2.07263 -101.41093 579.54385
|
|
2160.0000 -104.72333 -101.38159 3.34175 2.09105 -101.18488 623.78137
|
|
2165.0000 -104.83301 -101.62270 3.21032 2.04562 -101.74245 610.15155
|
|
2170.0000 -105.18828 -101.49850 3.68978 2.06782 -101.46995 606.47446
|
|
2175.0000 -104.73921 -101.54263 3.19658 2.05579 -101.61770 578.37083
|
|
2180.0000 -105.30668 -102.24775 3.05893 2.05671 -101.60642 594.80841
|
|
2185.0000 -104.76975 -101.54108 3.22867 2.01923 -102.06639 575.20235
|
|
2190.0000 -104.22983 -101.46077 2.76906 2.06682 -101.48232 565.92550
|
|
2195.0000 -104.34871 -101.46170 2.88701 2.03197 -101.91001 541.37841
|
|
2200.0000 -105.09608 -102.17699 2.91908 2.04106 -101.79838 544.84780
|
|
2205.0000 -104.89762 -101.80578 3.09184 2.02099 -102.04477 544.05631
|
|
2210.0000 -105.35244 -101.89894 3.45350 2.05529 -101.62379 613.33874
|
|
2215.0000 -105.58958 -102.59249 2.99709 2.01617 -102.10389 568.08089
|
|
2220.0000 -105.37771 -102.38568 2.99202 1.98823 -102.44683 543.35240
|
|
2225.0000 -105.20467 -102.32946 2.87522 1.98431 -102.49500 551.07472
|
|
2230.0000 -105.49491 -102.49430 3.00061 1.97169 -102.64993 524.11703
|
|
2235.0000 -105.66472 -103.18789 2.47682 1.98606 -102.47347 524.97302
|
|
2240.0000 -105.67178 -103.15595 2.51583 1.95353 -102.87277 517.84765
|
|
2245.0000 -105.39851 -102.21938 3.17913 1.98730 -102.45823 526.86574
|
|
2250.0000 -105.48922 -102.38188 3.10734 1.98172 -102.52681 529.17804
|
|
MELTING PROCESS: loop number 10 T-loop= 580.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 580.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.08335 1.33401 0.01929
|
|
force_rgl> df(natom) -0.27489 0.04593 -1.94858
|
|
2255.0000 -105.80543 -102.89422 2.91121 1.97564 -102.60134 541.98545
|
|
2260.0000 -104.80978 -102.57794 2.23184 1.98806 -102.44894 517.51511
|
|
2265.0000 -105.10301 -102.43856 2.66445 1.98918 -102.43518 522.83505
|
|
2270.0000 -105.56066 -102.44070 3.11996 1.98634 -102.47006 519.88845
|
|
2275.0000 -105.18126 -102.17639 3.00487 2.01139 -102.16257 537.42176
|
|
2280.0000 -104.91572 -101.60217 3.31354 2.03008 -101.93323 572.35084
|
|
2285.0000 -104.59167 -101.19117 3.40050 2.04437 -101.75781 585.13579
|
|
2290.0000 -104.19695 -100.53787 3.65908 2.10214 -101.04875 614.43149
|
|
2295.0000 -104.34577 -102.10253 2.24323 2.06600 -101.49232 608.93885
|
|
2300.0000 -105.32594 -102.96370 2.36223 2.00827 -102.20085 548.87350
|
|
2305.0000 -105.28557 -101.99954 3.28603 1.95335 -102.87502 480.61060
|
|
2310.0000 -105.52920 -102.34039 3.18881 2.01334 -102.13871 553.32665
|
|
2315.0000 -103.91994 -100.14218 3.77776 2.10694 -100.98990 644.78972
|
|
2320.0000 -104.38132 -100.09951 4.28181 2.15839 -100.35837 666.76390
|
|
2325.0000 -103.87703 -99.56510 4.31193 2.16372 -100.29289 703.95091
|
|
2330.0000 -104.61950 -100.77392 3.84558 2.14796 -100.48635 690.11930
|
|
2335.0000 -105.38474 -102.59531 2.78943 2.03115 -101.92011 553.26961
|
|
2340.0000 -105.23650 -102.11923 3.11727 1.99273 -102.39161 561.01445
|
|
2345.0000 -104.74920 -101.88887 2.86033 2.05920 -101.57580 616.79924
|
|
2350.0000 -104.72671 -101.35055 3.37617 1.99625 -102.34844 537.82120
|
|
2355.0000 -105.73147 -102.73114 3.00033 1.99738 -102.33461 530.54623
|
|
2360.0000 -105.35616 -102.45448 2.90168 1.98702 -102.46175 535.20603
|
|
2365.0000 -104.97416 -101.26924 3.70492 2.05856 -101.58360 575.61722
|
|
2370.0000 -105.63154 -102.61862 3.01292 2.03685 -101.85008 575.93770
|
|
2375.0000 -104.55492 -101.28760 3.26732 2.01490 -102.11956 567.40846
|
|
2380.0000 -105.09559 -101.42760 3.66799 2.05037 -101.68416 593.00497
|
|
2385.0000 -105.15971 -102.07029 3.08942 2.07163 -101.42328 613.69386
|
|
2390.0000 -104.69703 -101.41077 3.28626 2.03894 -101.82444 577.25839
|
|
2395.0000 -105.27889 -102.13212 3.14677 2.03150 -101.91582 575.42287
|
|
2400.0000 -104.95812 -101.83404 3.12408 2.01025 -102.17658 549.27258
|
|
2405.0000 -105.43314 -102.19098 3.24216 2.00039 -102.29764 509.98544
|
|
2410.0000 -105.40759 -101.73595 3.67164 2.01726 -102.09057 545.50954
|
|
2415.0000 -104.63200 -101.44913 3.18287 2.01631 -102.10218 554.79315
|
|
2420.0000 -104.93283 -101.15767 3.77515 2.08843 -101.21709 602.22588
|
|
2425.0000 -104.12655 -101.27604 2.85051 2.07775 -101.34811 612.26468
|
|
2430.0000 -105.02529 -102.18231 2.84298 2.02495 -101.99618 551.86771
|
|
2435.0000 -105.56685 -102.68838 2.87847 1.96817 -102.69308 502.70541
|
|
2440.0000 -104.45761 -101.14181 3.31580 2.03621 -101.85795 572.55456
|
|
2445.0000 -104.32639 -101.77059 2.55580 2.12550 -100.76206 634.68355
|
|
2450.0000 -104.85322 -101.45392 3.39930 2.05689 -101.60419 572.92616
|
|
2455.0000 -104.35137 -101.40115 2.95022 2.07766 -101.34916 614.38514
|
|
2460.0000 -104.82978 -101.65584 3.17394 2.05612 -101.61354 582.47985
|
|
2465.0000 -104.88755 -102.16555 2.72199 2.06334 -101.52498 585.78137
|
|
2470.0000 -105.70398 -101.50911 4.19486 2.00441 -102.24833 549.82706
|
|
2475.0000 -105.67897 -102.01351 3.66546 2.06498 -101.50491 608.44653
|
|
2480.0000 -105.06933 -102.40890 2.66043 1.98660 -102.46686 522.57978
|
|
2485.0000 -105.08674 -102.23715 2.84958 2.03438 -101.88049 539.46529
|
|
2490.0000 -105.00949 -102.25930 2.75019 1.97819 -102.57013 529.42437
|
|
2495.0000 -105.17103 -102.14192 3.02912 1.97424 -102.61860 530.39867
|
|
2500.0000 -104.64506 -102.29949 2.34558 1.99225 -102.39753 547.93945
|
|
MELTING PROCESS: loop number 11 T-loop= 605.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 605.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.98204 1.73787 -0.57626
|
|
force_rgl> df(natom) 2.18523 0.65544 3.35236
|
|
2505.0000 -104.53155 -100.57430 3.95725 2.05750 -101.59669 605.76170
|
|
2510.0000 -105.14227 -101.53121 3.61106 2.06794 -101.46858 599.96305
|
|
2515.0000 -104.61699 -101.07440 3.54259 2.09929 -101.08373 610.56069
|
|
2520.0000 -104.51267 -101.31533 3.19734 2.13053 -100.70035 639.04482
|
|
2525.0000 -104.15123 -101.04893 3.10230 2.11552 -100.88453 624.51145
|
|
2530.0000 -104.96996 -101.86123 3.10873 2.05234 -101.65995 570.85947
|
|
2535.0000 -104.84995 -101.50309 3.34686 2.03408 -101.88409 558.33215
|
|
2540.0000 -104.10942 -101.01110 3.09831 2.06409 -101.51572 577.78867
|
|
2545.0000 -103.79201 -100.48450 3.30751 2.13575 -100.63627 653.54170
|
|
2550.0000 -104.25877 -101.33216 2.92661 2.10293 -101.03911 635.74556
|
|
2555.0000 -104.19805 -101.21149 2.98656 2.06581 -101.49472 602.50291
|
|
2560.0000 -104.37116 -101.31890 3.05226 2.06232 -101.53755 561.94681
|
|
2565.0000 -104.76203 -101.76802 2.99401 2.06379 -101.51946 585.61824
|
|
2570.0000 -105.78720 -101.48217 4.30503 2.03545 -101.86732 577.62915
|
|
2575.0000 -104.91949 -101.79423 3.12526 2.02369 -102.01160 597.79552
|
|
2580.0000 -105.00449 -101.23425 3.77025 2.05063 -101.68093 622.90440
|
|
2585.0000 -104.29459 -101.16641 3.12818 2.11755 -100.85962 646.66337
|
|
2590.0000 -105.01460 -101.77548 3.23913 2.07954 -101.32620 621.01489
|
|
2595.0000 -104.03698 -100.52125 3.51574 2.05856 -101.58369 582.44388
|
|
2600.0000 -103.89674 -100.07293 3.82381 2.14607 -100.50958 654.09852
|
|
2605.0000 -104.69616 -101.17504 3.52112 2.15413 -100.41066 673.12193
|
|
2610.0000 -104.24134 -100.83567 3.40567 2.09137 -101.18093 595.32268
|
|
2615.0000 -104.25556 -100.83242 3.42314 2.13826 -100.60548 653.09382
|
|
2620.0000 -105.08853 -101.89807 3.19046 2.08569 -101.25061 624.36965
|
|
2625.0000 -104.66064 -100.77936 3.88128 2.08679 -101.23713 612.71897
|
|
2630.0000 -104.82782 -101.10029 3.72753 2.10190 -101.05171 654.36871
|
|
2635.0000 -105.52349 -101.30170 4.22180 2.07740 -101.35238 627.95247
|
|
2640.0000 -104.19702 -101.19075 3.00627 2.06792 -101.46878 610.90799
|
|
2645.0000 -104.87917 -101.12378 3.75539 2.14014 -100.58230 667.24882
|
|
2650.0000 -105.01838 -101.80258 3.21580 2.06657 -101.48536 600.08314
|
|
2655.0000 -105.99969 -102.71950 3.28019 1.99062 -102.41758 537.61979
|
|
2660.0000 -105.23725 -102.12866 3.10860 1.94680 -102.95536 501.51495
|
|
2665.0000 -105.05922 -101.60505 3.45417 2.03842 -101.83079 600.04543
|
|
2670.0000 -104.31153 -101.07516 3.23636 2.09111 -101.18414 609.13632
|
|
2675.0000 -104.43147 -100.58035 3.85111 2.15260 -100.42940 686.71757
|
|
2680.0000 -104.15184 -100.09451 4.05733 2.14278 -100.54991 661.65364
|
|
2685.0000 -103.60712 -100.24803 3.35909 2.17478 -100.15715 660.75185
|
|
2690.0000 -104.00882 -100.29761 3.71121 2.15179 -100.43941 674.79909
|
|
2695.0000 -104.91684 -101.09624 3.82060 2.10390 -101.02715 627.26001
|
|
2700.0000 -104.32389 -101.71522 2.60867 2.06525 -101.50157 611.10093
|
|
2705.0000 -104.47470 -101.10304 3.37166 2.11860 -100.84678 619.67642
|
|
2710.0000 -105.05791 -101.62445 3.43347 2.04768 -101.71723 581.28392
|
|
2715.0000 -105.12034 -102.18212 2.93822 2.02092 -102.04568 573.76674
|
|
2720.0000 -104.82161 -101.67207 3.14954 2.06419 -101.51453 593.74752
|
|
2725.0000 -104.44286 -101.01312 3.42974 2.05371 -101.64324 581.13988
|
|
2730.0000 -104.66877 -101.12535 3.54342 2.11164 -100.93221 621.53031
|
|
2735.0000 -104.65628 -101.34614 3.31015 2.09275 -101.16402 593.69988
|
|
2740.0000 -105.11825 -101.84900 3.26925 2.05292 -101.65282 593.28707
|
|
2745.0000 -104.77669 -101.49268 3.28401 2.04010 -101.81020 569.46937
|
|
2750.0000 -105.10598 -102.21058 2.89540 2.04630 -101.73410 597.18005
|
|
MELTING PROCESS: loop number 12 T-loop= 630.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 630.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.94830 -0.69358 0.09765
|
|
force_rgl> df(natom) 1.14857 0.82360 0.87044
|
|
2755.0000 -104.66770 -101.04926 3.61843 2.02336 -102.01571 604.38155
|
|
2760.0000 -104.78456 -101.29847 3.48609 2.09675 -101.11486 621.61834
|
|
2765.0000 -104.50386 -101.52629 2.97756 2.04807 -101.71241 558.72677
|
|
2770.0000 -104.86795 -101.67918 3.18878 2.06024 -101.56297 596.17049
|
|
2775.0000 -105.09783 -101.67445 3.42338 2.07179 -101.42133 606.25361
|
|
2780.0000 -105.11404 -102.36225 2.75180 2.05794 -101.59121 588.46855
|
|
2785.0000 -105.54380 -102.23615 3.30766 2.01623 -102.10322 546.80424
|
|
2790.0000 -105.59602 -101.73953 3.85649 2.00487 -102.24269 551.38066
|
|
2795.0000 -104.39554 -101.54923 2.84631 2.05054 -101.68203 589.35787
|
|
2800.0000 -104.33614 -100.92208 3.41406 2.11534 -100.88675 650.25989
|
|
2805.0000 -103.76341 -100.29146 3.47195 2.21024 -99.72202 695.61453
|
|
2810.0000 -103.17993 -100.31257 2.86735 2.14269 -100.55103 662.60224
|
|
2815.0000 -103.81698 -100.57021 3.24676 2.15939 -100.34605 661.71025
|
|
2820.0000 -104.21392 -100.80066 3.41326 2.13347 -100.66421 636.04493
|
|
2825.0000 -104.95267 -100.85784 4.09483 2.11765 -100.85841 642.31004
|
|
2830.0000 -104.33048 -101.26519 3.06530 2.10065 -101.06706 631.41756
|
|
2835.0000 -104.19583 -100.80901 3.38682 2.11688 -100.86782 643.78117
|
|
2840.0000 -103.45046 -99.89518 3.55528 2.17203 -100.19100 683.57853
|
|
2845.0000 -104.14738 -100.56856 3.57882 2.12565 -100.76021 629.63944
|
|
2850.0000 -104.30782 -100.14102 4.16680 2.15671 -100.37903 657.19630
|
|
2855.0000 -105.18073 -100.33334 4.84740 2.18668 -100.01113 713.40885
|
|
2860.0000 -104.23960 -99.77922 4.46038 2.18109 -100.07974 694.88942
|
|
2865.0000 -104.10995 -100.72166 3.38830 2.13911 -100.59500 637.81172
|
|
2870.0000 -105.00029 -101.40599 3.59430 2.12350 -100.78665 625.39927
|
|
2875.0000 -105.58186 -102.16253 3.41933 2.01968 -102.06081 537.02891
|
|
2880.0000 -104.17219 -100.43373 3.73846 2.06081 -101.55603 607.36581
|
|
2885.0000 -103.95445 -100.45044 3.50401 2.13570 -100.63680 634.77389
|
|
2890.0000 -104.50645 -101.24772 3.25873 2.12372 -100.78393 655.34349
|
|
2895.0000 -104.51437 -100.84788 3.66649 2.07006 -101.44256 598.20182
|
|
2900.0000 -104.29191 -101.17230 3.11961 2.13364 -100.66212 653.44749
|
|
2905.0000 -104.94009 -101.19759 3.74250 2.07980 -101.32298 603.42525
|
|
2910.0000 -105.29916 -101.45727 3.84189 2.09117 -101.18336 626.26620
|
|
2915.0000 -104.85679 -101.55354 3.30326 2.06524 -101.50167 588.25352
|
|
2920.0000 -104.74318 -101.35697 3.38621 2.07063 -101.43550 612.04320
|
|
2925.0000 -105.34699 -101.67679 3.67019 2.05532 -101.62340 578.89783
|
|
2930.0000 -104.00196 -100.29703 3.70493 2.09459 -101.14140 617.43871
|
|
2935.0000 -103.93178 -99.87575 4.05603 2.14822 -100.48313 648.25168
|
|
2940.0000 -103.21698 -99.54513 3.67185 2.18430 -100.04036 649.48757
|
|
2945.0000 -105.57256 -102.59754 2.97502 2.11746 -100.86076 595.26686
|
|
2950.0000 -104.80761 -101.54418 3.26343 2.03598 -101.86080 554.15645
|
|
2955.0000 -104.78117 -101.41324 3.36793 2.06505 -101.50402 595.93091
|
|
2960.0000 -104.49382 -101.14962 3.34420 2.08049 -101.31451 601.32254
|
|
2965.0000 -103.83084 -100.77188 3.05895 2.12271 -100.79624 662.31066
|
|
2970.0000 -105.12896 -100.88252 4.24644 2.12134 -100.81311 653.96617
|
|
2975.0000 -105.18637 -102.18090 3.00547 2.04833 -101.70923 577.77640
|
|
2980.0000 -104.52778 -101.26978 3.25800 2.05820 -101.58810 586.40759
|
|
2985.0000 -104.87332 -101.30824 3.56507 2.11185 -100.92957 635.58028
|
|
2990.0000 -104.53983 -101.48586 3.05397 2.10294 -101.03894 610.55771
|
|
2995.0000 -105.07326 -101.58834 3.48492 2.05061 -101.68123 598.05285
|
|
3000.0000 -104.74701 -101.69853 3.04847 2.02453 -102.00130 567.14101
|
|
MELTING PROCESS: loop number 13 T-loop= 655.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 655.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.46357 1.55534 -0.02197
|
|
force_rgl> df(natom) -2.10374 0.59691 0.94475
|
|
3005.0000 -104.52082 -100.55164 3.96917 2.11052 -100.94588 630.07614
|
|
3010.0000 -103.30969 -99.37928 3.93041 2.15866 -100.35504 662.23866
|
|
3015.0000 -103.41152 -99.89380 3.51772 2.20382 -99.80078 725.63178
|
|
3020.0000 -105.00338 -101.51936 3.48403 2.14116 -100.56983 645.33919
|
|
3025.0000 -104.89604 -101.86758 3.02846 2.02526 -101.99242 549.72486
|
|
3030.0000 -104.52865 -100.44070 4.08794 2.06833 -101.46371 571.05253
|
|
3035.0000 -104.23626 -100.55264 3.68363 2.14736 -100.49379 675.71428
|
|
3040.0000 -103.56529 -99.76333 3.80196 2.15770 -100.36682 638.10229
|
|
3045.0000 -104.31301 -100.97040 3.34261 2.16924 -100.22516 664.87226
|
|
3050.0000 -103.70237 -100.28080 3.42157 2.09488 -101.13788 594.81578
|
|
3055.0000 -104.26676 -100.05770 4.20907 2.18262 -100.06094 694.80506
|
|
3060.0000 -104.53550 -101.41003 3.12547 2.13713 -100.61926 685.98926
|
|
3065.0000 -103.82936 -100.19018 3.63918 2.11710 -100.86511 658.74084
|
|
3070.0000 -104.86485 -101.34770 3.51714 2.08045 -101.31497 600.00531
|
|
3075.0000 -104.41978 -101.24861 3.17118 2.09427 -101.14535 592.97775
|
|
3080.0000 -103.78580 -99.60611 4.17969 2.14917 -100.47149 636.80171
|
|
3085.0000 -103.38136 -100.04380 3.33756 2.17058 -100.20874 681.33941
|
|
3090.0000 -104.41726 -100.47478 3.94248 2.16546 -100.27164 651.23325
|
|
3095.0000 -104.76873 -101.03754 3.73118 2.14319 -100.54486 686.53587
|
|
3100.0000 -104.22480 -100.61471 3.61009 2.11402 -100.90292 653.41813
|
|
3105.0000 -103.40778 -100.73866 2.66912 2.14174 -100.56278 652.94922
|
|
3110.0000 -104.33317 -100.07662 4.25656 2.17248 -100.18537 704.10732
|
|
3115.0000 -104.42540 -100.54853 3.87687 2.15426 -100.40901 675.12359
|
|
3120.0000 -104.46302 -100.16198 4.30104 2.18312 -100.05480 685.12649
|
|
3125.0000 -103.46126 -99.23973 4.22153 2.17436 -100.16233 718.48461
|
|
3130.0000 -105.13185 -100.92907 4.20277 2.18658 -100.01235 717.84795
|
|
3135.0000 -103.91418 -100.22877 3.68541 2.15151 -100.44276 649.76398
|
|
3140.0000 -104.37250 -101.10780 3.26471 2.08805 -101.22175 594.44007
|
|
3145.0000 -104.68795 -100.81396 3.87399 2.13914 -100.59459 657.39027
|
|
3150.0000 -103.85938 -100.00050 3.85888 2.20509 -99.78523 708.80844
|
|
3155.0000 -103.92743 -100.98156 2.94587 2.16192 -100.31499 666.72725
|
|
3160.0000 -104.45613 -101.15859 3.29754 2.11206 -100.92697 637.25992
|
|
3165.0000 -103.58573 -99.52956 4.05616 2.16169 -100.31781 665.29453
|
|
3170.0000 -104.63200 -100.26104 4.37096 2.21160 -99.70521 716.34009
|
|
3175.0000 -104.52734 -100.81649 3.71085 2.14647 -100.50468 669.65721
|
|
3180.0000 -103.60754 -99.24350 4.36404 2.21051 -99.71865 682.99471
|
|
3185.0000 -103.42475 -100.00524 3.41952 2.23962 -99.36130 739.96134
|
|
3190.0000 -104.86865 -101.70497 3.16369 2.11516 -100.88893 635.68762
|
|
3195.0000 -104.54071 -100.79808 3.74263 2.09651 -101.11788 602.21481
|
|
3200.0000 -103.27422 -99.93458 3.33964 2.17492 -100.15543 656.25021
|
|
3205.0000 -104.17111 -100.69885 3.47226 2.14320 -100.54475 661.35767
|
|
3210.0000 -104.40192 -101.18911 3.21281 2.08328 -101.28030 640.15720
|
|
3215.0000 -105.16279 -101.21647 3.94632 2.09038 -101.19316 637.34310
|
|
3220.0000 -104.75875 -101.34360 3.41515 2.10329 -101.03463 647.22446
|
|
3225.0000 -103.40591 -100.57825 2.82767 2.10122 -101.06007 618.05596
|
|
3230.0000 -103.45019 -99.36124 4.08895 2.20820 -99.74706 675.28428
|
|
3235.0000 -104.54553 -100.11379 4.43174 2.22133 -99.58587 725.28517
|
|
3240.0000 -103.45811 -99.00019 4.45792 2.20646 -99.76838 703.19059
|
|
3245.0000 -103.11944 -98.97044 4.14900 2.26281 -99.07674 733.63401
|
|
3250.0000 -103.17395 -99.21494 3.95902 2.24801 -99.25841 749.03488
|
|
MELTING PROCESS: loop number 14 T-loop= 680.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 680.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.61173 5.55157 0.64279
|
|
force_rgl> df(natom) 0.44032 -2.65360 -2.02489
|
|
3255.0000 -104.08636 -100.42651 3.65985 2.17467 -100.15852 695.70587
|
|
3260.0000 -103.36082 -99.96408 3.39674 2.18654 -100.01283 689.77254
|
|
3265.0000 -104.24913 -100.84755 3.40158 2.15369 -100.41608 676.48653
|
|
3270.0000 -104.05234 -100.48416 3.56818 2.12764 -100.73579 660.99781
|
|
3275.0000 -103.73278 -99.66939 4.06339 2.17852 -100.11135 676.78390
|
|
3280.0000 -104.62466 -100.55836 4.06630 2.15218 -100.43453 682.02463
|
|
3285.0000 -104.74173 -100.81438 3.92734 2.09000 -101.19774 621.66962
|
|
3290.0000 -104.91722 -101.22100 3.69622 2.07976 -101.32342 614.54568
|
|
3295.0000 -104.12152 -100.79290 3.32862 2.07144 -101.42552 633.64923
|
|
3300.0000 -103.92794 -100.79254 3.13540 2.16449 -100.28352 705.11497
|
|
3305.0000 -104.26132 -99.81616 4.44516 2.17177 -100.19413 701.24036
|
|
3310.0000 -103.07167 -100.02949 3.04218 2.18325 -100.05319 688.83860
|
|
3315.0000 -104.29096 -100.86844 3.42252 2.15300 -100.42452 653.24224
|
|
3320.0000 -103.96010 -99.69559 4.26451 2.15018 -100.45917 644.45182
|
|
3325.0000 -104.94337 -101.56341 3.37996 2.13656 -100.62633 654.17566
|
|
3330.0000 -104.30219 -100.64900 3.65319 2.08611 -101.24555 612.55616
|
|
3335.0000 -104.44452 -101.18210 3.26242 2.12290 -100.79394 665.62386
|
|
3340.0000 -104.23668 -100.46413 3.77256 2.13439 -100.65288 625.34799
|
|
3345.0000 -104.58303 -100.22891 4.35412 2.15811 -100.36180 669.90798
|
|
3350.0000 -104.05671 -100.01402 4.04269 2.19847 -99.86645 750.70947
|
|
3355.0000 -104.95702 -100.70604 4.25098 2.16007 -100.33769 697.31851
|
|
3360.0000 -104.70298 -100.06837 4.63461 2.13805 -100.60802 679.83308
|
|
3365.0000 -103.88305 -100.13728 3.74576 2.15918 -100.34872 662.86100
|
|
3370.0000 -103.67684 -99.15374 4.52310 2.18898 -99.98293 697.20952
|
|
3375.0000 -102.98001 -99.10708 3.87292 2.23685 -99.39535 717.82353
|
|
3380.0000 -103.59348 -99.50201 4.09147 2.26145 -99.09341 740.14048
|
|
3385.0000 -103.87139 -99.84168 4.02971 2.20040 -99.84272 707.64577
|
|
3390.0000 -103.69173 -99.87740 3.81432 2.21315 -99.68620 713.23201
|
|
3395.0000 -104.55623 -100.85399 3.70224 2.15788 -100.36460 664.08396
|
|
3400.0000 -103.38314 -99.97240 3.41075 2.16823 -100.23752 672.66994
|
|
3405.0000 -104.01282 -100.89264 3.12018 2.16794 -100.24120 661.29147
|
|
3410.0000 -103.59424 -100.34622 3.24802 2.12093 -100.81818 604.29513
|
|
3415.0000 -103.51556 -99.88431 3.63126 2.16860 -100.23300 677.99991
|
|
3420.0000 -102.87623 -98.96402 3.91221 2.23310 -99.44135 739.58812
|
|
3425.0000 -104.17550 -100.03209 4.14340 2.20904 -99.73671 714.22628
|
|
3430.0000 -102.63755 -98.79849 3.83906 2.20915 -99.73534 724.13701
|
|
3435.0000 -103.24879 -99.18083 4.06797 2.28852 -98.76115 707.05486
|
|
3440.0000 -103.77825 -99.59049 4.18776 2.20634 -99.76986 690.52366
|
|
3445.0000 -103.21827 -99.24182 3.97645 2.28524 -98.80137 761.11057
|
|
3450.0000 -104.08358 -99.93710 4.14648 2.20665 -99.76603 673.18758
|
|
3455.0000 -104.46392 -100.83137 3.63254 2.18841 -99.98987 666.98794
|
|
3460.0000 -105.23710 -101.52617 3.71093 2.11393 -100.90411 631.58233
|
|
3465.0000 -104.65337 -100.67331 3.98005 2.08257 -101.28894 596.19359
|
|
3470.0000 -105.36621 -100.57533 4.79088 2.12964 -100.71118 656.89672
|
|
3475.0000 -104.16065 -100.37240 3.78825 2.15115 -100.44720 678.79715
|
|
3480.0000 -103.75543 -99.63911 4.11631 2.19128 -99.95463 686.53221
|
|
3485.0000 -103.98721 -99.95800 4.02921 2.21511 -99.66224 733.74954
|
|
3490.0000 -102.92458 -98.69306 4.23152 2.23768 -99.38520 746.07355
|
|
3495.0000 -103.29504 -99.63388 3.66117 2.26432 -99.05825 751.54533
|
|
3500.0000 -104.00833 -99.89601 4.11232 2.19776 -99.87511 704.85840
|
|
MELTING PROCESS: loop number 15 T-loop= 705.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 705.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.62372 -0.99287 0.35862
|
|
force_rgl> df(natom) -2.03023 -2.77927 -0.71319
|
|
3505.0000 -103.74734 -99.99662 3.75073 2.19287 -99.93515 673.85449
|
|
3510.0000 -103.87375 -100.66188 3.21187 2.14606 -100.50971 649.56812
|
|
3515.0000 -103.70999 -99.39451 4.31548 2.19272 -99.93705 647.13809
|
|
3520.0000 -104.45684 -100.33860 4.11825 2.20141 -99.83039 695.67365
|
|
3525.0000 -103.76583 -99.13685 4.62898 2.22979 -99.48198 723.74677
|
|
3530.0000 -102.43247 -98.77116 3.66131 2.22499 -99.54098 688.19294
|
|
3535.0000 -103.00070 -99.18604 3.81466 2.24909 -99.24517 719.69943
|
|
3540.0000 -104.36826 -100.27795 4.09031 2.19210 -99.94456 662.71350
|
|
3545.0000 -103.46943 -99.98065 3.48878 2.19056 -99.96348 702.12318
|
|
3550.0000 -103.78797 -99.34348 4.44449 2.22582 -99.53068 701.50851
|
|
3555.0000 -103.62442 -99.54878 4.07563 2.25478 -99.17528 746.14015
|
|
3560.0000 -103.69267 -99.54155 4.15112 2.21877 -99.61728 725.59476
|
|
3565.0000 -103.57294 -99.33522 4.23772 2.19958 -99.85277 674.71932
|
|
3570.0000 -103.13613 -99.21848 3.91765 2.27217 -98.96188 741.00370
|
|
3575.0000 -102.89768 -99.31549 3.58220 2.23829 -99.37766 720.23780
|
|
3580.0000 -102.28906 -98.64146 3.64760 2.29137 -98.72616 757.05714
|
|
3585.0000 -103.15426 -99.11596 4.03829 2.26823 -99.01020 778.07695
|
|
3590.0000 -103.46523 -99.20385 4.26137 2.26662 -99.02997 746.82552
|
|
3595.0000 -103.10403 -100.14000 2.96404 2.22650 -99.52241 730.87676
|
|
3600.0000 -103.47925 -98.44304 5.03621 2.24732 -99.26682 702.24916
|
|
3605.0000 -102.46879 -99.28413 3.18466 2.30626 -98.54347 791.19398
|
|
3610.0000 -103.57538 -99.34975 4.22563 2.24177 -99.33493 738.89358
|
|
3615.0000 -104.40774 -101.34241 3.06533 2.17148 -100.19774 697.56281
|
|
3620.0000 -103.31496 -99.64657 3.66839 2.11382 -100.90542 661.62779
|
|
3625.0000 -103.05610 -98.60608 4.45002 2.25343 -99.19191 750.97962
|
|
3630.0000 -102.79680 -99.03040 3.76640 2.32597 -98.30146 800.27702
|
|
3635.0000 -103.26688 -99.60621 3.66067 2.22750 -99.51015 716.05052
|
|
3640.0000 -105.22154 -100.51227 4.70927 2.17732 -100.12603 692.64742
|
|
3645.0000 -104.26228 -100.27705 3.98523 2.15336 -100.42005 677.31202
|
|
3650.0000 -103.77893 -99.91459 3.86434 2.18404 -100.04354 689.73454
|
|
3655.0000 -103.67960 -99.19689 4.48271 2.21296 -99.68852 747.70737
|
|
3660.0000 -102.57186 -97.78847 4.78339 2.30488 -98.56033 768.20672
|
|
3665.0000 -104.02020 -100.19165 3.82856 2.22653 -99.52198 725.35200
|
|
3670.0000 -103.46624 -99.25303 4.21321 2.24108 -99.34340 729.08931
|
|
3675.0000 -103.14805 -99.76215 3.38590 2.22916 -99.48980 722.53708
|
|
3680.0000 -104.21306 -100.34734 3.86573 2.15505 -100.39933 623.80167
|
|
3685.0000 -102.95877 -99.11018 3.84860 2.22806 -99.50322 720.61863
|
|
3690.0000 -103.00931 -99.07889 3.93041 2.25690 -99.14926 714.67808
|
|
3695.0000 -103.31791 -99.20360 4.11431 2.23510 -99.41681 722.16102
|
|
3700.0000 -103.76881 -100.29245 3.47636 2.19540 -99.90415 696.33567
|
|
3705.0000 -103.70857 -100.11143 3.59714 2.12930 -100.71541 659.90281
|
|
3710.0000 -104.23373 -100.53418 3.69955 2.13602 -100.63296 653.82127
|
|
3715.0000 -103.49518 -100.08847 3.40670 2.14831 -100.48209 648.03635
|
|
3720.0000 -103.35823 -99.53563 3.82260 2.18182 -100.07084 665.59904
|
|
3725.0000 -104.35115 -100.16116 4.18999 2.20297 -99.81122 729.47192
|
|
3730.0000 -104.18125 -100.46761 3.71365 2.18559 -100.02448 724.43378
|
|
3735.0000 -104.76783 -101.00134 3.76649 2.15514 -100.39822 647.17130
|
|
3740.0000 -103.73277 -100.47161 3.26116 2.14111 -100.57050 671.72437
|
|
3745.0000 -104.23249 -100.73386 3.49863 2.12721 -100.74105 663.69539
|
|
3750.0000 -103.93673 -100.13619 3.80054 2.12882 -100.72135 647.14257
|
|
MELTING PROCESS: loop number 16 T-loop= 730.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 730.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.45288 -0.60351 1.41689
|
|
force_rgl> df(natom) -1.00650 1.20209 1.83133
|
|
3755.0000 -103.98316 -100.60173 3.38143 2.15060 -100.45396 671.58332
|
|
3760.0000 -103.55455 -100.45063 3.10392 2.18266 -100.06051 701.06166
|
|
3765.0000 -102.38355 -98.52245 3.86110 2.24312 -99.31841 692.13302
|
|
3770.0000 -102.25816 -98.61677 3.64139 2.30357 -98.57649 735.54271
|
|
3775.0000 -103.21024 -98.42801 4.78223 2.36822 -97.78299 836.04530
|
|
3780.0000 -102.74679 -98.80832 3.93848 2.36226 -97.85614 804.65125
|
|
3785.0000 -102.85192 -99.36214 3.48978 2.27199 -98.96406 740.08523
|
|
3790.0000 -102.71824 -98.27462 4.44362 2.28066 -98.85759 726.44658
|
|
3795.0000 -103.14313 -99.60555 3.53758 2.31703 -98.41126 778.20334
|
|
3800.0000 -103.77165 -99.69024 4.08142 2.19616 -99.89478 687.85246
|
|
3805.0000 -103.02223 -99.29829 3.72395 2.20620 -99.77160 700.93355
|
|
3810.0000 -103.83696 -100.06803 3.76893 2.21681 -99.64126 684.09585
|
|
3815.0000 -103.11945 -98.18565 4.93380 2.22701 -99.51610 719.58683
|
|
3820.0000 -103.12803 -98.46649 4.66155 2.30878 -98.51245 779.32082
|
|
3825.0000 -103.34229 -99.91327 3.42902 2.24334 -99.31564 711.64406
|
|
3830.0000 -104.70019 -100.48768 4.21251 2.16312 -100.30033 664.51399
|
|
3835.0000 -103.40825 -98.86353 4.54472 2.20919 -99.73482 747.80392
|
|
3840.0000 -104.18801 -99.72959 4.45843 2.26964 -98.99284 760.39033
|
|
3845.0000 -104.54425 -100.74230 3.80195 2.20376 -99.80155 714.04164
|
|
3850.0000 -103.94518 -100.54767 3.39750 2.12280 -100.79515 652.24770
|
|
3855.0000 -104.50718 -100.31756 4.18961 2.11285 -100.91729 621.83618
|
|
3860.0000 -104.21893 -100.01949 4.19944 2.21509 -99.66244 685.83868
|
|
3865.0000 -103.36972 -99.20771 4.16201 2.18867 -99.98668 684.79814
|
|
3870.0000 -104.53803 -100.43762 4.10041 2.20035 -99.84337 684.50734
|
|
3875.0000 -102.77736 -99.16225 3.61511 2.16196 -100.31451 671.95995
|
|
3880.0000 -103.49442 -99.33721 4.15721 2.27141 -98.97118 751.81118
|
|
3885.0000 -103.84975 -98.73852 5.11122 2.24892 -99.24726 760.74443
|
|
3890.0000 -103.41074 -99.08239 4.32835 2.29028 -98.73955 757.74166
|
|
3895.0000 -103.80334 -99.19326 4.61008 2.30796 -98.52257 778.17628
|
|
3900.0000 -103.01966 -98.93558 4.08408 2.23742 -99.38837 711.49850
|
|
3905.0000 -102.50269 -98.46236 4.04033 2.27647 -98.90910 769.19531
|
|
3910.0000 -102.18701 -97.78175 4.40527 2.33192 -98.22852 768.87309
|
|
3915.0000 -102.57011 -98.91196 3.65814 2.27773 -98.89358 743.25541
|
|
3920.0000 -102.69934 -98.91789 3.78145 2.27901 -98.87791 730.17694
|
|
3925.0000 -103.40569 -99.17861 4.22708 2.26942 -98.99563 711.87342
|
|
3930.0000 -102.37426 -98.87369 3.50057 2.22079 -99.59243 724.98097
|
|
3935.0000 -103.97542 -100.10459 3.87082 2.24027 -99.35344 741.86381
|
|
3940.0000 -104.28957 -100.55525 3.73432 2.15386 -100.41399 663.56175
|
|
3945.0000 -104.57020 -100.74048 3.82972 2.13239 -100.67749 631.73162
|
|
3950.0000 -102.97437 -99.51973 3.45464 2.21507 -99.66265 719.79492
|
|
3955.0000 -103.99242 -99.70326 4.28916 2.16714 -100.25093 700.03014
|
|
3960.0000 -102.33883 -98.42686 3.91197 2.26845 -99.00756 782.21820
|
|
3965.0000 -102.36862 -98.51318 3.85544 2.32005 -98.37422 815.73817
|
|
3970.0000 -102.44396 -97.33675 5.10721 2.33938 -98.13693 794.94757
|
|
3975.0000 -102.20525 -98.34063 3.86461 2.37722 -97.67251 814.61589
|
|
3980.0000 -102.43419 -98.14004 4.29415 2.30432 -98.56727 774.41447
|
|
3985.0000 -102.94792 -99.21178 3.73614 2.29078 -98.73344 726.17348
|
|
3990.0000 -103.91382 -98.99748 4.91634 2.26856 -99.00612 777.86317
|
|
3995.0000 -103.42339 -99.53397 3.88942 2.23868 -99.37292 753.67474
|
|
4000.0000 -103.89279 -100.30633 3.58645 2.21021 -99.72228 705.15781
|
|
MELTING PROCESS: loop number 17 T-loop= 755.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 755.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.37710 -3.03686 0.04359
|
|
force_rgl> df(natom) 2.73779 -0.52694 0.46340
|
|
4005.0000 -103.17641 -98.72755 4.44886 2.24687 -99.27232 710.03910
|
|
4010.0000 -102.78183 -98.27538 4.50645 2.32129 -98.35900 827.68819
|
|
4015.0000 -103.44909 -99.38660 4.06249 2.27638 -98.91023 737.08040
|
|
4020.0000 -104.09666 -99.28721 4.80945 2.21966 -99.60636 698.31367
|
|
4025.0000 -104.12393 -99.81291 4.31102 2.23454 -99.42370 763.33670
|
|
4030.0000 -102.76356 -98.67742 4.08614 2.23890 -99.37023 734.16486
|
|
4035.0000 -103.91620 -100.10952 3.80668 2.22220 -99.57516 726.69016
|
|
4040.0000 -102.21180 -97.60637 4.60543 2.28123 -98.85066 764.69876
|
|
4045.0000 -102.32625 -98.82016 3.50609 2.30145 -98.60250 810.97275
|
|
4050.0000 -103.94554 -99.45208 4.49346 2.23200 -99.45482 709.02413
|
|
4055.0000 -103.59178 -100.17536 3.41642 2.22074 -99.59307 727.80358
|
|
4060.0000 -102.02130 -97.91431 4.10699 2.28346 -98.82332 786.44064
|
|
4065.0000 -102.17612 -97.32019 4.85594 2.36319 -97.84474 856.89050
|
|
4070.0000 -102.82560 -98.62774 4.19786 2.36958 -97.76624 826.59878
|
|
4075.0000 -102.66712 -98.78272 3.88440 2.30099 -98.60817 785.82236
|
|
4080.0000 -103.09431 -99.83529 3.25902 2.23945 -99.36341 747.02309
|
|
4085.0000 -102.72292 -98.88172 3.84120 2.27191 -98.96505 719.69714
|
|
4090.0000 -102.73413 -98.60431 4.12982 2.30812 -98.52062 739.93736
|
|
4095.0000 -103.40461 -99.67447 3.73014 2.26406 -99.06139 737.84968
|
|
4100.0000 -103.25353 -99.11202 4.14152 2.23155 -99.46045 710.83170
|
|
4105.0000 -104.06818 -99.49369 4.57450 2.27330 -98.94793 744.40242
|
|
4110.0000 -101.82691 -98.46161 3.36531 2.30824 -98.51909 728.42210
|
|
4115.0000 -103.40748 -98.91819 4.48929 2.25628 -99.15687 741.55943
|
|
4120.0000 -102.81334 -97.99678 4.81656 2.26631 -99.03381 749.72296
|
|
4125.0000 -101.32490 -97.35304 3.97186 2.40054 -97.38626 868.20988
|
|
4130.0000 -103.05891 -99.04390 4.01502 2.36484 -97.82439 805.79454
|
|
4135.0000 -103.67770 -99.67065 4.00705 2.21967 -99.60627 744.25921
|
|
4140.0000 -103.91929 -100.12939 3.78990 2.20234 -99.81891 701.02525
|
|
4145.0000 -103.44644 -98.87497 4.57147 2.23340 -99.43769 716.16028
|
|
4150.0000 -103.56275 -99.07453 4.48822 2.23773 -99.38454 716.19088
|
|
4155.0000 -103.63882 -99.68360 3.95522 2.20687 -99.76338 703.10513
|
|
4160.0000 -102.46879 -98.42381 4.04498 2.25280 -99.19965 720.35822
|
|
4165.0000 -103.13595 -98.55563 4.58032 2.30018 -98.61808 805.11014
|
|
4170.0000 -102.92660 -99.66180 3.26480 2.28521 -98.80182 779.98161
|
|
4175.0000 -104.27120 -100.20843 4.06277 2.20659 -99.76673 693.90495
|
|
4180.0000 -104.92949 -100.55703 4.37246 2.18823 -99.99213 722.56955
|
|
4185.0000 -102.85563 -98.77109 4.08454 2.22970 -99.48317 730.96735
|
|
4190.0000 -102.09599 -98.00035 4.09564 2.34115 -98.11517 786.95210
|
|
4195.0000 -103.72825 -97.96249 5.76577 2.35056 -97.99967 818.26433
|
|
4200.0000 -103.62207 -98.69466 4.92740 2.29650 -98.66328 800.02159
|
|
4205.0000 -102.45355 -98.77780 3.67575 2.30054 -98.61364 776.36964
|
|
4210.0000 -104.06173 -99.97675 4.08498 2.26191 -99.08775 751.12619
|
|
4215.0000 -103.33540 -99.29149 4.04390 2.22195 -99.57820 723.16672
|
|
4220.0000 -102.61315 -98.56304 4.05011 2.32074 -98.36577 801.89811
|
|
4225.0000 -103.57513 -100.00285 3.57228 2.23991 -99.35783 747.57977
|
|
4230.0000 -104.09041 -99.81744 4.27297 2.22486 -99.54255 714.48007
|
|
4235.0000 -104.54161 -100.21777 4.32384 2.19797 -99.87259 704.21087
|
|
4240.0000 -103.42161 -99.74323 3.67839 2.18522 -100.02910 678.61103
|
|
4245.0000 -103.82201 -100.17471 3.64730 2.15719 -100.37311 681.47946
|
|
4250.0000 -103.28716 -99.65115 3.63601 2.18410 -100.04285 686.66034
|
|
MELTING PROCESS: loop number 18 T-loop= 780.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 780.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.67738 1.49731 -0.28577
|
|
force_rgl> df(natom) 1.38116 1.63164 0.00051
|
|
4255.0000 -103.87761 -99.34000 4.53762 2.17710 -100.12872 709.79348
|
|
4260.0000 -102.72545 -98.18209 4.54337 2.32303 -98.33757 748.89209
|
|
4265.0000 -103.71749 -99.87061 3.84688 2.28857 -98.76058 748.48781
|
|
4270.0000 -102.05224 -98.51965 3.53258 2.25056 -99.22703 724.39194
|
|
4275.0000 -102.72684 -97.42530 5.30154 2.36342 -97.84190 829.84644
|
|
4280.0000 -102.84015 -99.23250 3.60766 2.34031 -98.12549 783.03566
|
|
4285.0000 -103.57093 -99.33138 4.23954 2.25887 -99.12506 718.56935
|
|
4290.0000 -102.34915 -99.12484 3.22431 2.25289 -99.19843 728.21195
|
|
4295.0000 -103.43786 -99.24391 4.19395 2.25262 -99.20184 747.12502
|
|
4300.0000 -103.06102 -98.29663 4.76439 2.24282 -99.32206 744.06810
|
|
4305.0000 -103.11477 -97.43402 5.68075 2.36116 -97.86957 846.76528
|
|
4310.0000 -102.06420 -98.19429 3.86991 2.36868 -97.77725 830.80275
|
|
4315.0000 -102.16851 -97.83158 4.33693 2.28321 -98.82640 773.93596
|
|
4320.0000 -103.35298 -98.68044 4.67253 2.32128 -98.35909 815.52039
|
|
4325.0000 -104.71340 -99.82720 4.88620 2.27651 -98.90860 774.48318
|
|
4330.0000 -103.57695 -100.16771 3.40923 2.20568 -99.77793 691.83493
|
|
4335.0000 -102.97966 -99.46550 3.51415 2.20790 -99.75070 736.74169
|
|
4340.0000 -102.73674 -98.81695 3.91979 2.23643 -99.40057 740.61988
|
|
4345.0000 -103.34080 -99.25987 4.08093 2.29923 -98.62974 786.28579
|
|
4350.0000 -103.17269 -99.50348 3.66920 2.27802 -98.89001 785.49644
|
|
4355.0000 -103.41931 -98.81803 4.60128 2.26380 -99.06458 748.70311
|
|
4360.0000 -103.55365 -99.44090 4.11276 2.24357 -99.31289 741.57715
|
|
4365.0000 -103.06660 -98.18297 4.88363 2.27224 -98.96099 756.23880
|
|
4370.0000 -102.35004 -96.71207 5.63797 2.39433 -97.46254 857.89269
|
|
4375.0000 -102.86150 -98.58656 4.27494 2.39312 -97.47730 868.74961
|
|
4380.0000 -101.74208 -97.62489 4.11719 2.34701 -98.04325 794.35346
|
|
4385.0000 -102.95126 -97.72619 5.22507 2.37682 -97.67740 873.95809
|
|
4390.0000 -102.62236 -97.58554 5.03682 2.33875 -98.14464 784.40828
|
|
4395.0000 -102.63272 -98.72291 3.90980 2.39898 -97.40535 849.25174
|
|
4400.0000 -103.25121 -98.54809 4.70312 2.33988 -98.13082 793.69307
|
|
4405.0000 -103.04541 -98.39684 4.64857 2.31204 -98.47248 791.57649
|
|
4410.0000 -103.32147 -98.03398 5.28749 2.28505 -98.80374 769.23570
|
|
4415.0000 -103.21850 -98.66263 4.55587 2.33195 -98.22811 793.69651
|
|
4420.0000 -103.02723 -98.36270 4.66453 2.26687 -99.02692 782.47883
|
|
4425.0000 -102.22501 -96.82206 5.40295 2.37312 -97.72284 819.84290
|
|
4430.0000 -103.19772 -98.14630 5.05142 2.33429 -98.19944 827.96457
|
|
4435.0000 -102.80370 -97.85902 4.94468 2.36498 -97.82266 846.35949
|
|
4440.0000 -102.40400 -98.05130 4.35270 2.32272 -98.34143 780.20335
|
|
4445.0000 -102.92412 -98.24885 4.67527 2.31050 -98.49140 776.32853
|
|
4450.0000 -103.46540 -98.68951 4.77590 2.29501 -98.68148 808.64985
|
|
4455.0000 -102.99540 -98.95892 4.03649 2.30703 -98.53397 770.64261
|
|
4460.0000 -103.05539 -99.14514 3.91025 2.27040 -98.98352 755.95923
|
|
4465.0000 -102.49416 -98.72306 3.77110 2.27998 -98.86597 715.39070
|
|
4470.0000 -103.85036 -99.83439 4.01597 2.26445 -99.05655 727.78927
|
|
4475.0000 -103.40567 -99.20687 4.19880 2.18376 -100.04700 694.72809
|
|
4480.0000 -103.02331 -99.01881 4.00450 2.27950 -98.87182 784.20117
|
|
4485.0000 -103.57886 -99.27519 4.30367 2.21863 -99.61902 739.83648
|
|
4490.0000 -103.83065 -99.11882 4.71183 2.24402 -99.30733 745.34398
|
|
4495.0000 -102.92488 -98.44632 4.47856 2.28894 -98.75600 814.52800
|
|
4500.0000 -102.50849 -98.12919 4.37930 2.31957 -98.38007 796.30677
|
|
MELTING PROCESS: loop number 19 T-loop= 805.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 805.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.39661 -0.71696 -3.00407
|
|
force_rgl> df(natom) -5.96738 2.26360 1.15972
|
|
4505.0000 -101.91664 -97.77533 4.14130 2.34950 -98.01268 816.52517
|
|
4510.0000 -102.91186 -97.81076 5.10110 2.35348 -97.96384 814.06796
|
|
4515.0000 -101.97786 -98.44530 3.53256 2.39668 -97.43369 841.80547
|
|
4520.0000 -102.76602 -98.39809 4.36793 2.31445 -98.44286 811.84696
|
|
4525.0000 -102.98415 -98.45517 4.52898 2.31689 -98.41300 763.90627
|
|
4530.0000 -102.63941 -97.92946 4.70995 2.35713 -97.91904 778.50841
|
|
4535.0000 -102.22406 -97.89131 4.33275 2.34314 -98.09080 811.24201
|
|
4540.0000 -101.83209 -97.48280 4.34929 2.37311 -97.72291 832.97168
|
|
4545.0000 -102.54460 -97.78650 4.75810 2.34093 -98.11792 828.48074
|
|
4550.0000 -102.16795 -96.90927 5.25867 2.40832 -97.29078 875.70431
|
|
4555.0000 -101.88583 -97.68525 4.20058 2.39676 -97.43268 845.68906
|
|
4560.0000 -101.94434 -97.47739 4.46694 2.38007 -97.63751 815.47708
|
|
4565.0000 -102.73765 -98.00392 4.73373 2.36637 -97.80566 829.76523
|
|
4570.0000 -101.91442 -97.30635 4.60807 2.38546 -97.57133 880.93583
|
|
4575.0000 -102.94107 -98.89729 4.04379 2.33624 -98.17552 786.89640
|
|
4580.0000 -102.34604 -97.36056 4.98549 2.37571 -97.69103 849.66456
|
|
4585.0000 -103.02912 -97.83085 5.19827 2.39377 -97.46933 838.02230
|
|
4590.0000 -102.71129 -98.40051 4.31078 2.35900 -97.89609 871.34482
|
|
4595.0000 -101.48843 -96.17557 5.31286 2.38904 -97.52735 845.91032
|
|
4600.0000 -100.69712 -95.76133 4.93579 2.51194 -96.01890 916.85936
|
|
4605.0000 -101.41879 -97.29535 4.12344 2.47397 -96.48498 928.93026
|
|
4610.0000 -102.93434 -97.76509 5.16924 2.35706 -97.91992 797.74392
|
|
4615.0000 -102.90908 -97.75183 5.15725 2.37969 -97.64214 842.58832
|
|
4620.0000 -102.57006 -97.87267 4.69739 2.29438 -98.68927 758.42027
|
|
4625.0000 -101.64960 -96.31090 5.33870 2.38577 -97.56752 886.04368
|
|
4630.0000 -102.52915 -97.59719 4.93196 2.43020 -97.02221 896.67306
|
|
4635.0000 -102.86558 -97.88168 4.98389 2.36242 -97.85419 835.15340
|
|
4640.0000 -103.32166 -98.50836 4.81330 2.27773 -98.89365 782.44634
|
|
4645.0000 -102.95573 -99.39364 3.56209 2.25237 -99.20489 745.90713
|
|
4650.0000 -102.53608 -98.31588 4.22020 2.32647 -98.29536 794.75432
|
|
4655.0000 -100.26406 -95.95793 4.30614 2.44014 -96.90021 864.99005
|
|
4660.0000 -101.39976 -94.90740 6.49236 2.54649 -95.59488 894.31097
|
|
4665.0000 -99.39163 -93.35665 6.03498 2.70268 -93.67783 1119.83567
|
|
4670.0000 -100.95833 -95.75947 5.19886 2.59192 -95.03728 978.20150
|
|
4675.0000 -102.54937 -98.28668 4.26270 2.41204 -97.24508 842.88462
|
|
4680.0000 -102.01578 -97.76948 4.24631 2.38906 -97.52714 853.55537
|
|
4685.0000 -101.89289 -97.10955 4.78335 2.36202 -97.85909 824.59055
|
|
4690.0000 -101.77192 -96.54278 5.22914 2.46998 -96.53397 885.58847
|
|
4695.0000 -102.10443 -97.76808 4.33636 2.40754 -97.30034 879.74284
|
|
4700.0000 -102.41258 -97.60373 4.80884 2.41553 -97.20229 883.99035
|
|
4705.0000 -103.14979 -97.59850 5.55129 2.38184 -97.61572 844.17276
|
|
4710.0000 -102.33927 -98.49973 3.83953 2.34396 -98.08077 815.41660
|
|
4715.0000 -102.63073 -98.09799 4.53275 2.30581 -98.54891 791.51633
|
|
4720.0000 -101.87096 -96.34122 5.52974 2.33247 -98.22177 826.67819
|
|
4725.0000 -102.33947 -98.29733 4.04214 2.45073 -96.77024 893.08324
|
|
4730.0000 -102.86038 -98.18453 4.67585 2.32284 -98.33992 768.68335
|
|
4735.0000 -102.09157 -97.67696 4.41461 2.36982 -97.76333 844.98206
|
|
4740.0000 -101.91885 -98.56485 3.35400 2.33318 -98.21305 761.89747
|
|
4745.0000 -102.49808 -98.12241 4.37566 2.33208 -98.22652 788.51861
|
|
4750.0000 -102.64039 -98.15274 4.48764 2.30274 -98.58669 792.53238
|
|
MELTING PROCESS: loop number 20 T-loop= 830.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 830.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.43838 -1.39635 -1.11933
|
|
force_rgl> df(natom) -0.32769 0.00176 2.01663
|
|
4755.0000 -103.17003 -98.91563 4.25440 2.31339 -98.45591 793.57799
|
|
4760.0000 -102.55099 -98.51846 4.03253 2.32611 -98.29982 817.14837
|
|
4765.0000 -103.05914 -98.64051 4.41863 2.31221 -98.47034 777.11658
|
|
4770.0000 -103.74829 -98.89400 4.85430 2.31281 -98.46309 786.00840
|
|
4775.0000 -101.34307 -96.91050 4.43257 2.37593 -97.68831 825.01815
|
|
4780.0000 -102.99873 -98.94242 4.05631 2.39774 -97.42067 854.63088
|
|
4785.0000 -103.30589 -98.63125 4.67464 2.33606 -98.17768 831.01092
|
|
4790.0000 -103.10204 -98.31725 4.78478 2.31665 -98.41588 808.67971
|
|
4795.0000 -102.12866 -97.07766 5.05100 2.37752 -97.66878 819.89804
|
|
4800.0000 -103.47269 -99.75916 3.71353 2.28409 -98.81558 761.52690
|
|
4805.0000 -103.46803 -99.43936 4.02866 2.22088 -99.59135 690.93778
|
|
4810.0000 -102.53714 -98.25087 4.28628 2.28978 -98.74565 722.56896
|
|
4815.0000 -101.96525 -97.64852 4.31673 2.39595 -97.44261 825.83587
|
|
4820.0000 -102.15283 -98.01152 4.14132 2.38071 -97.62962 854.37415
|
|
4825.0000 -103.31758 -98.88295 4.43463 2.29958 -98.62543 767.09695
|
|
4830.0000 -102.44607 -98.60010 3.84597 2.27280 -98.95409 738.43588
|
|
4835.0000 -103.55124 -98.82619 4.72505 2.29706 -98.65634 783.34157
|
|
4840.0000 -103.09934 -99.50573 3.59360 2.27320 -98.94921 778.21535
|
|
4845.0000 -103.11413 -98.35426 4.75987 2.23391 -99.43140 706.52201
|
|
4850.0000 -102.60022 -98.03629 4.56394 2.28997 -98.74337 766.63314
|
|
4855.0000 -101.62342 -97.26008 4.36334 2.32874 -98.26757 816.47614
|
|
4860.0000 -102.22151 -97.01132 5.21020 2.38507 -97.57613 861.06159
|
|
4865.0000 -102.00239 -97.52099 4.48139 2.42927 -97.03363 883.33803
|
|
4870.0000 -102.15015 -97.76414 4.38601 2.40189 -97.36963 891.93301
|
|
4875.0000 -102.43362 -98.28361 4.15001 2.33014 -98.25033 820.06205
|
|
4880.0000 -103.16060 -99.22580 3.93479 2.26257 -99.07971 759.51789
|
|
4885.0000 -102.71231 -98.63153 4.08078 2.26353 -99.06789 744.92433
|
|
4890.0000 -103.90777 -99.86427 4.04350 2.19782 -99.87439 729.25678
|
|
4895.0000 -102.46667 -97.03520 5.43147 2.28983 -98.74503 767.63183
|
|
4900.0000 -103.24487 -99.16538 4.07949 2.37500 -97.69977 808.30448
|
|
4905.0000 -101.33964 -96.05485 5.28479 2.37541 -97.69469 812.78109
|
|
4910.0000 -102.17197 -95.61719 6.55478 2.50927 -96.05176 958.41897
|
|
4915.0000 -101.23402 -96.88042 4.35361 2.52550 -95.85257 962.57280
|
|
4920.0000 -100.86731 -95.90156 4.96575 2.46965 -96.53798 860.48092
|
|
4925.0000 -102.45396 -98.22685 4.22711 2.39396 -97.46696 842.18579
|
|
4930.0000 -102.32147 -98.18269 4.13878 2.34290 -98.09370 853.02204
|
|
4935.0000 -101.45294 -96.81263 4.64032 2.34519 -98.06559 850.85226
|
|
4940.0000 -101.34770 -96.17570 5.17200 2.46327 -96.61638 928.15880
|
|
4945.0000 -103.53708 -98.29497 5.24211 2.42928 -97.03348 863.05596
|
|
4950.0000 -101.49520 -97.46722 4.02798 2.36546 -97.81683 815.94864
|
|
4955.0000 -103.71956 -99.96080 3.75877 2.26794 -99.01381 748.80971
|
|
4960.0000 -102.54961 -97.93279 4.61682 2.27094 -98.97694 772.52845
|
|
4965.0000 -102.44451 -97.07042 5.37409 2.41136 -97.25341 855.71054
|
|
4970.0000 -102.77184 -99.12449 3.64735 2.32461 -98.31817 769.94104
|
|
4975.0000 -103.40726 -99.29061 4.11665 2.29434 -98.68968 782.17232
|
|
4980.0000 -102.57277 -98.62618 3.94659 2.31269 -98.46454 779.01243
|
|
4985.0000 -103.24614 -98.36677 4.87937 2.31940 -98.38215 810.00403
|
|
4990.0000 -102.09622 -98.34400 3.75222 2.34213 -98.10314 825.71120
|
|
4995.0000 -102.79640 -98.25806 4.53833 2.34625 -98.05263 784.01252
|
|
5000.0000 -102.44029 -97.51276 4.92753 2.35743 -97.91532 830.43723
|
|
MELTING PROCESS: loop number 21 T-loop= 855.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 855.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.29313 -1.53518 -4.27849
|
|
force_rgl> df(natom) -2.22914 1.28012 1.39872
|
|
5005.0000 -100.64877 -95.33281 5.31596 2.51307 -96.00505 936.55968
|
|
5010.0000 -101.57748 -95.47543 6.10205 2.57141 -95.28908 940.88818
|
|
5015.0000 -100.46857 -95.71192 4.75665 2.53495 -95.73650 944.84318
|
|
5020.0000 -100.60681 -95.41369 5.19312 2.55128 -95.53611 960.09833
|
|
5025.0000 -102.45617 -96.72280 5.73337 2.51699 -95.95692 946.75435
|
|
5030.0000 -101.19811 -96.68618 4.51193 2.37585 -97.68936 833.79052
|
|
5035.0000 -101.50491 -96.97406 4.53086 2.46572 -96.58620 915.08359
|
|
5040.0000 -102.75113 -97.76143 4.98969 2.42667 -97.06560 881.74668
|
|
5045.0000 -100.81362 -94.98841 5.82521 2.45479 -96.72039 943.48730
|
|
5050.0000 -101.74372 -96.64513 5.09859 2.46247 -96.62616 942.75895
|
|
5055.0000 -102.37895 -97.87128 4.50766 2.42432 -97.09435 843.33372
|
|
5060.0000 -103.34172 -97.62361 5.71811 2.40010 -97.39163 831.55326
|
|
5065.0000 -102.87481 -98.46493 4.40988 2.32838 -98.27194 766.98178
|
|
5070.0000 -101.63867 -95.80011 5.83857 2.41394 -97.22175 849.70326
|
|
5075.0000 -101.09656 -96.28706 4.80951 2.51279 -96.00847 942.67271
|
|
5080.0000 -101.77053 -96.21127 5.55925 2.50310 -96.12741 885.87577
|
|
5085.0000 -102.52991 -96.19330 6.33662 2.40985 -97.27203 850.81250
|
|
5090.0000 -101.09345 -96.84380 4.24965 2.52469 -95.86245 949.43777
|
|
5095.0000 -101.31330 -96.44678 4.86652 2.45664 -96.69772 910.89442
|
|
5100.0000 -102.57624 -96.60612 5.97012 2.46733 -96.56645 924.34843
|
|
5105.0000 -101.40045 -96.20530 5.19514 2.48156 -96.39179 890.62870
|
|
5110.0000 -101.04731 -96.05354 4.99377 2.45881 -96.67104 845.53610
|
|
5115.0000 -102.14423 -97.56688 4.57735 2.44444 -96.84745 848.39959
|
|
5120.0000 -101.00207 -97.74270 3.25937 2.41122 -97.25519 878.87225
|
|
5125.0000 -102.03546 -97.06267 4.97279 2.39903 -97.40474 852.04682
|
|
5130.0000 -102.12402 -97.36504 4.75899 2.36145 -97.86604 802.32524
|
|
5135.0000 -101.11499 -96.22540 4.88959 2.46677 -96.57340 926.54656
|
|
5140.0000 -101.39968 -95.59364 5.80604 2.50341 -96.12368 951.90211
|
|
5145.0000 -102.24927 -97.70405 4.54522 2.49152 -96.26953 916.38548
|
|
5150.0000 -102.63308 -97.64816 4.98493 2.35258 -97.97495 831.24628
|
|
5155.0000 -103.60109 -99.32410 4.27699 2.33864 -98.14599 801.92117
|
|
5160.0000 -103.92061 -99.50513 4.41548 2.23996 -99.35720 711.39090
|
|
5165.0000 -102.92514 -98.46582 4.45932 2.23840 -99.37634 751.21232
|
|
5170.0000 -101.84664 -98.39411 3.45252 2.28279 -98.83146 764.34580
|
|
5175.0000 -102.09067 -97.55087 4.53980 2.35149 -97.98833 804.81954
|
|
5180.0000 -103.01811 -96.77123 6.24688 2.40583 -97.32137 825.12246
|
|
5185.0000 -102.76797 -98.61503 4.15294 2.35163 -97.98652 805.01586
|
|
5190.0000 -103.22064 -98.68657 4.53407 2.28202 -98.84092 754.19915
|
|
5195.0000 -101.14960 -95.91756 5.23204 2.36123 -97.86877 847.17681
|
|
5200.0000 -102.09899 -96.51216 5.58682 2.45377 -96.73288 911.16178
|
|
5205.0000 -101.39862 -96.86084 4.53778 2.50492 -96.10515 943.07627
|
|
5210.0000 -102.19756 -96.46791 5.72965 2.46842 -96.55307 916.18404
|
|
5215.0000 -101.28715 -97.68288 3.60427 2.42081 -97.13750 896.90284
|
|
5220.0000 -102.72804 -98.22008 4.50796 2.34356 -98.08563 817.86657
|
|
5225.0000 -102.03550 -97.67333 4.36218 2.36644 -97.80483 818.48415
|
|
5230.0000 -101.90921 -96.85795 5.05126 2.39721 -97.42714 853.56458
|
|
5235.0000 -101.15239 -95.84040 5.31199 2.53173 -95.77611 934.71864
|
|
5240.0000 -100.59183 -95.75275 4.83907 2.50858 -96.06017 897.73642
|
|
5245.0000 -101.15290 -95.22779 5.92511 2.52895 -95.81021 919.15824
|
|
5250.0000 -101.87116 -97.79563 4.07552 2.53494 -95.73672 979.73110
|
|
MELTING PROCESS: loop number 22 T-loop= 880.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 880.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.35777 -0.63188 0.28001
|
|
force_rgl> df(natom) 1.65205 -3.30671 0.00206
|
|
5255.0000 -102.32495 -96.86863 5.45632 2.41783 -97.17406 888.93849
|
|
5260.0000 -101.71866 -96.42980 5.28886 2.46310 -96.61837 900.91371
|
|
5265.0000 -101.73601 -96.25831 5.47770 2.47817 -96.43348 929.77334
|
|
5270.0000 -102.85639 -98.60918 4.24721 2.38213 -97.61223 842.13353
|
|
5275.0000 -102.41440 -98.30731 4.10708 2.33872 -98.14503 815.05888
|
|
5280.0000 -102.45907 -98.65830 3.80078 2.28348 -98.82301 755.41334
|
|
5285.0000 -102.61734 -98.53100 4.08635 2.29908 -98.63160 762.60318
|
|
5290.0000 -102.09345 -97.41333 4.68012 2.31398 -98.44871 772.95130
|
|
5295.0000 -100.44342 -95.66503 4.77839 2.47345 -96.49142 909.83616
|
|
5300.0000 -102.32039 -96.42756 5.89284 2.49490 -96.22805 913.80501
|
|
5305.0000 -102.82095 -98.21402 4.60693 2.39313 -97.47725 866.74760
|
|
5310.0000 -103.08297 -97.94519 5.13778 2.33800 -98.15382 805.93765
|
|
5315.0000 -102.02283 -97.32491 4.69792 2.36427 -97.83138 870.30676
|
|
5320.0000 -102.63990 -96.90384 5.73606 2.38921 -97.52537 859.71221
|
|
5325.0000 -101.39330 -96.95894 4.43437 2.40561 -97.32404 863.27588
|
|
5330.0000 -101.55728 -96.72525 4.83203 2.49458 -96.23206 920.55642
|
|
5335.0000 -101.43931 -96.85552 4.58379 2.41934 -97.15556 828.67732
|
|
5340.0000 -100.96372 -95.00090 5.96281 2.51669 -95.96070 951.66036
|
|
5345.0000 -101.47405 -96.03327 5.44079 2.59980 -94.94059 1011.48934
|
|
5350.0000 -101.55571 -96.18853 5.36718 2.54588 -95.60234 970.74275
|
|
5355.0000 -102.58256 -95.83737 6.74519 2.53397 -95.74859 949.70226
|
|
5360.0000 -101.07492 -96.37367 4.70125 2.53803 -95.69874 976.08967
|
|
5365.0000 -101.29526 -95.83375 5.46151 2.44239 -96.87260 904.42765
|
|
5370.0000 -101.57595 -95.82155 5.75440 2.55190 -95.52852 982.58275
|
|
5375.0000 -100.43717 -94.36557 6.07160 2.57050 -95.30024 977.27366
|
|
5380.0000 -100.76751 -96.00690 4.76061 2.57652 -95.22635 1023.08463
|
|
5385.0000 -101.04358 -95.87408 5.16950 2.49791 -96.19122 943.80522
|
|
5390.0000 -101.66539 -96.84966 4.81573 2.47754 -96.44114 932.61572
|
|
5395.0000 -101.56819 -96.46848 5.09972 2.41997 -97.14777 840.45018
|
|
5400.0000 -101.84968 -97.62587 4.22381 2.44948 -96.78556 881.43120
|
|
5405.0000 -102.27731 -96.95376 5.32356 2.46461 -96.59989 918.40795
|
|
5410.0000 -101.75894 -96.17651 5.58243 2.50622 -96.08921 920.01418
|
|
5415.0000 -102.16513 -98.80659 3.35854 2.40357 -97.34902 845.64045
|
|
5420.0000 -102.56013 -97.82044 4.73969 2.34030 -98.12560 814.82806
|
|
5425.0000 -101.80584 -97.12747 4.67837 2.36174 -97.86252 842.83328
|
|
5430.0000 -102.15556 -97.31565 4.83990 2.39877 -97.40793 866.78825
|
|
5435.0000 -101.98080 -97.44362 4.53718 2.38215 -97.61202 835.95101
|
|
5440.0000 -102.45964 -98.01617 4.44348 2.37423 -97.70921 800.13285
|
|
5445.0000 -101.33866 -96.56484 4.77382 2.42450 -97.09216 889.92514
|
|
5450.0000 -102.42242 -97.16607 5.25635 2.45710 -96.69205 879.69293
|
|
5455.0000 -101.27691 -95.75396 5.52295 2.45554 -96.71125 927.38253
|
|
5460.0000 -101.92516 -96.22534 5.69982 2.54626 -95.59768 951.27731
|
|
5465.0000 -102.09218 -97.19617 4.89601 2.46626 -96.57957 909.90500
|
|
5470.0000 -100.43501 -96.12492 4.31010 2.43348 -96.98198 867.84963
|
|
5475.0000 -102.94379 -97.84482 5.09897 2.45480 -96.72028 867.04531
|
|
5480.0000 -102.29475 -97.17241 5.12235 2.41360 -97.22591 840.01340
|
|
5485.0000 -100.81088 -96.32162 4.48926 2.43600 -96.95108 879.31613
|
|
5490.0000 -101.22966 -95.68354 5.54612 2.54877 -95.56696 931.39190
|
|
5495.0000 -100.37737 -95.85284 4.52453 2.51019 -96.04049 911.91363
|
|
5500.0000 -101.20359 -97.05886 4.14474 2.51749 -95.95082 892.24277
|
|
MELTING PROCESS: loop number 23 T-loop= 905.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 905.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.61884 2.80903 -2.26315
|
|
force_rgl> df(natom) 0.84473 -1.52690 -0.66292
|
|
5505.0000 -99.54742 -95.43318 4.11424 2.49800 -96.19004 875.18527
|
|
5510.0000 -100.87096 -95.76434 5.10662 2.55181 -95.52961 946.72100
|
|
5515.0000 -100.58890 -96.56298 4.02592 2.51862 -95.93697 930.29152
|
|
5520.0000 -101.41776 -96.09182 5.32594 2.52273 -95.88651 952.16541
|
|
5525.0000 -99.37834 -94.58638 4.79195 2.53718 -95.70916 1001.76765
|
|
5530.0000 -101.79305 -95.75914 6.03391 2.51622 -95.96637 951.44936
|
|
5535.0000 -101.52231 -96.81053 4.71178 2.52763 -95.82640 964.56159
|
|
5540.0000 -101.46161 -97.43595 4.02566 2.41349 -97.22730 820.12855
|
|
5545.0000 -103.68888 -98.40566 5.28323 2.39616 -97.44001 851.06142
|
|
5550.0000 -100.78931 -96.50519 4.28411 2.44616 -96.82627 849.71890
|
|
5555.0000 -101.05748 -96.01593 5.04155 2.49364 -96.24353 882.58914
|
|
5560.0000 -100.82720 -95.99863 4.82857 2.51773 -95.94790 953.10920
|
|
5565.0000 -101.68517 -96.42256 5.26261 2.45375 -96.73321 939.70262
|
|
5570.0000 -101.44471 -96.29780 5.14691 2.48424 -96.35893 952.76955
|
|
5575.0000 -101.78841 -96.86439 4.92403 2.41576 -97.19942 865.28736
|
|
5580.0000 -100.94558 -96.79409 4.15149 2.43185 -97.00199 862.67974
|
|
5585.0000 -103.00373 -98.11638 4.88736 2.39286 -97.48050 841.25271
|
|
5590.0000 -101.87938 -97.11100 4.76839 2.41600 -97.19653 888.57429
|
|
5595.0000 -102.01105 -96.73400 5.27704 2.43965 -96.90626 901.25459
|
|
5600.0000 -102.19707 -98.18067 4.01640 2.36990 -97.76228 829.04670
|
|
5605.0000 -102.59013 -98.20571 4.38442 2.34458 -98.07315 792.11084
|
|
5610.0000 -102.84484 -99.01767 3.82717 2.30264 -98.58783 824.11729
|
|
5615.0000 -103.05163 -97.09173 5.95990 2.35859 -97.90111 838.83362
|
|
5620.0000 -100.62497 -95.77192 4.85305 2.49151 -96.26977 902.62956
|
|
5625.0000 -101.06859 -96.66312 4.40547 2.52188 -95.89698 959.09079
|
|
5630.0000 -101.34007 -97.22105 4.11902 2.40624 -97.31629 857.47587
|
|
5635.0000 -101.19389 -96.56147 4.63242 2.41662 -97.18890 886.13879
|
|
5640.0000 -100.87689 -95.69085 5.18605 2.46020 -96.65397 894.05161
|
|
5645.0000 -99.50225 -94.91685 4.58539 2.55280 -95.51745 999.90950
|
|
5650.0000 -101.23698 -94.87652 6.36047 2.52858 -95.81472 970.48048
|
|
5655.0000 -100.11539 -93.67170 6.44369 2.62829 -94.59084 1030.21158
|
|
5660.0000 -101.34311 -96.33317 5.00994 2.45278 -96.74503 891.49644
|
|
5665.0000 -101.38345 -96.35437 5.02908 2.50470 -96.10780 947.60395
|
|
5670.0000 -101.42724 -96.18791 5.23933 2.48300 -96.37413 931.12778
|
|
5675.0000 -102.28808 -97.32295 4.96513 2.47339 -96.49215 896.26570
|
|
5680.0000 -103.40809 -97.96810 5.43999 2.39750 -97.42359 841.33424
|
|
5685.0000 -102.23588 -96.86477 5.37111 2.43418 -96.97337 898.67452
|
|
5690.0000 -102.00345 -97.38292 4.62053 2.46104 -96.64369 923.49570
|
|
5695.0000 -99.81452 -96.28496 3.52956 2.48808 -96.31182 916.48151
|
|
5700.0000 -102.16851 -95.57882 6.58969 2.55922 -95.43871 972.81834
|
|
5705.0000 -100.79921 -96.62749 4.17172 2.53989 -95.67585 943.58345
|
|
5710.0000 -99.77208 -94.57864 5.19344 2.46802 -96.55800 922.90722
|
|
5715.0000 -99.81057 -94.32006 5.49051 2.60229 -94.91006 1038.20023
|
|
5720.0000 -102.45063 -96.50175 5.94887 2.59331 -95.02029 1007.48627
|
|
5725.0000 -101.22489 -96.43330 4.79158 2.40561 -97.32407 885.82546
|
|
5730.0000 -100.93734 -95.48895 5.44839 2.50010 -96.16433 949.73496
|
|
5735.0000 -100.41745 -96.01587 4.40158 2.52845 -95.81629 911.18730
|
|
5740.0000 -101.86400 -97.94785 3.91615 2.44167 -96.88144 865.55791
|
|
5745.0000 -101.76303 -97.60500 4.15804 2.40625 -97.31617 859.01271
|
|
5750.0000 -101.32697 -96.56663 4.76034 2.41232 -97.24172 842.49750
|
|
MELTING PROCESS: loop number 24 T-loop= 930.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 930.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.83332 -3.35320 5.17784
|
|
force_rgl> df(natom) 2.19339 1.60169 0.79619
|
|
5755.0000 -101.10910 -95.89096 5.21815 2.53741 -95.70633 933.24827
|
|
5760.0000 -101.79363 -96.16510 5.62853 2.55289 -95.51634 1020.39560
|
|
5765.0000 -100.55577 -95.10909 5.44668 2.53408 -95.74721 950.73987
|
|
5770.0000 -101.22172 -96.68170 4.54002 2.50375 -96.11944 916.63869
|
|
5775.0000 -101.23077 -96.29141 4.93936 2.49232 -96.25975 910.06453
|
|
5780.0000 -101.53575 -96.32675 5.20900 2.46601 -96.58275 883.39805
|
|
5785.0000 -101.83682 -95.89127 5.94555 2.51053 -96.03623 931.57557
|
|
5790.0000 -101.72308 -94.44467 7.27841 2.55704 -95.46543 985.51450
|
|
5795.0000 -101.01807 -95.39697 5.62111 2.60190 -94.91485 1017.06875
|
|
5800.0000 -100.80064 -94.72056 6.08008 2.57060 -95.29903 992.47529
|
|
5805.0000 -99.78945 -94.10978 5.67967 2.71587 -93.51595 1127.72048
|
|
5810.0000 -101.58990 -96.57348 5.01642 2.52277 -95.88598 944.50996
|
|
5815.0000 -101.71373 -95.32735 6.38638 2.54086 -95.66395 980.24621
|
|
5820.0000 -99.89260 -93.87120 6.02140 2.58702 -95.09742 984.76661
|
|
5825.0000 -100.54277 -94.36605 6.17671 2.68734 -93.86616 1050.10631
|
|
5830.0000 -102.00796 -96.78483 5.22314 2.50990 -96.04399 941.21087
|
|
5835.0000 -101.25826 -95.93661 5.32166 2.51022 -96.04012 990.67256
|
|
5840.0000 -102.06203 -96.27000 5.79203 2.50289 -96.13005 956.89917
|
|
5845.0000 -101.29763 -96.28727 5.01036 2.47203 -96.50879 906.24485
|
|
5850.0000 -101.58583 -96.38590 5.19993 2.49899 -96.17789 936.38781
|
|
5855.0000 -98.98271 -94.40429 4.57841 2.56319 -95.38995 982.80679
|
|
5860.0000 -101.58954 -95.40043 6.18910 2.57492 -95.24595 965.91063
|
|
5865.0000 -101.58530 -96.45768 5.12762 2.53020 -95.79487 954.59226
|
|
5870.0000 -101.56721 -96.37180 5.19541 2.48343 -96.36889 907.56875
|
|
5875.0000 -102.61831 -97.21712 5.40119 2.48940 -96.29555 942.21999
|
|
5880.0000 -101.82438 -95.90648 5.91790 2.44983 -96.78122 864.29633
|
|
5885.0000 -100.88869 -94.77091 6.11777 2.51738 -95.95220 933.29112
|
|
5890.0000 -101.15936 -96.28724 4.87211 2.53267 -95.76446 974.24575
|
|
5895.0000 -100.91584 -94.64213 6.27371 2.54872 -95.56749 982.30485
|
|
5900.0000 -101.28009 -97.20355 4.07654 2.58491 -95.12336 1002.84025
|
|
5905.0000 -102.24366 -97.34292 4.90074 2.46926 -96.54278 889.23134
|
|
5910.0000 -101.45107 -96.80599 4.64508 2.41857 -97.16495 834.02564
|
|
5915.0000 -102.51786 -97.85234 4.66551 2.38285 -97.60339 834.95143
|
|
5920.0000 -101.53461 -96.88360 4.65100 2.41069 -97.26165 872.87327
|
|
5925.0000 -102.34525 -97.18872 5.15652 2.40053 -97.38641 851.17338
|
|
5930.0000 -102.17621 -96.05548 6.12073 2.42387 -97.09989 883.05380
|
|
5935.0000 -101.94837 -97.42184 4.52654 2.44304 -96.86459 874.86993
|
|
5940.0000 -102.26348 -96.21967 6.04381 2.49757 -96.19528 943.78205
|
|
5945.0000 -100.80827 -96.06155 4.74672 2.45508 -96.71684 880.14542
|
|
5950.0000 -100.84781 -96.06316 4.78465 2.53603 -95.72327 949.80097
|
|
5955.0000 -100.91332 -95.75481 5.15851 2.53518 -95.73377 920.52328
|
|
5960.0000 -101.68856 -97.19121 4.49735 2.51291 -96.00707 924.13934
|
|
5965.0000 -102.53584 -97.38109 5.15476 2.42442 -97.09317 852.79413
|
|
5970.0000 -101.33309 -96.44787 4.88521 2.47828 -96.43213 914.09319
|
|
5975.0000 -101.29176 -95.82488 5.46688 2.51177 -96.02106 966.14990
|
|
5980.0000 -100.77300 -95.71838 5.05462 2.53808 -95.69809 957.10832
|
|
5985.0000 -101.59279 -97.23271 4.36007 2.47932 -96.41930 874.45898
|
|
5990.0000 -101.22414 -95.06347 6.16068 2.52462 -95.86335 961.47875
|
|
5995.0000 -100.27392 -94.59311 5.68082 2.62535 -94.62705 1041.31157
|
|
6000.0000 -101.59701 -95.77566 5.82135 2.55161 -95.53204 966.75824
|
|
MELTING PROCESS: loop number 25 T-loop= 955.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 955.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.51544 1.51944 2.22464
|
|
force_rgl> df(natom) 0.72341 -0.84983 0.10872
|
|
6005.0000 -102.61547 -96.82443 5.79104 2.49775 -96.19311 942.68433
|
|
6010.0000 -101.12282 -95.61277 5.51005 2.49536 -96.22245 943.57809
|
|
6015.0000 -100.15474 -95.62958 4.52517 2.58286 -95.14856 1006.16727
|
|
6020.0000 -100.81524 -96.05061 4.76463 2.46641 -96.57784 915.99366
|
|
6025.0000 -100.03631 -95.57114 4.46517 2.56780 -95.33339 981.72416
|
|
6030.0000 -101.14073 -96.13003 5.01070 2.53364 -95.75258 954.21749
|
|
6035.0000 -100.40671 -95.95198 4.45472 2.52831 -95.81800 954.25423
|
|
6040.0000 -100.38734 -95.26719 5.12016 2.58553 -95.11571 1010.90561
|
|
6045.0000 -100.18253 -94.52460 5.65793 2.57329 -95.26596 976.56384
|
|
6050.0000 -99.98260 -95.31364 4.66895 2.57437 -95.25274 946.45076
|
|
6055.0000 -103.10521 -97.42070 5.68451 2.46787 -96.55987 916.73913
|
|
6060.0000 -100.63546 -95.15432 5.48114 2.45644 -96.70009 903.22992
|
|
6065.0000 -101.72326 -95.55121 6.17204 2.59696 -94.97539 1007.41607
|
|
6070.0000 -100.79577 -97.00013 3.79564 2.48501 -96.34950 962.48109
|
|
6075.0000 -101.22792 -95.53647 5.69145 2.55143 -95.53431 968.18311
|
|
6080.0000 -101.00443 -94.04159 6.96284 2.70344 -93.66855 1095.12884
|
|
6085.0000 -99.68183 -94.50435 5.17748 2.66389 -94.15392 1079.51787
|
|
6090.0000 -100.37928 -95.16334 5.21594 2.57685 -95.22224 958.11121
|
|
6095.0000 -101.42545 -95.92594 5.49952 2.55491 -95.49151 955.32450
|
|
6100.0000 -101.63815 -96.75404 4.88411 2.44332 -96.86119 839.01191
|
|
6105.0000 -102.14879 -96.56317 5.58562 2.49769 -96.19383 942.01133
|
|
6110.0000 -101.64303 -97.62313 4.01990 2.44575 -96.83141 902.91171
|
|
6115.0000 -100.65569 -95.92875 4.72694 2.43656 -96.94415 860.56985
|
|
6120.0000 -101.16365 -96.92346 4.24020 2.46907 -96.54511 935.98074
|
|
6125.0000 -102.13226 -96.82538 5.30687 2.45057 -96.77225 927.03285
|
|
6130.0000 -101.39481 -96.34536 5.04945 2.47236 -96.50481 907.90304
|
|
6135.0000 -101.64365 -96.43412 5.20954 2.46440 -96.60249 920.38208
|
|
6140.0000 -100.01711 -94.53812 5.47899 2.53442 -95.74308 956.94018
|
|
6145.0000 -100.58736 -95.66676 4.92060 2.61108 -94.80210 992.91377
|
|
6150.0000 -102.42128 -95.37174 7.04953 2.59003 -95.06056 1001.19543
|
|
6155.0000 -99.90749 -94.64389 5.26360 2.58472 -95.12567 987.67585
|
|
6160.0000 -100.93121 -94.56496 6.36625 2.60092 -94.92684 997.38429
|
|
6165.0000 -101.02481 -94.12395 6.90086 2.70744 -93.61941 1077.93322
|
|
6170.0000 -101.75656 -95.94235 5.81421 2.62771 -94.59807 1058.31561
|
|
6175.0000 -100.30091 -94.69519 5.60573 2.58458 -95.12741 1027.11946
|
|
6180.0000 -100.39762 -95.25747 5.14014 2.57661 -95.22519 977.93380
|
|
6185.0000 -100.34342 -95.57836 4.76505 2.55312 -95.51354 956.18132
|
|
6190.0000 -101.54073 -96.05738 5.48335 2.60576 -94.86747 1042.81610
|
|
6195.0000 -101.54290 -96.17409 5.36881 2.51668 -95.96082 927.62272
|
|
6200.0000 -100.28331 -95.79386 4.48945 2.52572 -95.84983 934.08396
|
|
6205.0000 -100.48274 -95.26455 5.21819 2.54423 -95.62264 965.02480
|
|
6210.0000 -101.39101 -94.38760 7.00341 2.61481 -94.75640 1026.32589
|
|
6215.0000 -100.32840 -95.16422 5.16418 2.61524 -94.75108 1004.41171
|
|
6220.0000 -99.25398 -94.43241 4.82157 2.65152 -94.30580 1016.82498
|
|
6225.0000 -102.24584 -95.11833 7.12751 2.54687 -95.59024 975.30316
|
|
6230.0000 -101.05406 -96.13249 4.92157 2.57344 -95.26414 979.45414
|
|
6235.0000 -100.35949 -94.71146 5.64803 2.56405 -95.37937 1012.09806
|
|
6240.0000 -100.45332 -94.79324 5.66008 2.65198 -94.30019 1079.58938
|
|
6245.0000 -100.61672 -94.94536 5.67136 2.56558 -95.36061 994.30221
|
|
6250.0000 -101.37651 -96.63752 4.73899 2.57915 -95.19405 1009.55836
|
|
MELTING PROCESS: loop number 26 T-loop= 980.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 980.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.02366 -2.66273 0.68168
|
|
force_rgl> df(natom) 0.58990 0.35402 1.06226
|
|
6255.0000 -102.09935 -97.36008 4.73927 2.45316 -96.74042 903.95250
|
|
6260.0000 -100.92287 -96.16918 4.75369 2.47688 -96.44930 914.23864
|
|
6265.0000 -102.57231 -98.25549 4.31681 2.44339 -96.86033 882.43408
|
|
6270.0000 -100.83206 -95.45582 5.37624 2.46823 -96.55547 920.24003
|
|
6275.0000 -100.88664 -96.33097 4.55567 2.59977 -94.94094 992.01815
|
|
6280.0000 -100.30434 -94.74582 5.55852 2.52440 -95.86596 926.37061
|
|
6285.0000 -101.89776 -95.74929 6.14847 2.64121 -94.43236 1011.05121
|
|
6290.0000 -100.26224 -95.35090 4.91134 2.58170 -95.16276 996.79344
|
|
6295.0000 -99.23028 -94.31383 4.91644 2.61486 -94.75568 1027.93787
|
|
6300.0000 -101.79136 -95.95462 5.83674 2.53670 -95.71512 986.34048
|
|
6305.0000 -102.38251 -96.55336 5.82915 2.47956 -96.41641 914.16620
|
|
6310.0000 -99.71577 -94.24929 5.46647 2.56551 -95.36145 992.62848
|
|
6315.0000 -100.00005 -93.96650 6.03355 2.66729 -94.11219 1033.18125
|
|
6320.0000 -100.24576 -95.65665 4.58911 2.60864 -94.83207 1032.95861
|
|
6325.0000 -99.09670 -94.40969 4.68701 2.59441 -95.00669 1031.82729
|
|
6330.0000 -99.12982 -94.20724 4.92258 2.64437 -94.39354 1042.31298
|
|
6335.0000 -100.14092 -93.94061 6.20031 2.64360 -94.40297 1078.38594
|
|
6340.0000 -99.66633 -93.97778 5.68856 2.72294 -93.42916 1170.42466
|
|
6345.0000 -99.17066 -94.28074 4.88992 2.71584 -93.51636 1113.92954
|
|
6350.0000 -99.56630 -94.93415 4.63215 2.65457 -94.26830 1058.59359
|
|
6355.0000 -100.92472 -95.81744 5.10728 2.53346 -95.75476 975.49223
|
|
6360.0000 -100.64879 -95.10767 5.54112 2.58225 -95.15604 1006.64455
|
|
6365.0000 -100.65114 -95.87775 4.77338 2.58054 -95.17692 1015.14916
|
|
6370.0000 -102.03535 -96.36615 5.66920 2.54706 -95.58790 971.40587
|
|
6375.0000 -99.22678 -93.38728 5.83950 2.58284 -95.14873 996.61289
|
|
6380.0000 -101.30365 -96.16426 5.13938 2.55125 -95.53647 969.46066
|
|
6385.0000 -102.01554 -95.34669 6.66885 2.55621 -95.47559 992.72921
|
|
6390.0000 -100.32068 -93.47488 6.84580 2.63128 -94.55422 1069.02371
|
|
6395.0000 -99.46317 -93.70328 5.75989 2.74255 -93.18850 1104.82738
|
|
6400.0000 -101.98689 -96.53961 5.44728 2.54945 -95.55859 949.96038
|
|
6405.0000 -101.97244 -97.07601 4.89644 2.48337 -96.36961 924.90388
|
|
6410.0000 -102.25920 -97.11571 5.14348 2.43723 -96.93597 858.43498
|
|
6415.0000 -101.37036 -95.71091 5.65945 2.42906 -97.03619 890.47142
|
|
6420.0000 -101.54039 -95.86525 5.67514 2.57216 -95.27984 992.26587
|
|
6425.0000 -101.59403 -96.73275 4.86129 2.52582 -95.84857 978.10740
|
|
6430.0000 -101.08741 -95.89052 5.19690 2.48170 -96.39014 910.21875
|
|
6435.0000 -100.87370 -94.52188 6.35182 2.60299 -94.90144 1040.90613
|
|
6440.0000 -100.69498 -95.25557 5.43941 2.55097 -95.53996 977.77735
|
|
6445.0000 -101.70477 -95.72225 5.98252 2.51624 -95.96623 942.33704
|
|
6450.0000 -100.43373 -96.34351 4.09022 2.56791 -95.33196 995.94531
|
|
6455.0000 -101.04898 -94.86304 6.18594 2.55344 -95.50953 970.15103
|
|
6460.0000 -100.57072 -95.87517 4.69554 2.47496 -96.47282 932.35540
|
|
6465.0000 -102.00946 -96.58745 5.42200 2.49765 -96.19432 943.97840
|
|
6470.0000 -100.48130 -95.80771 4.67359 2.50997 -96.04308 928.74186
|
|
6475.0000 -102.03913 -97.07944 4.95969 2.47709 -96.44665 880.20595
|
|
6480.0000 -101.36008 -95.98390 5.37618 2.50088 -96.15467 943.57112
|
|
6485.0000 -100.86013 -95.27708 5.58305 2.55628 -95.47478 1006.07632
|
|
6490.0000 -100.90033 -94.24012 6.66021 2.61311 -94.77720 1025.03404
|
|
6495.0000 -100.49249 -95.31225 5.18024 2.65308 -94.28669 1084.15351
|
|
6500.0000 -99.11425 -94.09410 5.02015 2.54752 -95.58224 982.89887
|
|
MELTING PROCESS: loop number 27 T-loop= 1005.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1005.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.64614 3.80048 -0.37680
|
|
force_rgl> df(natom) 1.89109 -0.54168 -3.03173
|
|
6505.0000 -101.42502 -95.42741 5.99761 2.58896 -95.07368 996.18653
|
|
6510.0000 -100.19547 -94.60027 5.59519 2.59038 -95.05622 1019.86942
|
|
6515.0000 -101.42183 -96.13178 5.29005 2.50652 -96.08543 916.66527
|
|
6520.0000 -100.82114 -95.01740 5.80374 2.60016 -94.93620 1024.85311
|
|
6525.0000 -101.60927 -96.13324 5.47603 2.49072 -96.27944 951.06976
|
|
6530.0000 -100.86641 -95.68790 5.17851 2.51225 -96.01516 928.26294
|
|
6535.0000 -100.20976 -94.86548 5.34428 2.56213 -95.40294 996.54986
|
|
6540.0000 -101.91425 -95.99406 5.92020 2.49413 -96.23757 933.76794
|
|
6545.0000 -100.54883 -94.72077 5.82806 2.55381 -95.50504 961.05002
|
|
6550.0000 -101.15763 -95.33196 5.82566 2.56953 -95.31206 978.26635
|
|
6555.0000 -100.28940 -95.27287 5.01654 2.52423 -95.86817 949.34138
|
|
6560.0000 -101.04033 -95.17277 5.86756 2.57911 -95.19455 979.23137
|
|
6565.0000 -102.46562 -95.08998 7.37564 2.57724 -95.21743 1001.42198
|
|
6570.0000 -100.18625 -95.00462 5.18163 2.63799 -94.47179 1049.99481
|
|
6575.0000 -100.23262 -94.24239 5.99023 2.59525 -94.99648 1019.78230
|
|
6580.0000 -100.94660 -95.47468 5.47192 2.58563 -95.11448 1024.42987
|
|
6585.0000 -99.85709 -94.95200 4.90509 2.59527 -94.99615 981.53426
|
|
6590.0000 -99.44930 -94.20239 5.24692 2.63367 -94.52491 1039.93222
|
|
6595.0000 -100.07365 -95.13650 4.93715 2.60824 -94.83693 1047.65443
|
|
6600.0000 -101.05112 -94.72919 6.32193 2.62497 -94.63170 1056.21573
|
|
6605.0000 -100.72095 -96.28424 4.43670 2.52932 -95.80561 978.50395
|
|
6610.0000 -101.05685 -94.68277 6.37408 2.53097 -95.78543 988.32312
|
|
6615.0000 -101.11668 -95.16215 5.95453 2.52798 -95.82211 963.92135
|
|
6620.0000 -99.51126 -94.03150 5.47976 2.56426 -95.37681 965.97883
|
|
6625.0000 -100.83600 -94.38563 6.45037 2.71093 -93.57657 1110.17794
|
|
6630.0000 -99.95970 -95.02000 4.93970 2.67100 -94.06674 1010.89107
|
|
6635.0000 -101.28883 -95.12277 6.16606 2.55407 -95.50182 951.07488
|
|
6640.0000 -99.69386 -93.55120 6.14266 2.64931 -94.33291 1051.09721
|
|
6645.0000 -101.13224 -96.12344 5.00880 2.57854 -95.20157 1021.76719
|
|
6650.0000 -102.13684 -96.95918 5.17766 2.48027 -96.40773 920.42349
|
|
6655.0000 -101.95933 -96.70919 5.25014 2.48432 -96.35795 926.24522
|
|
6660.0000 -100.39459 -93.75875 6.63584 2.58340 -95.14184 1026.37564
|
|
6665.0000 -101.12919 -96.51337 4.61583 2.63967 -94.45127 1029.83596
|
|
6670.0000 -100.54808 -95.28350 5.26458 2.50881 -96.05739 976.92836
|
|
6675.0000 -100.58363 -94.71184 5.87179 2.57089 -95.29539 981.98665
|
|
6680.0000 -100.95737 -95.96183 4.99554 2.58536 -95.11787 1011.07106
|
|
6685.0000 -100.67426 -95.95334 4.72092 2.50127 -96.14989 901.81309
|
|
6690.0000 -100.45939 -94.34668 6.11271 2.61781 -94.71951 1001.21838
|
|
6695.0000 -100.07394 -95.43902 4.63492 2.58232 -95.15511 951.37379
|
|
6700.0000 -102.39221 -96.35783 6.03438 2.53582 -95.72589 982.34141
|
|
6705.0000 -101.83977 -95.68263 6.15714 2.48737 -96.32057 914.66764
|
|
6710.0000 -100.84329 -94.51395 6.32934 2.54049 -95.66858 1005.76853
|
|
6715.0000 -101.12000 -95.54836 5.57164 2.59007 -95.06005 1020.81704
|
|
6720.0000 -101.41230 -96.05821 5.35408 2.61162 -94.79552 1005.21679
|
|
6725.0000 -101.64660 -96.24296 5.40365 2.54818 -95.57420 938.51096
|
|
6730.0000 -102.52297 -97.10331 5.41966 2.47830 -96.43181 920.14495
|
|
6735.0000 -101.12098 -95.04555 6.07543 2.47408 -96.48366 950.51749
|
|
6740.0000 -98.94376 -93.20721 5.73655 2.63517 -94.50642 1042.08261
|
|
6745.0000 -100.08821 -94.16317 5.92503 2.74198 -93.19547 1129.63661
|
|
6750.0000 -100.00620 -93.98314 6.02305 2.67216 -94.05245 1108.26910
|
|
MELTING PROCESS: loop number 28 T-loop= 1030.0000000000000
|
|
main_MD> interactions number 28 at Temperature= 1030.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38612 1.56448 3.40555
|
|
force_rgl> df(natom) 0.76775 -0.08140 0.86112
|
|
6755.0000 -99.62817 -94.05201 5.57616 2.64567 -94.37762 1044.30178
|
|
6760.0000 -99.46219 -94.11463 5.34756 2.74143 -93.20221 1123.83509
|
|
6765.0000 -101.53070 -95.61442 5.91627 2.55489 -95.49175 978.96612
|
|
6770.0000 -98.91001 -92.85433 6.05568 2.62680 -94.60921 1073.84167
|
|
6775.0000 -100.15357 -94.12240 6.03116 2.70250 -93.68011 1104.56064
|
|
6780.0000 -99.04789 -92.69855 6.34934 2.66473 -94.14362 1052.71021
|
|
6785.0000 -100.97830 -95.27928 5.69902 2.65070 -94.31589 1063.50873
|
|
6790.0000 -100.72955 -94.75630 5.97325 2.60856 -94.83308 1040.10281
|
|
6795.0000 -100.36094 -95.03032 5.33062 2.56044 -95.42366 990.74070
|
|
6800.0000 -100.86639 -95.36881 5.49758 2.57869 -95.19971 984.85186
|
|
6805.0000 -100.68040 -94.17043 6.50997 2.63964 -94.45155 1019.36160
|
|
6810.0000 -100.39724 -95.56435 4.83289 2.60240 -94.90873 983.05477
|
|
6815.0000 -100.39417 -94.14651 6.24766 2.56902 -95.31841 988.59731
|
|
6820.0000 -99.47062 -94.56456 4.90606 2.65234 -94.29568 1034.20111
|
|
6825.0000 -99.50684 -94.84270 4.66413 2.61408 -94.76534 997.72687
|
|
6830.0000 -99.66601 -94.27420 5.39181 2.64356 -94.40347 997.91932
|
|
6835.0000 -99.03638 -94.25396 4.78242 2.66606 -94.12735 1039.74917
|
|
6840.0000 -100.21933 -93.62195 6.59738 2.65062 -94.31687 1008.10507
|
|
6845.0000 -99.50516 -93.85791 5.64724 2.73190 -93.31927 1140.04885
|
|
6850.0000 -100.56002 -94.26334 6.29668 2.64962 -94.32911 1032.07487
|
|
6855.0000 -100.57281 -95.23710 5.33571 2.61190 -94.79202 1026.27730
|
|
6860.0000 -101.05923 -96.30801 4.75122 2.54085 -95.66416 937.54636
|
|
6865.0000 -99.82793 -93.69241 6.13552 2.60420 -94.88656 987.09387
|
|
6870.0000 -99.37980 -92.72997 6.64983 2.75534 -93.03153 1124.95735
|
|
6875.0000 -98.85321 -93.90871 4.94450 2.69828 -93.73182 1053.26630
|
|
6880.0000 -101.35554 -95.76713 5.58840 2.56035 -95.42482 972.37064
|
|
6885.0000 -100.45112 -95.14422 5.30691 2.54112 -95.66083 942.89382
|
|
6890.0000 -100.97255 -94.45467 6.51788 2.62342 -94.65071 1011.82966
|
|
6895.0000 -99.79618 -93.93953 5.85666 2.68006 -93.95554 1071.29811
|
|
6900.0000 -99.39814 -93.67765 5.72049 2.74757 -93.12694 1126.20302
|
|
6905.0000 -101.52862 -96.42879 5.09983 2.61945 -94.69941 1032.21304
|
|
6910.0000 -101.71272 -95.90966 5.80307 2.51134 -96.02638 917.56520
|
|
6915.0000 -101.22586 -95.25130 5.97456 2.51404 -95.99316 957.35434
|
|
6920.0000 -100.06128 -94.81475 5.24653 2.57416 -95.25524 975.53154
|
|
6925.0000 -99.78704 -93.89551 5.89153 2.64260 -94.41522 1050.47852
|
|
6930.0000 -100.81049 -95.09764 5.71285 2.65439 -94.27049 1034.72721
|
|
6935.0000 -100.06008 -95.52207 4.53801 2.58348 -95.14085 961.96884
|
|
6940.0000 -100.44441 -94.93549 5.50892 2.56053 -95.42253 935.56680
|
|
6945.0000 -102.17773 -96.10050 6.07724 2.57067 -95.29816 974.91234
|
|
6950.0000 -101.27474 -95.75446 5.52028 2.52476 -95.86162 1005.47863
|
|
6955.0000 -100.31616 -94.61087 5.70529 2.55607 -95.47731 955.92065
|
|
6960.0000 -102.43327 -95.54593 6.88734 2.57359 -95.26223 1029.88807
|
|
6965.0000 -98.76506 -93.18818 5.57688 2.61475 -94.75707 1046.57095
|
|
6970.0000 -98.95827 -92.01466 6.94361 2.76518 -92.91075 1089.30509
|
|
6975.0000 -100.63861 -93.90296 6.73565 2.79989 -92.48473 1186.23514
|
|
6980.0000 -100.05391 -94.55013 5.50377 2.62986 -94.57162 1032.75245
|
|
6985.0000 -99.26596 -94.24688 5.01908 2.65437 -94.27077 1057.30484
|
|
6990.0000 -100.67223 -94.19628 6.47594 2.63406 -94.52013 1049.82195
|
|
6995.0000 -100.40516 -95.49665 4.90851 2.62348 -94.64993 1025.94089
|
|
7000.0000 -101.53957 -95.68678 5.85279 2.56764 -95.33527 1004.07870
|
|
MELTING PROCESS: loop number 29 T-loop= 1055.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1055.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.22525 0.49070 5.62830
|
|
force_rgl> df(natom) 1.61675 -0.32831 -4.02572
|
|
7005.0000 -101.67586 -95.49823 6.17762 2.58436 -95.13003 1029.25207
|
|
7010.0000 -99.64522 -94.96295 4.68226 2.55235 -95.52294 951.09933
|
|
7015.0000 -100.37305 -94.06813 6.30492 2.69541 -93.76713 1085.53130
|
|
7020.0000 -100.19185 -94.15185 6.04000 2.68975 -93.83655 1050.27368
|
|
7025.0000 -98.99787 -93.62163 5.37624 2.75465 -93.04001 1074.39577
|
|
7030.0000 -100.61014 -94.43565 6.17449 2.69633 -93.75584 1086.85715
|
|
7035.0000 -101.14360 -94.31940 6.82420 2.58752 -95.09132 1028.62435
|
|
7040.0000 -98.85264 -93.19026 5.66238 2.66981 -94.08133 1106.37223
|
|
7045.0000 -99.87660 -93.73218 6.14442 2.74144 -93.20206 1115.53349
|
|
7050.0000 -99.33198 -93.18491 6.14707 2.70291 -93.67506 1128.37262
|
|
7055.0000 -100.39243 -93.15143 7.24099 2.67946 -93.96287 1046.99071
|
|
7060.0000 -99.85588 -92.87003 6.98585 2.85395 -91.82122 1223.80163
|
|
7065.0000 -98.99253 -92.63619 6.35634 2.82046 -92.23225 1164.24925
|
|
7070.0000 -99.21632 -93.18070 6.03561 2.69126 -93.81802 1067.09700
|
|
7075.0000 -98.85608 -93.09762 5.75846 2.78816 -92.62869 1122.88126
|
|
7080.0000 -99.62508 -94.83461 4.79047 2.66594 -94.12878 1035.14846
|
|
7085.0000 -100.92388 -94.01416 6.90973 2.60287 -94.90294 1013.47024
|
|
7090.0000 -100.06875 -92.59435 7.47439 2.68252 -93.92530 1157.13051
|
|
7095.0000 -98.89883 -91.89185 7.00697 2.82556 -92.16968 1189.59165
|
|
7100.0000 -97.98551 -92.24821 5.73730 2.84056 -91.98559 1180.21247
|
|
7105.0000 -98.83649 -92.52237 6.31412 2.78245 -92.69882 1076.63243
|
|
7110.0000 -98.21052 -92.07869 6.13183 2.85656 -91.78916 1196.22658
|
|
7115.0000 -96.42993 -90.53888 5.89105 2.91052 -91.12681 1212.50153
|
|
7120.0000 -98.92108 -93.26429 5.65679 2.82141 -92.22056 1193.15872
|
|
7125.0000 -99.25587 -93.03784 6.21803 2.74750 -93.12777 1122.15221
|
|
7130.0000 -99.48010 -93.24306 6.23705 2.74518 -93.15624 1143.35493
|
|
7135.0000 -100.02809 -93.67893 6.34917 2.67026 -94.07576 1045.55893
|
|
7140.0000 -99.32505 -92.79609 6.52896 2.79154 -92.58723 1117.07289
|
|
7145.0000 -99.39962 -93.24922 6.15040 2.72775 -93.37017 1083.30558
|
|
7150.0000 -99.40445 -94.42220 4.98225 2.65371 -94.27884 1081.99179
|
|
7155.0000 -100.54500 -94.66357 5.88143 2.62095 -94.68105 999.40827
|
|
7160.0000 -99.98148 -93.96333 6.01815 2.61826 -94.71396 996.49307
|
|
7165.0000 -101.43988 -96.39684 5.04304 2.54192 -95.65105 939.92201
|
|
7170.0000 -100.51578 -94.62998 5.88580 2.56819 -95.32856 970.90819
|
|
7175.0000 -100.64147 -94.34979 6.29168 2.61934 -94.70074 1071.92179
|
|
7180.0000 -101.17792 -95.12340 6.05451 2.61368 -94.77025 1035.36928
|
|
7185.0000 -99.92253 -94.71098 5.21155 2.58018 -95.18142 972.72068
|
|
7190.0000 -101.12282 -94.92334 6.19948 2.60878 -94.83041 1037.40884
|
|
7195.0000 -100.15013 -94.91001 5.24012 2.58256 -95.15219 1012.98369
|
|
7200.0000 -100.03727 -93.35391 6.68337 2.61882 -94.70714 1012.93151
|
|
7205.0000 -99.74460 -94.08472 5.65988 2.68350 -93.91329 1107.18937
|
|
7210.0000 -99.70081 -94.02851 5.67230 2.77445 -92.79698 1192.92076
|
|
7215.0000 -99.14188 -93.78983 5.35205 2.66396 -94.15306 1029.22097
|
|
7220.0000 -99.43066 -93.75841 5.67224 2.67809 -93.97965 1053.75601
|
|
7225.0000 -101.30445 -95.57976 5.72468 2.57713 -95.21881 987.92347
|
|
7230.0000 -99.31502 -93.91010 5.40492 2.57871 -95.19942 1015.55742
|
|
7235.0000 -98.79632 -92.40357 6.39276 2.83419 -92.06374 1169.63358
|
|
7240.0000 -98.87579 -93.43789 5.43790 2.73550 -93.27502 1123.49098
|
|
7245.0000 -101.47638 -95.26496 6.21142 2.63385 -94.52266 1026.97924
|
|
7250.0000 -100.72586 -96.29113 4.43474 2.50695 -96.08023 938.98591
|
|
MELTING PROCESS: loop number 30 T-loop= 1080.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1080.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.61475 2.00390 -3.38114
|
|
force_rgl> df(natom) -0.42856 -3.43558 2.73335
|
|
7255.0000 -100.82700 -93.92650 6.90050 2.60678 -94.85493 971.07117
|
|
7260.0000 -100.24373 -95.13177 5.11196 2.66176 -94.18013 1067.89231
|
|
7265.0000 -98.97730 -93.21513 5.76218 2.61628 -94.73831 1030.50139
|
|
7270.0000 -101.49331 -95.23099 6.26232 2.62422 -94.64091 1065.35247
|
|
7275.0000 -101.56102 -95.36507 6.19595 2.52547 -95.85284 962.89345
|
|
7280.0000 -100.28423 -94.44441 5.83981 2.61385 -94.76813 1033.19445
|
|
7285.0000 -100.76159 -93.27722 7.48437 2.75766 -93.00305 1094.82105
|
|
7290.0000 -98.84746 -92.81523 6.03223 2.79159 -92.58664 1134.92468
|
|
7295.0000 -99.74673 -94.18101 5.56572 2.65553 -94.25650 1082.09655
|
|
7300.0000 -100.05795 -94.42952 5.62843 2.62745 -94.60120 1025.61209
|
|
7305.0000 -99.63868 -93.84672 5.79196 2.73021 -93.33997 1156.28064
|
|
7310.0000 -99.76712 -93.07122 6.69590 2.70466 -93.65359 1122.35597
|
|
7315.0000 -98.66172 -94.14656 4.51516 2.77569 -92.78171 1148.19429
|
|
7320.0000 -99.63554 -94.38374 5.25180 2.67827 -93.97741 1057.98730
|
|
7325.0000 -99.74000 -93.10278 6.63721 2.67644 -93.99995 1010.87242
|
|
7330.0000 -101.73297 -94.88357 6.84940 2.73688 -93.25813 1158.06727
|
|
7335.0000 -100.56460 -94.61291 5.95169 2.62722 -94.60406 1038.10236
|
|
7340.0000 -99.31030 -93.93990 5.37040 2.67616 -94.00334 1070.46651
|
|
7345.0000 -99.77089 -94.41603 5.35486 2.74299 -93.18312 1120.00449
|
|
7350.0000 -99.72450 -94.60130 5.12321 2.62415 -94.64171 1022.77134
|
|
7355.0000 -100.43392 -95.40810 5.02581 2.55165 -95.53160 989.98926
|
|
7360.0000 -101.28402 -96.40537 4.87865 2.56307 -95.39134 1000.95821
|
|
7365.0000 -100.82649 -95.23048 5.59600 2.55020 -95.54939 974.79143
|
|
7370.0000 -98.92406 -93.06010 5.86395 2.70796 -93.61310 1086.03278
|
|
7375.0000 -100.18046 -93.76185 6.41861 2.63076 -94.56054 1044.35252
|
|
7380.0000 -99.13467 -92.28656 6.84811 2.73247 -93.31223 1131.80866
|
|
7385.0000 -99.83496 -94.37023 5.46473 2.75220 -93.07005 1158.56445
|
|
7390.0000 -99.66826 -91.65264 8.01562 2.73411 -93.29204 1126.34380
|
|
7395.0000 -100.54385 -94.22450 6.31935 2.71158 -93.56867 1080.80330
|
|
7400.0000 -100.24393 -93.77969 6.46425 2.76054 -92.96773 1132.93121
|
|
7405.0000 -100.71455 -94.70378 6.01078 2.62641 -94.61394 1059.09419
|
|
7410.0000 -100.35724 -94.47120 5.88603 2.60812 -94.83849 1051.09676
|
|
7415.0000 -100.97108 -95.51657 5.45450 2.60754 -94.84554 1051.14262
|
|
7420.0000 -99.51529 -93.88984 5.62544 2.65532 -94.25908 1070.09375
|
|
7425.0000 -100.44178 -92.25460 8.18718 2.75140 -93.07992 1111.88137
|
|
7430.0000 -98.50353 -91.14527 7.35826 2.85930 -91.75548 1224.68165
|
|
7435.0000 -99.72350 -93.51942 6.20408 2.83668 -92.03312 1210.93729
|
|
7440.0000 -99.56927 -94.36748 5.20179 2.67335 -94.03783 1056.95547
|
|
7445.0000 -99.66086 -94.04359 5.61728 2.66385 -94.15450 1029.97249
|
|
7450.0000 -100.62904 -95.78357 4.84547 2.65003 -94.32407 1071.72158
|
|
7455.0000 -99.10238 -93.53118 5.57120 2.61517 -94.75191 1015.47698
|
|
7460.0000 -99.18562 -92.44901 6.73662 2.78379 -92.68235 1148.70638
|
|
7465.0000 -99.43366 -93.97602 5.45764 2.65055 -94.31771 1030.92644
|
|
7470.0000 -100.39591 -93.29607 7.09984 2.71435 -93.53462 1093.66201
|
|
7475.0000 -99.44887 -92.81855 6.63032 2.71797 -93.49017 1112.01805
|
|
7480.0000 -99.18686 -92.90389 6.28298 2.74799 -93.12170 1133.39768
|
|
7485.0000 -99.56814 -93.26662 6.30151 2.77165 -92.83132 1123.30017
|
|
7490.0000 -99.33313 -91.36534 7.96778 2.79027 -92.60284 1130.85168
|
|
7495.0000 -98.21668 -92.07710 6.13958 2.82104 -92.22515 1158.08855
|
|
7500.0000 -99.01537 -93.20975 5.80562 2.78865 -92.62265 1172.21718
|
|
MELTING PROCESS: loop number 31 T-loop= 1105.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1105.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.29625 -3.02177 1.33654
|
|
force_rgl> df(natom) 0.30332 -5.31001 3.13668
|
|
7505.0000 -98.80009 -92.87768 5.92240 2.75322 -93.05752 1133.77276
|
|
7510.0000 -101.73152 -94.92716 6.80436 2.70640 -93.63214 1097.53641
|
|
7515.0000 -99.81035 -92.95383 6.85652 2.69011 -93.83211 1047.84416
|
|
7520.0000 -98.39375 -92.31577 6.07798 2.82016 -92.23595 1233.58989
|
|
7525.0000 -100.20407 -93.48377 6.72031 2.76606 -92.89993 1135.53928
|
|
7530.0000 -100.23967 -93.36114 6.87854 2.78497 -92.66780 1186.53642
|
|
7535.0000 -100.35259 -94.26310 6.08949 2.71232 -93.55955 1101.12252
|
|
7540.0000 -99.80282 -92.62499 7.17783 2.74628 -93.14270 1113.07139
|
|
7545.0000 -99.52142 -92.80724 6.71418 2.76046 -92.96864 1123.70245
|
|
7550.0000 -99.52737 -93.83018 5.69719 2.69989 -93.71215 1127.70623
|
|
7555.0000 -98.92816 -91.76065 7.16751 2.76905 -92.86326 1116.91046
|
|
7560.0000 -99.46624 -92.34250 7.12374 2.77797 -92.75370 1182.74265
|
|
7565.0000 -99.73424 -93.32309 6.41116 2.76940 -92.85899 1126.40656
|
|
7570.0000 -99.18765 -92.71996 6.46769 2.74516 -93.15645 1106.22973
|
|
7575.0000 -100.40368 -94.32478 6.07890 2.79059 -92.59890 1198.93999
|
|
7580.0000 -99.14822 -93.32181 5.82641 2.71789 -93.49118 1123.27745
|
|
7585.0000 -100.37964 -94.35873 6.02090 2.66764 -94.10795 1060.44339
|
|
7590.0000 -101.03942 -95.43021 5.60922 2.62343 -94.65051 1008.96776
|
|
7595.0000 -101.87756 -96.97127 4.90630 2.50773 -96.07060 963.68646
|
|
7600.0000 -100.30944 -96.14206 4.16738 2.45951 -96.66247 885.17510
|
|
7605.0000 -98.78719 -93.54210 5.24509 2.63582 -94.49847 1041.04853
|
|
7610.0000 -100.37942 -93.63221 6.74721 2.69953 -93.71651 1104.51426
|
|
7615.0000 -98.84683 -92.75976 6.08707 2.75817 -92.99672 1173.01770
|
|
7620.0000 -100.39623 -92.91848 7.47775 2.69759 -93.74035 1132.04406
|
|
7625.0000 -101.80510 -95.84407 5.96103 2.65797 -94.22656 1079.88235
|
|
7630.0000 -100.46374 -93.71541 6.74833 2.58879 -95.07569 1024.91498
|
|
7635.0000 -98.58693 -93.76897 4.81796 2.73520 -93.27869 1151.94948
|
|
7640.0000 -100.26247 -93.49452 6.76796 2.72806 -93.36637 1110.66670
|
|
7645.0000 -99.76127 -94.92911 4.83216 2.67874 -93.97164 1106.30699
|
|
7650.0000 -99.08518 -93.19042 5.89476 2.69019 -93.83113 1052.31848
|
|
7655.0000 -100.74264 -94.38427 6.35837 2.65613 -94.24917 1047.08892
|
|
7660.0000 -100.35994 -92.41053 7.94941 2.74025 -93.21677 1146.96518
|
|
7665.0000 -98.98124 -92.00787 6.97336 2.78103 -92.71622 1135.87380
|
|
7670.0000 -99.46813 -94.01170 5.45644 2.70326 -93.67072 1116.22622
|
|
7675.0000 -99.16741 -92.12167 7.04575 2.71259 -93.55621 1105.00099
|
|
7680.0000 -98.30634 -91.07782 7.22851 2.79623 -92.52970 1172.98832
|
|
7685.0000 -98.67330 -93.20336 5.46994 2.82644 -92.15883 1146.30118
|
|
7690.0000 -99.18289 -92.63401 6.54888 2.79169 -92.58538 1109.25320
|
|
7695.0000 -100.63957 -93.09100 7.54857 2.76573 -92.90397 1106.65887
|
|
7700.0000 -98.73155 -93.69732 5.03423 2.72390 -93.41736 1079.74074
|
|
7705.0000 -101.71962 -96.87026 4.84936 2.63787 -94.47330 1092.25664
|
|
7710.0000 -101.13455 -95.72612 5.40843 2.48704 -96.32454 937.55258
|
|
7715.0000 -99.23352 -93.69763 5.53589 2.67731 -93.98929 1080.34748
|
|
7720.0000 -100.41474 -95.45479 4.95994 2.62880 -94.58466 999.24426
|
|
7725.0000 -99.61602 -93.03828 6.57774 2.66006 -94.20099 1088.18362
|
|
7730.0000 -100.70965 -94.63845 6.07120 2.69193 -93.80976 1100.57085
|
|
7735.0000 -99.21762 -93.89282 5.32480 2.69120 -93.81874 1047.00102
|
|
7740.0000 -100.49324 -95.81747 4.67576 2.62208 -94.66712 1028.93113
|
|
7745.0000 -99.91599 -94.65099 5.26499 2.56871 -95.32213 1008.40157
|
|
7750.0000 -101.25611 -95.66421 5.59189 2.57068 -95.29803 1001.00020
|
|
MELTING PROCESS: loop number 32 T-loop= 1130.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1130.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.02358 1.01174 2.48061
|
|
force_rgl> df(natom) 1.45072 1.38366 -2.43260
|
|
7755.0000 -100.41377 -94.55846 5.85531 2.62993 -94.57079 1050.76619
|
|
7760.0000 -99.93871 -93.24882 6.68989 2.76036 -92.96986 1152.00423
|
|
7765.0000 -98.89211 -92.40332 6.48878 2.80078 -92.47382 1219.76079
|
|
7770.0000 -99.59218 -93.45449 6.13769 2.77582 -92.78012 1180.94719
|
|
7775.0000 -97.90247 -92.74989 5.15258 2.75677 -93.01393 1112.72116
|
|
7780.0000 -98.69857 -92.04886 6.64971 2.80240 -92.45392 1221.69177
|
|
7785.0000 -98.68788 -93.22912 5.45876 2.74631 -93.14237 1141.15602
|
|
7790.0000 -99.20952 -92.83803 6.37149 2.78314 -92.69029 1150.03279
|
|
7795.0000 -97.76342 -91.74466 6.01876 2.85867 -91.76324 1176.96229
|
|
7800.0000 -98.36852 -91.02043 7.34809 2.92126 -90.99503 1211.99978
|
|
7805.0000 -98.80854 -91.67056 7.13798 2.96102 -90.50702 1309.79271
|
|
7810.0000 -99.66803 -94.16368 5.50435 2.76657 -92.89374 1133.30889
|
|
7815.0000 -100.16710 -93.17625 6.99085 2.60404 -94.88859 985.75799
|
|
7820.0000 -100.54504 -95.20963 5.33541 2.66400 -94.15263 1105.90739
|
|
7825.0000 -99.02538 -93.87673 5.14865 2.63037 -94.56537 1036.98439
|
|
7830.0000 -100.28524 -94.51907 5.76617 2.66720 -94.11328 1074.33918
|
|
7835.0000 -99.60640 -92.88196 6.72444 2.71020 -93.58551 1111.17770
|
|
7840.0000 -99.05691 -92.60803 6.44888 2.81754 -92.26813 1205.28269
|
|
7845.0000 -100.73167 -94.70330 6.02836 2.73396 -93.29394 1145.02241
|
|
7850.0000 -101.34202 -96.22456 5.11746 2.55730 -95.46226 993.13713
|
|
7855.0000 -100.77847 -95.36961 5.40886 2.54848 -95.57050 973.41008
|
|
7860.0000 -99.00266 -93.34307 5.65959 2.62871 -94.58573 1064.21233
|
|
7865.0000 -100.74863 -95.05134 5.69729 2.68640 -93.87764 1116.19485
|
|
7870.0000 -99.92517 -95.07775 4.84742 2.61212 -94.78934 1042.63188
|
|
7875.0000 -100.82877 -94.25191 6.57687 2.62809 -94.59339 1018.88937
|
|
7880.0000 -99.17726 -94.01531 5.16195 2.64671 -94.36480 1053.15174
|
|
7885.0000 -100.08386 -94.08977 5.99409 2.67564 -94.00977 1068.96504
|
|
7890.0000 -99.30440 -93.94560 5.35880 2.61076 -94.80608 1024.43244
|
|
7895.0000 -99.45248 -94.38794 5.06454 2.64889 -94.33812 1049.18781
|
|
7900.0000 -100.63653 -94.28434 6.35218 2.63861 -94.46428 1051.98637
|
|
7905.0000 -100.01460 -92.59914 7.41546 2.64021 -94.44459 1032.55367
|
|
7910.0000 -99.21696 -92.84339 6.37358 2.77778 -92.75603 1174.02303
|
|
7915.0000 -98.27095 -91.80234 6.46861 2.80464 -92.42638 1168.22274
|
|
7920.0000 -98.26521 -93.33671 4.92851 2.79207 -92.58065 1149.19559
|
|
7925.0000 -97.81766 -92.05305 5.76462 2.78300 -92.69198 1126.84986
|
|
7930.0000 -99.79059 -94.36965 5.42093 2.75086 -93.08655 1091.97575
|
|
7935.0000 -99.10800 -92.07989 7.02811 2.75495 -93.03631 1116.72703
|
|
7940.0000 -99.40331 -91.80211 7.60120 2.89352 -91.33554 1196.37118
|
|
7945.0000 -98.80055 -92.76630 6.03425 2.78481 -92.66977 1165.84287
|
|
7950.0000 -99.75721 -93.15787 6.59934 2.75130 -93.08107 1070.56224
|
|
7955.0000 -98.59013 -92.46031 6.12982 2.74675 -93.13689 1147.62461
|
|
7960.0000 -98.90864 -91.86712 7.04153 2.83104 -92.10243 1262.50320
|
|
7965.0000 -97.75061 -90.29045 7.46016 2.86543 -91.68032 1187.21414
|
|
7970.0000 -97.93831 -90.95828 6.98003 2.95862 -90.53651 1327.55955
|
|
7975.0000 -97.30777 -90.61190 6.69587 2.92047 -91.00469 1249.52649
|
|
7980.0000 -98.61719 -91.14106 7.47613 2.90745 -91.16460 1270.89164
|
|
7985.0000 -99.07175 -93.25611 5.81564 2.80892 -92.37383 1203.55407
|
|
7990.0000 -96.78853 -90.36168 6.42685 2.90257 -91.22439 1211.46070
|
|
7995.0000 -98.62197 -92.66487 5.95710 2.91074 -91.12422 1289.39417
|
|
8000.0000 -98.22500 -91.79361 6.43139 2.80545 -92.41648 1120.96941
|
|
MELTING PROCESS: loop number 33 T-loop= 1155.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1155.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.44546 0.37880 2.33261
|
|
force_rgl> df(natom) -4.69093 -2.34394 0.47222
|
|
8005.0000 -99.69189 -92.48204 7.20985 2.87106 -91.61122 1190.15441
|
|
8010.0000 -100.40454 -94.96545 5.43909 2.76726 -92.88527 1154.14489
|
|
8015.0000 -99.49895 -92.45986 7.03909 2.67814 -93.97907 1033.95565
|
|
8020.0000 -97.43034 -90.51336 6.91698 2.87305 -91.58676 1238.29190
|
|
8025.0000 -98.52256 -91.64830 6.87426 2.88895 -91.39163 1230.20314
|
|
8030.0000 -98.26228 -92.71850 5.54378 2.81124 -92.34544 1175.16158
|
|
8035.0000 -98.78619 -91.74080 7.04539 2.90205 -91.23079 1235.47391
|
|
8040.0000 -98.26089 -90.91695 7.34394 2.89560 -91.30997 1235.74268
|
|
8045.0000 -97.15306 -89.84363 7.30943 2.99765 -90.05745 1328.90030
|
|
8050.0000 -97.47749 -91.52488 5.95261 2.95254 -90.61118 1246.26579
|
|
8055.0000 -98.37258 -92.87528 5.49729 2.80380 -92.43672 1127.50936
|
|
8060.0000 -99.32030 -94.01400 5.30630 2.72585 -93.39347 1099.91532
|
|
8065.0000 -99.42404 -93.11193 6.31212 2.71122 -93.57303 1089.25850
|
|
8070.0000 -98.28422 -91.29154 6.99268 2.76228 -92.94638 1166.54716
|
|
8075.0000 -99.59610 -93.71841 5.87769 2.79871 -92.49919 1159.10471
|
|
8080.0000 -100.00032 -93.92220 6.07812 2.72033 -93.46119 1147.73742
|
|
8085.0000 -100.48456 -94.74602 5.73853 2.64202 -94.42243 1033.16157
|
|
8090.0000 -98.87176 -92.30905 6.56271 2.80502 -92.42173 1166.71375
|
|
8095.0000 -99.54260 -91.98229 7.56031 2.76168 -92.95371 1098.01801
|
|
8100.0000 -100.06443 -92.74389 7.32054 2.72475 -93.40703 1101.88562
|
|
8105.0000 -98.23434 -92.15965 6.07469 2.69781 -93.73768 1069.06635
|
|
8110.0000 -99.45814 -90.46278 8.99536 2.85538 -91.80365 1218.30935
|
|
8115.0000 -98.32963 -91.04833 7.28130 2.93300 -90.85090 1294.12132
|
|
8120.0000 -97.54841 -90.86902 6.67939 2.85845 -91.76597 1215.17661
|
|
8125.0000 -99.79987 -92.22920 7.57067 2.89006 -91.37802 1228.81199
|
|
8130.0000 -99.43893 -92.53109 6.90784 2.80213 -92.45725 1161.64045
|
|
8135.0000 -99.02130 -92.42011 6.60119 2.75394 -93.04874 1159.01961
|
|
8140.0000 -98.29706 -90.34218 7.95488 2.87011 -91.62280 1232.81964
|
|
8145.0000 -98.04838 -94.26344 3.78494 2.84869 -91.88580 1220.69911
|
|
8150.0000 -99.36387 -93.39934 5.96453 2.72935 -93.35048 1116.69843
|
|
8155.0000 -99.91577 -93.69582 6.21995 2.73225 -93.31490 1042.96642
|
|
8160.0000 -97.42111 -91.35452 6.06659 2.81291 -92.32492 1149.48494
|
|
8165.0000 -98.72527 -93.53919 5.18608 2.79057 -92.59917 1184.68439
|
|
8170.0000 -99.59119 -91.40985 8.18134 2.71625 -93.51128 1133.41077
|
|
8175.0000 -98.54719 -92.35903 6.18816 2.79632 -92.52858 1145.59620
|
|
8180.0000 -98.89977 -92.07347 6.82630 2.79297 -92.56971 1177.03465
|
|
8185.0000 -100.33810 -94.33092 6.00718 2.75418 -93.04578 1160.76385
|
|
8190.0000 -99.89723 -92.78039 7.11684 2.74888 -93.11077 1123.77782
|
|
8195.0000 -100.01067 -93.01637 6.99430 2.78959 -92.61116 1193.70933
|
|
8200.0000 -100.54459 -92.93626 7.60833 2.77044 -92.84613 1183.98847
|
|
8205.0000 -98.61264 -93.51631 5.09633 2.71368 -93.54284 1087.08603
|
|
8210.0000 -98.87429 -93.14551 5.72878 2.73561 -93.27370 1132.59538
|
|
8215.0000 -99.70646 -94.23618 5.47028 2.70476 -93.65234 1113.82441
|
|
8220.0000 -101.52056 -94.41125 7.10931 2.70516 -93.64737 1143.07387
|
|
8225.0000 -98.26452 -91.60907 6.65545 2.74110 -93.20630 1131.64763
|
|
8230.0000 -98.00255 -92.06242 5.94013 2.86501 -91.68548 1182.20127
|
|
8235.0000 -98.97179 -91.80819 7.16360 2.83114 -92.10121 1202.81358
|
|
8240.0000 -99.93251 -92.57416 7.35835 2.81450 -92.30543 1184.89641
|
|
8245.0000 -99.84965 -91.85007 7.99958 2.79013 -92.60445 1160.53013
|
|
8250.0000 -99.11537 -92.94070 6.17467 2.81986 -92.23956 1182.84477
|
|
MELTING PROCESS: loop number 34 T-loop= 1180.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1180.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.14338 0.87564 0.51527
|
|
force_rgl> df(natom) -0.61498 -3.02239 -1.44291
|
|
8255.0000 -101.57281 -94.31439 7.25842 2.80507 -92.42108 1158.99146
|
|
8260.0000 -99.19134 -92.64611 6.54523 2.78024 -92.72585 1120.22808
|
|
8265.0000 -98.60127 -92.69403 5.90724 2.78986 -92.60787 1175.91203
|
|
8270.0000 -99.72009 -93.41860 6.30149 2.70473 -93.65269 1135.72431
|
|
8275.0000 -99.76224 -92.15464 7.60760 2.85084 -91.85941 1195.06049
|
|
8280.0000 -97.92873 -90.71569 7.21304 2.86320 -91.70763 1174.11597
|
|
8285.0000 -99.87546 -94.43254 5.44292 2.85465 -91.81262 1210.43443
|
|
8290.0000 -98.86784 -92.77784 6.09000 2.69519 -93.76973 1110.76965
|
|
8295.0000 -99.44762 -92.73998 6.70763 2.79732 -92.51620 1209.90452
|
|
8300.0000 -101.00716 -93.87387 7.13330 2.74331 -93.17915 1127.39582
|
|
8305.0000 -100.32141 -95.08467 5.23674 2.65709 -94.23746 1049.29498
|
|
8310.0000 -99.99775 -93.88526 6.11249 2.67408 -94.02891 1054.15436
|
|
8315.0000 -98.63000 -92.21340 6.41660 2.79502 -92.54452 1166.05568
|
|
8320.0000 -99.21305 -91.56069 7.65236 2.84584 -91.92074 1210.47486
|
|
8325.0000 -97.82475 -89.21880 8.60594 2.99102 -90.13882 1372.17764
|
|
8330.0000 -96.79606 -90.08093 6.71513 2.99653 -90.07120 1333.01664
|
|
8335.0000 -98.34270 -92.02214 6.32056 2.87783 -91.52806 1276.57666
|
|
8340.0000 -99.44532 -92.05431 7.39101 2.84494 -91.93183 1207.50105
|
|
8345.0000 -99.23853 -93.81145 5.42708 2.75891 -92.98767 1180.96240
|
|
8350.0000 -97.73419 -90.54393 7.19026 2.81838 -92.25773 1147.32151
|
|
8355.0000 -99.20028 -92.57804 6.62224 2.89281 -91.34429 1224.30953
|
|
8360.0000 -99.98799 -93.20975 6.77825 2.73742 -93.25143 1097.42863
|
|
8365.0000 -98.92035 -91.58281 7.33754 2.86092 -91.73571 1191.92292
|
|
8370.0000 -98.63010 -91.07298 7.55712 2.90262 -91.22381 1252.19771
|
|
8375.0000 -99.78070 -92.50793 7.27277 2.82806 -92.13894 1179.33182
|
|
8380.0000 -99.46888 -93.84776 5.62112 2.71567 -93.51847 1120.01240
|
|
8385.0000 -96.99474 -90.84368 6.15105 2.87949 -91.50773 1205.96010
|
|
8390.0000 -100.60417 -92.69444 7.90973 2.77229 -92.82343 1173.85735
|
|
8395.0000 -99.53542 -92.82533 6.71009 2.78379 -92.68229 1133.87746
|
|
8400.0000 -99.53626 -92.88833 6.64792 2.73469 -93.28494 1123.53396
|
|
8405.0000 -99.29265 -93.72697 5.56568 2.71711 -93.50075 1116.84750
|
|
8410.0000 -100.13903 -93.77621 6.36281 2.70091 -93.69961 1100.45297
|
|
8415.0000 -100.02411 -93.28971 6.73439 2.74076 -93.21052 1153.74587
|
|
8420.0000 -100.26358 -94.55945 5.70413 2.66623 -94.12519 1102.44134
|
|
8425.0000 -99.86473 -94.13731 5.72741 2.68534 -93.89064 1107.70133
|
|
8430.0000 -99.10591 -92.56106 6.54485 2.75417 -93.04587 1117.27456
|
|
8435.0000 -98.92820 -91.57068 7.35752 2.87432 -91.57120 1245.40375
|
|
8440.0000 -100.13447 -94.23185 5.90263 2.78182 -92.70651 1176.94567
|
|
8445.0000 -100.39119 -93.65946 6.73173 2.66113 -94.18777 1053.95789
|
|
8450.0000 -97.85217 -92.16770 5.68448 2.74186 -93.19695 1141.89604
|
|
8455.0000 -97.55746 -90.88151 6.67595 2.95447 -90.58739 1265.29232
|
|
8460.0000 -98.11567 -90.62835 7.48733 2.97231 -90.36847 1305.82152
|
|
8465.0000 -99.57644 -92.81733 6.75911 2.83093 -92.10368 1169.53028
|
|
8470.0000 -98.66006 -93.45316 5.20690 2.71647 -93.50855 1071.43385
|
|
8475.0000 -99.04621 -93.25679 5.78942 2.74643 -93.14086 1048.71358
|
|
8480.0000 -98.30267 -91.79197 6.51069 2.79079 -92.59642 1191.59920
|
|
8485.0000 -97.57091 -91.57265 5.99827 2.82406 -92.18811 1208.92318
|
|
8490.0000 -99.37037 -90.89045 8.47992 2.92073 -91.00156 1266.53388
|
|
8495.0000 -99.03515 -92.34033 6.69481 2.90635 -91.17809 1224.64802
|
|
8500.0000 -99.01429 -91.68674 7.32755 2.83591 -92.04259 1196.10268
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 8 [min], 5.6009687 [s].
|
|
main_MD> Deallocating global variables
|