nanoparticlesims/growth_Melting_Silver_ICO_4091/meltingSims/run_29/melt.log

549 lines
53 KiB
Plaintext

main_MD> Reading input file
read_input> Process type: melting
Read_input> Process caloric with a T-change of 100.00000000000000 [K] and a rate of 3.9999999999999997E+023 [K/ns]
read_input> Input for metadynamics has been read
read_input> Metadynamics has not been chosen.
read_input> Reading initial positions fromtoMelt_29.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 = 29 ntipo2 = 0
read_input> Finish reading input
main_MD> Allocating global variables
main_MD> Number of outputs that will be created: 450
main_MD> Size of nv and nvoiz: 29 2900
main_MD> Size of nv and nvoiz: 29 2900
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 = 29
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> 8.0333057668045021E-002 9.8929704210600378E-002 -0.11319684708229971 initial drift of cluster / NP1 for coalescence
init> 0.36263833759349928 0.31345874307208060 0.33021132302865752 scaling for velocity /for coalescence NP1
init.f90 > facguy = 1.8596158565290337E-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) 0.44556 0.36625 -2.09872
force_rgl> df(natom) -0.10354 1.90733 1.45673
preparo> THERMALIZATION PROCESS AT 300.21351063209920
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
5000 -70.213973997091827 0.61085779135213303 -70.824831788443959 3.6451218842803999E-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 9
MELTING PROCESS: loop number 1 T-loop= 400.00000000000000
main_MD> interactions number 1 at Temperature= 400.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -0.37596 -1.38827 -1.11657
force_rgl> df(natom) 1.71063 0.23824 -0.17643
5.0000 -70.55834 -69.00083 1.55751 1.69066 -69.59168 307.80522
10.0000 -70.52846 -68.73455 1.79392 1.75462 -68.98793 385.56185
15.0000 -70.51640 -69.06138 1.45503 1.75444 -68.98964 373.04466
20.0000 -70.54284 -68.83287 1.70998 1.77342 -68.81050 415.42918
25.0000 -70.27394 -69.10458 1.16937 1.77220 -68.82194 402.53903
30.0000 -70.34217 -69.21728 1.12489 1.74070 -69.11930 358.63444
35.0000 -70.19400 -69.02994 1.16405 1.73032 -69.21730 348.24780
40.0000 -70.21919 -68.59841 1.62079 1.76034 -68.93390 385.12912
45.0000 -70.38927 -69.26489 1.12438 1.76664 -68.87448 392.98495
50.0000 -70.82833 -69.48863 1.33970 1.72377 -69.27911 361.55003
55.0000 -70.64941 -69.49198 1.15744 1.71550 -69.35721 344.03545
60.0000 -69.93742 -68.11825 1.81916 1.77486 -68.79685 400.84166
65.0000 -70.59503 -68.94369 1.65134 1.80729 -68.49076 441.61105
70.0000 -70.53145 -68.82696 1.70449 1.75349 -68.99855 379.90932
75.0000 -70.70202 -69.68168 1.02034 1.71015 -69.40769 334.67775
80.0000 -70.79193 -69.51033 1.28161 1.69206 -69.57843 316.72839
85.0000 -70.72257 -69.25093 1.47164 1.74751 -69.05501 382.91474
90.0000 -70.22380 -68.69594 1.52786 1.73620 -69.16183 375.41619
95.0000 -70.58182 -68.81008 1.77174 1.77201 -68.82373 406.61055
100.0000 -70.23971 -68.96908 1.27063 1.74079 -69.11848 385.25553
105.0000 -70.20272 -68.81732 1.38540 1.77554 -68.79047 403.98624
110.0000 -70.21834 -68.96502 1.25332 1.76373 -68.90191 371.19834
115.0000 -70.28366 -69.01194 1.27172 1.76156 -68.92237 367.16552
120.0000 -70.22855 -68.49669 1.73185 1.78681 -68.68405 398.97343
125.0000 -70.46642 -68.76656 1.69986 1.77638 -68.78250 390.41493
130.0000 -69.97734 -68.50262 1.47471 1.80799 -68.48414 419.65189
135.0000 -70.51010 -68.94289 1.56721 1.78125 -68.73658 390.25247
140.0000 -70.67119 -69.27229 1.39890 1.75074 -69.02450 359.44570
145.0000 -70.24682 -68.46633 1.78049 1.75475 -68.98673 374.44123
150.0000 -69.91920 -68.51930 1.39991 1.79118 -68.64282 403.94459
155.0000 -70.14052 -69.02228 1.11824 1.78525 -68.69880 400.85741
160.0000 -69.78538 -67.96292 1.82246 1.81433 -68.42429 419.99394
165.0000 -70.15702 -68.25699 1.90003 1.83600 -68.21979 441.83701
170.0000 -69.72067 -67.78255 1.93812 1.86937 -67.90473 487.04764
175.0000 -70.11006 -68.30771 1.80235 1.83780 -68.20278 472.74351
180.0000 -69.87250 -68.01254 1.85997 1.81931 -68.37734 455.17626
185.0000 -70.33990 -68.61466 1.72524 1.82956 -68.28051 464.67369
190.0000 -70.35181 -68.89741 1.45439 1.76444 -68.89521 376.88960
195.0000 -70.56046 -68.85418 1.70628 1.78292 -68.72075 381.32921
200.0000 -70.16760 -68.32811 1.83949 1.78307 -68.71936 407.12957
205.0000 -70.46349 -68.76280 1.70069 1.80462 -68.51594 417.76254
210.0000 -70.58352 -69.28184 1.30169 1.71857 -69.32815 325.95171
215.0000 -70.45220 -69.05234 1.39985 1.71774 -69.33600 323.98887
220.0000 -70.22570 -69.02717 1.19853 1.75210 -69.01172 357.37943
225.0000 -70.34173 -69.11900 1.22273 1.75158 -69.01657 356.67642
230.0000 -70.09863 -68.88891 1.20972 1.74730 -69.05703 356.84305
235.0000 -69.97162 -68.87637 1.09524 1.76277 -68.91096 373.49469
240.0000 -70.00854 -68.34902 1.65952 1.78473 -68.70368 392.41610
245.0000 -70.19916 -68.73479 1.46436 1.80728 -68.49086 416.43588
250.0000 -70.21486 -68.42638 1.78848 1.79688 -68.58900 405.32059
MELTING PROCESS: loop number 2 T-loop= 500.00000000000000
main_MD> interactions number 2 at Temperature= 500.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -0.30644 -0.59749 -0.26140
force_rgl> df(natom) 0.58305 0.08146 1.04920
255.0000 -69.76460 -67.63552 2.12908 1.84374 -68.14672 463.21544
260.0000 -69.83914 -67.83658 2.00257 1.86507 -67.94532 498.18825
265.0000 -69.16427 -67.07925 2.08502 1.88784 -67.73041 506.60658
270.0000 -69.51405 -68.00910 1.50494 1.90493 -67.56914 525.95706
275.0000 -69.63312 -67.72391 1.90921 1.89644 -67.64925 536.10098
280.0000 -69.85257 -67.52761 2.32496 1.87143 -67.88529 484.08755
285.0000 -68.82783 -66.84480 1.98303 1.93099 -67.32311 553.30400
290.0000 -68.84656 -66.86309 1.98347 2.01846 -66.49746 628.23924
295.0000 -69.44483 -67.92544 1.51939 1.86950 -67.90357 483.34071
300.0000 -69.03121 -67.33898 1.69223 1.90382 -67.57964 529.01792
305.0000 -69.53663 -68.06384 1.47279 1.90346 -67.58295 506.65966
310.0000 -69.93167 -67.91207 2.01960 1.85821 -68.01014 487.84014
315.0000 -69.96379 -68.34218 1.62160 1.85130 -68.07537 487.58787
320.0000 -69.94713 -68.58561 1.36151 1.78676 -68.68454 403.82628
325.0000 -69.81406 -68.15520 1.65886 1.82667 -68.30781 437.27876
330.0000 -69.95803 -68.32816 1.62987 1.84284 -68.15523 448.91294
335.0000 -69.86622 -68.08197 1.78425 1.84386 -68.14561 458.23453
340.0000 -69.37281 -67.70408 1.66873 1.87120 -67.88752 480.31717
345.0000 -69.58371 -67.28665 2.29706 1.91032 -67.51824 541.29522
350.0000 -70.02091 -67.72482 2.29609 1.94117 -67.22701 541.81532
355.0000 -69.36950 -67.28667 2.08282 1.93779 -67.25899 580.95102
360.0000 -69.52676 -67.61458 1.91219 1.91598 -67.46484 544.79248
365.0000 -69.77213 -67.45842 2.31371 1.92591 -67.37111 563.23076
370.0000 -69.76252 -67.39362 2.36889 1.90399 -67.57795 547.84375
375.0000 -69.74379 -67.88998 1.85381 1.86991 -67.89970 508.05612
380.0000 -69.70055 -67.80314 1.89741 1.88037 -67.80093 530.29211
385.0000 -70.20936 -68.28426 1.92509 1.84062 -68.17615 487.70016
390.0000 -69.72634 -67.88222 1.84413 1.86876 -67.91054 484.20744
395.0000 -70.14191 -68.45823 1.68368 1.83368 -68.24163 451.16203
400.0000 -69.42536 -67.68755 1.73781 1.85968 -67.99627 477.01308
405.0000 -69.61073 -67.92839 1.68233 1.87270 -67.87333 463.57466
410.0000 -69.53616 -67.25683 2.27933 1.98386 -66.82407 607.29742
415.0000 -69.88721 -67.35571 2.53150 1.91667 -67.45826 571.54505
420.0000 -69.71858 -67.45891 2.25967 1.90760 -67.54388 546.23593
425.0000 -69.39204 -67.79990 1.59214 1.93266 -67.30739 560.46240
430.0000 -70.05975 -68.25407 1.80568 1.87634 -67.83895 499.35211
435.0000 -70.37979 -68.64253 1.73726 1.81104 -68.45538 428.04317
440.0000 -69.58014 -67.94309 1.63704 1.85609 -68.03010 485.24436
445.0000 -69.05079 -67.40187 1.64892 1.88556 -67.75199 508.26285
450.0000 -69.46803 -67.04204 2.42599 1.94049 -67.23345 554.65420
455.0000 -69.58371 -67.52630 2.05741 1.92415 -67.38766 550.64943
460.0000 -69.32505 -67.30727 2.01778 1.92208 -67.40725 572.31302
465.0000 -69.70507 -67.97846 1.72661 1.88631 -67.74489 508.79927
470.0000 -69.94886 -67.76921 2.17964 1.88404 -67.76629 492.90882
475.0000 -68.48531 -66.80209 1.68323 1.95553 -67.09150 552.35887
480.0000 -69.78133 -67.27402 2.50731 1.94990 -67.14464 576.38413
485.0000 -69.81725 -67.87511 1.94214 1.92900 -67.34192 561.84766
490.0000 -69.74599 -68.16390 1.58209 1.84972 -68.09027 466.03614
495.0000 -69.07036 -67.71979 1.35057 1.87236 -67.87654 477.97973
500.0000 -69.46418 -67.19708 2.26710 1.94391 -67.20122 533.38939
MELTING PROCESS: loop number 3 T-loop= 600.00000000000000
main_MD> interactions number 3 at Temperature= 600.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 0.99007 -1.77148 0.89340
force_rgl> df(natom) 1.87524 1.35265 -0.26191
505.0000 -68.83223 -66.73684 2.09539 1.95950 -67.05399 570.42741
510.0000 -69.34879 -66.89241 2.45638 1.98026 -66.85806 597.11837
515.0000 -68.63021 -66.66299 1.96722 1.97851 -66.87454 566.85843
520.0000 -69.05055 -66.60696 2.44359 1.97894 -66.87049 577.49004
525.0000 -69.31401 -67.49190 1.82211 1.95288 -67.11653 557.96074
530.0000 -69.50140 -67.32283 2.17857 1.91453 -67.47852 533.92774
535.0000 -69.35557 -66.74093 2.61464 1.97599 -66.89842 612.46049
540.0000 -68.89439 -66.50974 2.38465 2.03793 -66.31370 650.14131
545.0000 -69.29709 -67.10149 2.19560 1.95124 -67.13195 571.39372
550.0000 -69.44888 -67.22989 2.21898 1.93080 -67.32491 549.22474
555.0000 -69.16521 -67.24396 1.92125 1.93202 -67.31343 555.94740
560.0000 -69.51751 -67.33970 2.17781 1.93213 -67.31242 543.85652
565.0000 -69.12150 -66.76283 2.35867 1.96800 -66.97380 579.85694
570.0000 -69.34245 -67.67934 1.66311 1.96089 -67.04086 574.00514
575.0000 -69.48599 -67.19784 2.28814 1.92254 -67.40286 528.27171
580.0000 -68.80850 -67.10840 1.70010 1.92909 -67.34104 555.45299
585.0000 -69.34353 -66.55716 2.78637 1.96450 -67.00679 581.55961
590.0000 -68.89243 -67.04625 1.84618 1.93841 -67.25312 553.41471
595.0000 -69.60052 -67.58305 2.01747 1.93512 -67.28412 547.36823
600.0000 -68.77058 -66.51399 2.25660 1.94662 -67.17565 592.49210
605.0000 -68.70613 -66.33749 2.36864 1.97787 -66.88063 619.21613
610.0000 -68.95049 -66.11653 2.83396 2.07672 -65.94761 702.80146
615.0000 -68.27089 -66.60884 1.66205 2.04991 -66.20062 680.38390
620.0000 -68.98335 -66.88427 2.09909 2.00247 -66.64841 611.44401
625.0000 -69.30351 -67.36620 1.93730 1.91514 -67.47278 511.16726
630.0000 -69.62645 -67.75346 1.87299 1.91255 -67.49719 542.62766
635.0000 -68.86244 -67.15352 1.70892 1.92825 -67.34900 533.26024
640.0000 -69.33892 -67.54304 1.79588 1.92497 -67.37996 545.14559
645.0000 -69.28190 -67.21902 2.06288 1.90952 -67.52583 532.62519
650.0000 -69.04304 -66.95391 2.08913 1.96586 -66.99404 587.94910
655.0000 -69.48211 -67.53679 1.94532 1.92580 -67.37211 514.06619
660.0000 -69.25425 -67.54551 1.70873 1.93330 -67.30137 546.34053
665.0000 -69.27386 -66.52739 2.74647 1.96446 -67.00721 597.58723
670.0000 -69.17974 -66.47153 2.70820 2.01634 -66.51747 624.91382
675.0000 -69.15887 -67.11003 2.04884 2.01911 -66.49137 666.99756
680.0000 -69.62658 -67.38758 2.23900 1.93742 -67.26240 535.13055
685.0000 -69.00382 -66.95981 2.04401 1.96132 -67.03681 591.14428
690.0000 -69.08584 -67.07795 2.00790 1.95986 -67.05058 592.69729
695.0000 -68.97613 -66.64112 2.33501 1.97649 -66.89363 578.07521
700.0000 -69.96089 -67.89310 2.06779 1.95465 -67.09983 597.82820
705.0000 -69.43032 -67.03610 2.39422 1.89577 -67.65557 537.08464
710.0000 -69.98990 -67.30055 2.68935 1.91436 -67.48007 553.88664
715.0000 -68.94005 -66.81851 2.12154 1.92605 -67.36977 554.22016
720.0000 -69.31102 -67.04110 2.26992 1.94090 -67.22956 575.50759
725.0000 -69.71364 -67.99789 1.71575 1.91249 -67.49772 541.81443
730.0000 -69.39338 -67.17496 2.21842 1.91805 -67.44529 554.30307
735.0000 -69.35653 -67.20111 2.15542 1.93769 -67.25993 587.96847
740.0000 -69.27958 -67.22124 2.05834 1.91457 -67.47814 533.49523
745.0000 -69.09945 -67.17148 1.92797 1.95567 -67.09022 527.32325
750.0000 -68.46727 -65.81629 2.65099 2.01011 -66.57632 586.88310
MELTING PROCESS: loop number 4 T-loop= 700.00000000000000
main_MD> interactions number 4 at Temperature= 700.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -2.08305 -0.09153 -1.36491
force_rgl> df(natom) 2.85126 0.41388 -1.06543
755.0000 -68.25999 -65.48832 2.77166 2.14235 -65.32808 760.49893
760.0000 -68.76036 -66.20122 2.55915 2.07124 -65.99930 675.37690
765.0000 -69.67208 -67.05728 2.61480 1.99953 -66.67614 619.79652
770.0000 -68.25625 -65.89060 2.36565 2.00359 -66.63790 630.65188
775.0000 -68.76002 -65.86888 2.89114 2.07065 -66.00486 647.45665
780.0000 -68.01173 -65.55416 2.45757 2.09655 -65.76041 702.47077
785.0000 -68.82227 -66.20318 2.61909 2.10760 -65.65612 713.75518
790.0000 -68.06275 -64.96478 3.09797 2.11373 -65.59819 732.64680
795.0000 -68.22027 -65.99107 2.22920 2.12895 -65.45455 732.26214
800.0000 -68.18522 -66.48465 1.70057 2.06150 -66.09127 665.37932
805.0000 -69.55222 -67.27142 2.28080 1.95934 -67.05554 552.78550
810.0000 -68.46809 -65.64961 2.81848 1.99744 -66.69591 632.52711
815.0000 -68.76435 -65.98072 2.78363 2.08871 -65.83442 742.57119
820.0000 -68.89676 -66.89735 1.99941 1.98900 -66.77557 617.45850
825.0000 -69.11783 -66.39696 2.72087 2.03427 -66.34824 625.82501
830.0000 -68.65965 -65.62106 3.03859 2.08655 -65.85480 741.94903
835.0000 -69.05282 -66.86438 2.18845 2.07810 -65.93450 676.93257
840.0000 -69.09111 -66.98695 2.10415 2.01079 -66.56987 633.22374
845.0000 -68.22616 -65.24895 2.97721 2.07079 -66.00357 691.81307
850.0000 -67.61826 -64.48020 3.13805 2.18292 -64.94510 793.52751
855.0000 -68.28652 -65.41813 2.86840 2.17046 -65.06272 743.22163
860.0000 -68.06821 -65.38977 2.67844 2.17272 -65.04140 738.77756
865.0000 -68.24022 -65.77649 2.46373 2.13527 -65.39487 741.73238
870.0000 -68.21627 -65.86767 2.34860 2.09577 -65.76777 723.03950
875.0000 -68.01066 -65.50472 2.50594 2.05827 -66.12168 655.15763
880.0000 -68.44901 -64.84415 3.60486 2.13662 -65.38216 734.88838
885.0000 -69.50902 -66.63783 2.87119 2.14649 -65.28904 767.10519
890.0000 -69.56956 -67.48178 2.08778 1.94860 -67.15688 589.59675
895.0000 -68.71024 -66.31302 2.39722 1.99896 -66.68160 636.79793
900.0000 -68.45607 -65.58010 2.87597 2.09929 -65.73452 736.65319
905.0000 -68.50145 -66.77938 1.72207 2.12910 -65.45316 730.82073
910.0000 -67.91195 -65.71706 2.19489 2.08184 -65.89922 655.05240
915.0000 -67.81044 -65.30379 2.50665 2.11361 -65.59939 703.91641
920.0000 -68.01810 -65.32473 2.69337 2.17532 -65.01689 801.28551
925.0000 -67.91636 -64.69042 3.22594 2.11620 -65.57492 703.90457
930.0000 -68.85976 -66.50752 2.35224 2.05706 -66.13314 685.87556
935.0000 -68.84498 -65.91234 2.93264 2.02299 -66.45471 628.54847
940.0000 -69.10900 -66.40360 2.70540 2.07230 -65.98933 703.50921
945.0000 -68.33667 -65.61018 2.72649 2.11384 -65.59721 710.91164
950.0000 -67.58539 -65.56859 2.01680 2.15034 -65.25270 774.16962
955.0000 -67.26415 -64.90239 2.36175 2.17911 -64.98107 750.95359
960.0000 -68.05162 -65.65699 2.39464 2.11929 -65.54573 721.53859
965.0000 -67.85839 -65.32567 2.53272 2.11596 -65.57714 714.36281
970.0000 -68.46190 -65.33600 3.12591 2.11655 -65.57165 734.77916
975.0000 -67.95654 -65.48417 2.47237 2.14008 -65.34947 746.92187
980.0000 -68.76201 -65.94908 2.81293 2.13149 -65.43059 729.67862
985.0000 -68.25580 -65.88447 2.37132 2.07337 -65.97918 705.02355
990.0000 -68.18106 -65.39924 2.78182 2.12501 -65.49173 739.36277
995.0000 -68.67624 -65.96966 2.70659 2.09786 -65.74801 681.43688
1000.0000 -68.26255 -64.84360 3.41895 2.14213 -65.33011 757.23180
MELTING PROCESS: loop number 5 T-loop= 800.00000000000000
main_MD> interactions number 5 at Temperature= 800.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -2.19772 1.63432 -0.30533
force_rgl> df(natom) 3.17544 0.20305 0.84557
1005.0000 -67.39609 -64.68104 2.71505 2.22071 -64.58839 805.92091
1010.0000 -67.81892 -64.53844 3.28048 2.21641 -64.62901 848.42672
1015.0000 -67.50501 -64.92497 2.58004 2.16913 -65.07526 761.80561
1020.0000 -67.67511 -65.24055 2.43456 2.22845 -64.51536 839.31582
1025.0000 -68.41635 -65.17913 3.23723 2.18993 -64.87893 808.59800
1030.0000 -67.52222 -63.91196 3.61026 2.24319 -64.37625 867.29842
1035.0000 -68.03781 -64.46656 3.57125 2.25068 -64.30554 903.52642
1040.0000 -67.87012 -65.09751 2.77261 2.21476 -64.64463 830.02161
1045.0000 -67.95583 -64.54541 3.41042 2.16259 -65.13706 787.25383
1050.0000 -68.27087 -65.07594 3.19492 2.20159 -64.76888 856.50304
1055.0000 -67.70162 -64.46629 3.23533 2.16347 -65.12876 820.19248
1060.0000 -67.21724 -64.14093 3.07631 2.27426 -64.08299 894.58164
1065.0000 -67.08030 -62.59476 4.48554 2.32540 -63.60025 884.72116
1070.0000 -66.86985 -64.06180 2.80805 2.32957 -63.56092 864.64445
1075.0000 -66.93230 -63.24615 3.68615 2.29851 -63.85408 818.42274
1080.0000 -68.07044 -65.55641 2.51404 2.20198 -64.76522 830.04751
1085.0000 -67.68413 -64.63350 3.05064 2.15643 -65.19513 780.65027
1090.0000 -68.02243 -65.19362 2.82881 2.14121 -65.33885 770.97612
1095.0000 -68.14776 -65.24200 2.90575 2.17504 -65.01953 783.66636
1100.0000 -67.82172 -63.85117 3.97055 2.20899 -64.69910 822.64012
1105.0000 -66.86459 -63.57216 3.29243 2.30349 -63.80708 875.49677
1110.0000 -67.09259 -63.14876 3.94383 2.32813 -63.57447 903.96721
1115.0000 -66.75587 -64.10140 2.65448 2.25712 -64.24474 820.36855
1120.0000 -67.35068 -64.32035 3.03033 2.28236 -64.00650 881.74796
1125.0000 -68.56664 -65.72660 2.84004 2.20690 -64.71877 782.17060
1130.0000 -68.19735 -65.45482 2.74254 2.13268 -65.41933 714.36673
1135.0000 -68.62838 -65.70161 2.92676 2.06078 -66.09807 669.37831
1140.0000 -68.50373 -66.05155 2.45218 2.06075 -66.09832 703.67818
1145.0000 -68.38494 -65.21403 3.17091 2.14524 -65.30084 764.05402
1150.0000 -68.38157 -65.15956 3.22201 2.14234 -65.32815 745.20666
1155.0000 -68.21088 -64.07293 4.13796 2.18725 -64.90422 819.37927
1160.0000 -67.75105 -65.22455 2.52650 2.21444 -64.64765 811.96581
1165.0000 -66.71024 -63.55496 3.15528 2.17125 -65.05524 740.71037
1170.0000 -68.04381 -63.99945 4.04436 2.38071 -63.07818 923.70717
1175.0000 -67.84075 -64.77106 3.06969 2.21480 -64.64418 843.13651
1180.0000 -68.05492 -65.12498 2.92994 2.16442 -65.11978 811.22659
1185.0000 -67.48998 -64.75778 2.73220 2.18731 -64.90372 807.25982
1190.0000 -67.16628 -64.54290 2.62338 2.21681 -64.62529 852.86430
1195.0000 -67.13030 -64.28717 2.84312 2.23918 -64.41407 863.29643
1200.0000 -67.32490 -63.72855 3.59635 2.27739 -64.05341 865.09218
1205.0000 -67.06720 -63.74072 3.32648 2.27427 -64.08289 883.99770
1210.0000 -66.61421 -62.60230 4.01191 2.36721 -63.20556 930.10257
1215.0000 -67.77859 -64.57635 3.20224 2.32974 -63.55927 912.87510
1220.0000 -68.52991 -65.41444 3.11547 2.17580 -65.01234 766.06828
1225.0000 -67.52652 -64.31264 3.21389 2.18700 -64.90659 784.46337
1230.0000 -68.12588 -65.39352 2.73236 2.17574 -65.01290 797.69950
1235.0000 -67.31893 -64.49257 2.82636 2.12604 -65.48200 709.88256
1240.0000 -67.32084 -63.78575 3.53510 2.27684 -64.05862 889.99828
1245.0000 -67.48418 -64.63229 2.85189 2.21975 -64.59754 803.62536
1250.0000 -67.47734 -63.75055 3.72679 2.26697 -64.15176 828.93133
MELTING PROCESS: loop number 6 T-loop= 900.00000000000000
main_MD> interactions number 6 at Temperature= 900.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 0.53109 -0.32078 4.23883
force_rgl> df(natom) -1.45873 2.51041 -5.63977
1255.0000 -66.63934 -64.00350 2.63584 2.28666 -63.96596 847.85329
1260.0000 -67.10445 -63.94462 3.15983 2.30862 -63.75863 874.44460
1265.0000 -67.47396 -63.26185 4.21212 2.31918 -63.65898 867.15287
1270.0000 -66.11556 -63.54740 2.56816 2.36734 -63.20437 975.00756
1275.0000 -66.77409 -63.77961 2.99449 2.31955 -63.65547 942.42992
1280.0000 -67.07298 -63.37159 3.70140 2.35619 -63.30964 987.19231
1285.0000 -67.05591 -63.97460 3.08131 2.32974 -63.55929 927.37893
1290.0000 -66.36983 -63.76890 2.60093 2.22357 -64.56148 810.87376
1295.0000 -66.23321 -62.75635 3.47686 2.36665 -63.21089 905.69371
1300.0000 -66.11269 -63.05325 3.05944 2.44947 -62.42909 1028.25687
1305.0000 -66.58562 -63.15222 3.43340 2.40870 -62.81392 875.65365
1310.0000 -66.28852 -62.19225 4.09627 2.44780 -62.44494 1013.23926
1315.0000 -66.92430 -63.35667 3.56763 2.37975 -63.08721 926.17140
1320.0000 -66.09772 -62.72054 3.37718 2.37515 -63.13069 920.43114
1325.0000 -65.73942 -61.99776 3.74165 2.44705 -62.45198 997.59386
1330.0000 -66.51411 -62.58557 3.92854 2.48502 -62.09353 1032.32060
1335.0000 -66.53850 -62.54479 3.99370 2.49991 -61.95305 1082.42306
1340.0000 -67.04442 -63.63767 3.40675 2.33894 -63.47244 923.11465
1345.0000 -68.02277 -64.81929 3.20348 2.22131 -64.58276 843.77928
1350.0000 -66.87139 -63.92939 2.94199 2.26139 -64.20446 831.76566
1355.0000 -67.55554 -64.59679 2.95875 2.28728 -63.96010 859.66788
1360.0000 -67.62046 -63.35495 4.26551 2.29117 -63.92334 919.01012
1365.0000 -66.11933 -63.40685 2.71248 2.36627 -63.21446 928.40344
1370.0000 -67.65743 -64.31530 3.34213 2.31204 -63.72632 886.68740
1375.0000 -66.77664 -64.06980 2.70684 2.24114 -64.39560 832.86850
1380.0000 -67.45787 -63.58340 3.87447 2.30278 -63.81378 901.03071
1385.0000 -66.95302 -63.89729 3.05573 2.36230 -63.25192 928.97906
1390.0000 -66.30757 -62.80388 3.50369 2.33315 -63.52706 889.98668
1395.0000 -67.61851 -63.51570 4.10281 2.36868 -63.19172 946.30397
1400.0000 -66.87027 -63.00633 3.86394 2.31392 -63.70862 891.35407
1405.0000 -67.09277 -63.97841 3.11435 2.38704 -63.01841 959.14506
1410.0000 -67.04511 -64.24925 2.79585 2.26288 -64.19034 860.37777
1415.0000 -68.35299 -64.81782 3.53517 2.23905 -64.41534 835.06839
1420.0000 -67.11966 -63.82095 3.29871 2.23720 -64.43278 866.18454
1425.0000 -67.53164 -64.88912 2.64252 2.25506 -64.26422 869.49500
1430.0000 -67.08464 -64.59668 2.48795 2.16871 -65.07924 747.22982
1435.0000 -67.98835 -65.38680 2.60155 2.19636 -64.81823 778.28299
1440.0000 -67.26092 -64.16450 3.09642 2.15299 -65.22769 767.63191
1445.0000 -67.12327 -64.06550 3.05777 2.27516 -64.07446 880.80017
1450.0000 -66.62931 -63.63746 2.99185 2.32857 -63.57030 908.82841
1455.0000 -68.07520 -64.37929 3.69590 2.26801 -64.14196 842.66589
1460.0000 -68.03382 -65.05370 2.98012 2.20404 -64.74581 806.34713
1465.0000 -65.85035 -62.33148 3.51887 2.29027 -63.93182 852.13150
1470.0000 -66.88168 -63.52212 3.35956 2.42475 -62.66247 989.61835
1475.0000 -66.85142 -62.33378 4.51764 2.43548 -62.56119 1037.87682
1480.0000 -67.43633 -63.25187 4.18446 2.37355 -63.14574 994.14764
1485.0000 -68.06970 -64.18648 3.88323 2.31478 -63.70048 923.75422
1490.0000 -67.46328 -64.03789 3.42539 2.27705 -64.05662 856.95750
1495.0000 -65.00163 -61.84406 3.15757 2.36360 -63.23968 952.78939
1500.0000 -67.38510 -63.98717 3.39793 2.40967 -62.80484 1001.10550
MELTING PROCESS: loop number 7 T-loop= 1000.0000000000000
main_MD> interactions number 7 at Temperature= 1000.0000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -4.41949 0.99220 -0.23656
force_rgl> df(natom) -0.28371 -2.37618 -1.77195
1505.0000 -66.81422 -63.43997 3.37425 2.34166 -63.44676 912.79781
1510.0000 -67.05848 -63.98935 3.06913 2.34833 -63.38381 856.74891
1515.0000 -66.94755 -62.60180 4.34575 2.37849 -63.09916 949.69914
1520.0000 -66.13026 -62.02780 4.10246 2.44738 -62.44889 1068.50053
1525.0000 -67.46722 -63.66253 3.80469 2.35637 -63.30793 906.67956
1530.0000 -66.59013 -63.52235 3.06778 2.29290 -63.90706 909.45692
1535.0000 -67.30503 -63.90840 3.39663 2.34276 -63.43636 935.86855
1540.0000 -67.93414 -64.72980 3.20435 2.24125 -64.39452 831.73487
1545.0000 -67.17301 -63.45818 3.71484 2.25916 -64.22550 886.91786
1550.0000 -65.87081 -62.77174 3.09907 2.35852 -63.28760 971.52984
1555.0000 -65.29067 -61.65441 3.63626 2.44579 -62.46388 957.25511
1560.0000 -66.41447 -63.44620 2.96827 2.43921 -62.52594 1014.86400
1565.0000 -66.73183 -63.09077 3.64106 2.32184 -63.63384 948.19489
1570.0000 -65.91126 -61.63659 4.27468 2.44648 -62.45740 1013.22252
1575.0000 -66.00724 -61.91570 4.09153 2.44957 -62.42818 1033.46378
1580.0000 -66.84243 -62.71166 4.13077 2.46887 -62.24604 1029.77523
1585.0000 -65.77508 -62.28732 3.48776 2.44960 -62.42792 1046.26475
1590.0000 -68.32972 -63.99377 4.33595 2.41533 -62.75134 1056.68306
1595.0000 -67.35148 -64.37380 2.97768 2.27481 -64.07782 852.72441
1600.0000 -67.47085 -64.03501 3.43583 2.28907 -63.94313 866.76089
1605.0000 -66.96435 -63.40071 3.56364 2.34147 -63.44855 952.69743
1610.0000 -65.93683 -61.66397 4.27286 2.39113 -62.97984 990.28494
1615.0000 -66.30897 -61.98374 4.32523 2.54073 -61.56773 1095.92886
1620.0000 -65.48776 -62.49525 2.99250 2.49119 -62.03531 1021.38997
1625.0000 -66.56056 -62.62318 3.93738 2.44629 -62.45916 1029.52085
1630.0000 -65.78408 -60.89418 4.88990 2.47600 -62.17871 1085.51956
1635.0000 -64.42047 -59.82838 4.59209 2.59437 -61.06137 1101.63675
1640.0000 -64.76598 -61.15163 3.61434 2.62976 -60.72731 1129.27201
1645.0000 -65.97188 -62.16846 3.80342 2.41956 -62.71150 1014.03592
1650.0000 -66.29286 -62.71658 3.57628 2.38686 -63.02010 936.78778
1655.0000 -65.18911 -61.97716 3.21194 2.46252 -62.30591 1028.98729
1660.0000 -65.16892 -61.32566 3.84326 2.49130 -62.03431 1088.46946
1665.0000 -64.28669 -59.59404 4.69265 2.56428 -61.34538 1169.72465
1670.0000 -65.17076 -61.35888 3.81188 2.64273 -60.60491 1222.98001
1675.0000 -66.00983 -62.39305 3.61678 2.50872 -61.86989 1040.86791
1680.0000 -67.24427 -62.94341 4.30086 2.46249 -62.30626 1062.73474
1685.0000 -66.83947 -63.37864 3.46084 2.38373 -63.04963 964.06043
1690.0000 -65.53995 -62.00319 3.53676 2.43631 -62.55339 1021.81979
1695.0000 -65.31349 -61.57074 3.74275 2.50516 -61.90343 1022.52626
1700.0000 -66.16173 -62.68247 3.47926 2.50599 -61.89566 1093.10513
1705.0000 -67.09942 -63.60870 3.49072 2.39482 -62.94501 982.85008
1710.0000 -67.26083 -63.52250 3.73832 2.32910 -63.56529 960.53574
1715.0000 -66.04378 -62.92805 3.11573 2.36397 -63.23613 916.25576
1720.0000 -66.60448 -62.76909 3.83539 2.38844 -63.00521 971.32986
1725.0000 -66.68004 -63.20598 3.47406 2.34863 -63.38099 947.42725
1730.0000 -66.71843 -63.85745 2.86097 2.36486 -63.22778 970.28897
1735.0000 -65.35396 -62.68658 2.66739 2.38921 -62.99792 967.30842
1740.0000 -65.41690 -60.30866 5.10824 2.50268 -61.92685 1056.72690
1745.0000 -66.50246 -62.39902 4.10344 2.60177 -60.99157 1165.30522
1750.0000 -65.83240 -61.67368 4.15872 2.55395 -61.44291 1120.06804
MELTING PROCESS: loop number 8 T-loop= 1100.0000000000000
main_MD> interactions number 8 at Temperature= 1100.0000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 2.42753 1.44943 0.04193
force_rgl> df(natom) 1.29206 -1.45114 2.79922
1755.0000 -66.27245 -62.82782 3.44463 2.47936 -62.14698 1033.83351
1760.0000 -67.72400 -63.32728 4.39672 2.40706 -62.82943 1038.14201
1765.0000 -66.96795 -61.51489 5.45306 2.46317 -62.29984 1069.51316
1770.0000 -65.87048 -61.93617 3.93431 2.52197 -61.74477 1108.47047
1775.0000 -65.55016 -61.40432 4.14584 2.46612 -62.27201 1090.83871
1780.0000 -66.91836 -62.77527 4.14309 2.49496 -61.99971 1043.38505
1785.0000 -65.62607 -62.32877 3.29731 2.45752 -62.35315 961.91259
1790.0000 -65.09936 -61.71689 3.38248 2.46979 -62.23732 1040.55551
1795.0000 -65.50508 -62.19262 3.31246 2.51178 -61.84095 1061.66800
1800.0000 -64.84162 -61.45826 3.38336 2.51476 -61.81288 1063.01888
1805.0000 -63.80844 -59.33150 4.47694 2.67022 -60.34542 1157.65357
1810.0000 -65.44441 -61.01940 4.42502 2.63827 -60.64702 1168.29473
1815.0000 -66.56830 -62.02460 4.54369 2.51686 -61.79306 1075.17231
1820.0000 -65.79337 -61.84221 3.95116 2.49045 -62.04231 1048.61388
1825.0000 -66.23729 -62.97214 3.26515 2.45393 -62.38705 1000.01304
1830.0000 -65.15093 -61.99404 3.15689 2.44431 -62.47780 1039.80992
1835.0000 -65.04153 -61.13952 3.90201 2.50284 -61.92538 1116.58593
1840.0000 -65.75194 -62.11696 3.63498 2.52872 -61.68107 1098.69839
1845.0000 -65.80719 -62.70968 3.09750 2.53440 -61.62751 1098.78716
1850.0000 -65.74878 -61.19600 4.55278 2.55591 -61.42448 1132.03681
1855.0000 -64.58287 -60.76108 3.82179 2.57195 -61.27301 1082.99296
1860.0000 -65.13158 -60.34628 4.78530 2.66602 -60.38506 1183.23991
1865.0000 -64.66735 -60.13879 4.52856 2.68183 -60.23583 1213.01469
1870.0000 -64.30899 -59.66304 4.64595 2.73788 -59.70683 1293.74102
1875.0000 -64.87597 -61.07320 3.80277 2.60003 -61.00802 1105.70010
1880.0000 -65.23430 -61.28365 3.95065 2.53287 -61.64191 1048.59059
1885.0000 -64.76692 -60.59250 4.17442 2.66053 -60.43687 1163.74661
1890.0000 -65.74730 -60.21277 5.53453 2.72516 -59.82683 1260.75455
1895.0000 -65.43060 -60.63486 4.79574 2.66315 -60.41216 1145.13803
1900.0000 -66.56018 -62.38619 4.17398 2.54524 -61.52512 1125.76744
1905.0000 -66.99842 -62.22506 4.77335 2.43211 -62.59296 992.70910
1910.0000 -65.17329 -60.93531 4.23798 2.53209 -61.64931 1091.39038
1915.0000 -65.07210 -61.13096 3.94114 2.59527 -61.05294 1188.62418
1920.0000 -65.17840 -61.07883 4.09957 2.59236 -61.08040 1175.25598
1925.0000 -66.76270 -62.32781 4.43489 2.55144 -61.46667 1071.80156
1930.0000 -64.94781 -61.14083 3.80699 2.55433 -61.43939 1109.12192
1935.0000 -65.26401 -61.04889 4.21512 2.52402 -61.72547 1158.68336
1940.0000 -66.76083 -63.26663 3.49420 2.52596 -61.70715 1121.22730
1945.0000 -66.91480 -63.19941 3.71540 2.31459 -63.70230 900.84984
1950.0000 -65.86065 -62.64176 3.21889 2.36748 -63.20302 973.64060
1955.0000 -66.58293 -63.28246 3.30047 2.38699 -63.01892 996.26967
1960.0000 -66.95126 -63.27017 3.68109 2.26322 -64.18719 879.83454
1965.0000 -66.41798 -63.07181 3.34617 2.34153 -63.44801 937.89964
1970.0000 -66.19602 -61.93217 4.26385 2.42430 -62.66670 1084.38401
1975.0000 -66.02496 -62.42865 3.59631 2.43689 -62.54786 1027.14217
1980.0000 -65.55685 -61.92910 3.62776 2.47225 -62.21411 1057.16525
1985.0000 -65.61766 -60.52919 5.08847 2.58223 -61.17599 1154.75763
1990.0000 -64.20421 -60.60742 3.59679 2.61887 -60.83016 1210.89195
1995.0000 -65.88438 -62.06962 3.81476 2.54759 -61.50298 1128.37079
2000.0000 -65.76784 -62.79497 2.97288 2.46722 -62.26161 1001.47601
MELTING PROCESS: loop number 9 T-loop= 1200.0000000000000
main_MD> interactions number 9 at Temperature= 1200.0000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -1.39514 0.99568 0.87372
force_rgl> df(natom) -0.82413 -0.05159 -1.73207
2005.0000 -66.16997 -61.48558 4.68439 2.61627 -60.85472 1208.62076
2010.0000 -65.44032 -61.21739 4.22293 2.57763 -61.21942 1119.11268
2015.0000 -66.31870 -60.94273 5.37597 2.57057 -61.28603 1196.78304
2020.0000 -65.86714 -61.25056 4.61657 2.62222 -60.79854 1237.78195
2025.0000 -65.57680 -60.46159 5.11522 2.64535 -60.58020 1192.29449
2030.0000 -65.45902 -62.03148 3.42755 2.52959 -61.67286 1081.94567
2035.0000 -64.81714 -60.59436 4.22278 2.49132 -62.03414 1043.02947
2040.0000 -66.11569 -60.19799 5.91770 2.68113 -60.24245 1265.93799
2045.0000 -64.47982 -61.12115 3.35867 2.66225 -60.42067 1205.54042
2050.0000 -65.35541 -60.55229 4.80311 2.59698 -61.03679 1141.73900
2055.0000 -64.30605 -61.06655 3.23950 2.66174 -60.42550 1182.44421
2060.0000 -64.30292 -59.94468 4.35824 2.64903 -60.54546 1220.02258
2065.0000 -64.55990 -60.06650 4.49341 2.77725 -59.33520 1298.22157
2070.0000 -65.02121 -61.28424 3.73697 2.63805 -60.64912 1133.31494
2075.0000 -65.28956 -60.78581 4.50375 2.62827 -60.74145 1156.99996
2080.0000 -66.54537 -62.06348 4.48189 2.52784 -61.68938 1121.49964
2085.0000 -66.09821 -61.58654 4.51167 2.52641 -61.70291 1109.47338
2090.0000 -65.15592 -60.59784 4.55808 2.56409 -61.34725 1188.82953
2095.0000 -64.94820 -61.20887 3.73934 2.61682 -60.84952 1151.91757
2100.0000 -65.73522 -60.12575 5.60947 2.59514 -61.05411 1135.28460
2105.0000 -65.50929 -61.58312 3.92617 2.58914 -61.11081 1201.20232
2110.0000 -66.53826 -62.04099 4.49727 2.49015 -62.04515 1140.71084
2115.0000 -66.05585 -61.69119 4.36466 2.52197 -61.74484 1109.19389
2120.0000 -65.06749 -60.50641 4.56108 2.54365 -61.54016 1037.37616
2125.0000 -65.05013 -60.45159 4.59854 2.65069 -60.52982 1207.80240
2130.0000 -65.25768 -61.24433 4.01334 2.62063 -60.81356 1152.30165
2135.0000 -65.47084 -60.43742 5.03342 2.59574 -61.04848 1153.76634
2140.0000 -64.02264 -60.59016 3.43249 2.63009 -60.72422 1236.35631
2145.0000 -64.17063 -60.82604 3.34459 2.68390 -60.21634 1189.27840
2150.0000 -65.69125 -62.51159 3.17967 2.53764 -61.59687 1090.29728
2155.0000 -65.18997 -60.62680 4.56318 2.58672 -61.13366 1148.96718
2160.0000 -64.78077 -60.87625 3.90452 2.64525 -60.58118 1217.10672
2165.0000 -63.80974 -59.44958 4.36017 2.64321 -60.60043 1216.98105
2170.0000 -63.50720 -59.17158 4.33562 2.83503 -58.78982 1391.69628
2175.0000 -63.72841 -59.04018 4.68823 2.76084 -59.49011 1331.81876
2180.0000 -65.22552 -60.75793 4.46759 2.70912 -59.97827 1276.61272
2185.0000 -65.14760 -61.63831 3.50929 2.60580 -60.95355 1181.14594
2190.0000 -65.75918 -60.57627 5.18291 2.53962 -61.57818 1062.20661
2195.0000 -64.98373 -60.13297 4.85076 2.75141 -59.57913 1255.01242
2200.0000 -63.21665 -57.33841 5.87824 2.84194 -58.72452 1356.29888
2205.0000 -64.12971 -59.06184 5.06787 2.90801 -58.10093 1495.08460
2210.0000 -63.84343 -59.73679 4.10664 2.74580 -59.63199 1293.67420
2215.0000 -64.48110 -59.52029 4.96081 2.76491 -59.45170 1368.08216
2220.0000 -63.25051 -59.34070 3.90981 2.77145 -59.38996 1322.82893
2225.0000 -65.61270 -62.05152 3.56118 2.56558 -61.33313 1131.47912
2230.0000 -66.40014 -62.66210 3.73803 2.49033 -62.04341 1056.48759
2235.0000 -65.37770 -61.13308 4.24463 2.46021 -62.32777 989.47794
2240.0000 -65.45084 -61.86859 3.58225 2.61571 -60.85997 1208.41026
2245.0000 -65.73271 -61.34594 4.38677 2.50040 -61.94842 1083.85917
2250.0000 -66.60442 -61.53344 5.07098 2.56612 -61.32802 1140.74868
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 12.5571799 [s].
main_MD> Deallocating global variables