nanoparticlesims/growth_Melting_Silver_ICO_4091/meltingSims/run_16/melt.log

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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_16.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 = 16 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: 16 1600
main_MD> Size of nv and nvoiz: 16 1600
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 = 16
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> 0.15299951237725651 9.6939628573302628E-002 -0.11249057545042973 initial drift of cluster / NP1 for coalescence
init> 0.31699141396649955 0.34649794201534267 0.35321822146292392 scaling for velocity /for coalescence NP1
init.f90 > facguy = 1.6598221802260993E-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) -0.91324 2.92199 0.56747
force_rgl> df(natom) 2.02511 0.20333 -0.77266
preparo> THERMALIZATION PROCESS AT 238.79376565979467
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
5000 -37.059295179811997 0.39982343201908943 -37.459118611831087 3.8085411884213223E-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= 339.00000000000000
main_MD> interactions number 1 at Temperature= 339.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 1.20622 0.61604 0.83555
force_rgl> df(natom) -1.71853 -1.58320 -0.51987
5.0000 -37.49803 -36.93533 0.56270 1.60555 -37.00542 261.78894
10.0000 -37.70571 -37.03456 0.67115 1.62028 -36.91186 282.88580
15.0000 -37.17922 -36.54327 0.63595 1.65568 -36.68709 351.50739
20.0000 -37.38257 -36.92826 0.45431 1.65412 -36.69701 334.94658
25.0000 -37.50962 -36.98759 0.52203 1.61402 -36.95164 274.36213
30.0000 -37.37783 -36.68381 0.69402 1.61364 -36.95403 270.86375
35.0000 -37.31115 -36.52215 0.78900 1.65759 -36.67497 361.59511
40.0000 -37.48886 -36.80639 0.68247 1.65617 -36.68400 351.20632
45.0000 -37.49808 -36.84263 0.65545 1.64209 -36.77338 328.42101
50.0000 -37.42794 -36.57987 0.84807 1.64391 -36.76183 340.30381
55.0000 -37.29240 -36.53872 0.75368 1.67113 -36.58896 367.99198
60.0000 -37.53221 -36.64296 0.88925 1.66888 -36.60327 353.53117
65.0000 -37.56947 -36.89778 0.67169 1.64340 -36.76503 311.04814
70.0000 -37.38798 -36.51640 0.87158 1.66694 -36.61559 346.91800
75.0000 -37.06073 -36.44358 0.61715 1.68846 -36.47892 394.74956
80.0000 -37.41155 -36.53431 0.87724 1.69320 -36.44887 401.16853
85.0000 -37.29546 -36.55421 0.74126 1.65407 -36.69731 326.65066
90.0000 -37.32491 -36.62273 0.70218 1.65191 -36.71100 335.00055
95.0000 -37.44326 -36.40711 1.03615 1.69346 -36.44722 383.32460
100.0000 -37.22281 -36.48683 0.73599 1.70255 -36.38945 417.54009
105.0000 -37.40402 -36.80448 0.59954 1.64138 -36.77786 326.17781
110.0000 -37.40203 -36.78780 0.61422 1.63165 -36.83967 309.46104
115.0000 -37.44655 -36.65042 0.79613 1.68318 -36.51247 379.19088
120.0000 -37.35559 -36.64250 0.71308 1.63535 -36.81617 304.97318
125.0000 -37.24532 -36.43464 0.81068 1.66567 -36.62366 350.85303
130.0000 -37.41414 -36.50709 0.90705 1.66635 -36.61934 349.95721
135.0000 -37.24309 -36.52501 0.71809 1.68990 -36.46980 410.46300
140.0000 -37.37922 -36.53132 0.84790 1.66488 -36.62866 349.46609
145.0000 -37.30405 -36.65723 0.64682 1.66385 -36.63521 354.27118
150.0000 -37.54048 -36.55653 0.98396 1.64089 -36.78098 321.82293
155.0000 -37.24002 -36.55460 0.68542 1.66114 -36.65240 360.44176
160.0000 -37.32061 -36.62242 0.69819 1.68384 -36.50831 383.65584
165.0000 -37.45088 -36.67474 0.77614 1.65267 -36.70623 343.86860
170.0000 -37.20864 -36.75632 0.45232 1.65154 -36.71340 338.42533
175.0000 -36.94418 -36.04477 0.89941 1.67213 -36.58263 350.48908
180.0000 -37.38671 -36.59547 0.79124 1.70817 -36.35377 423.75666
185.0000 -37.48417 -36.82884 0.65533 1.63932 -36.79095 340.57049
190.0000 -37.58339 -36.93900 0.64439 1.63255 -36.83394 302.25853
195.0000 -37.50306 -36.96039 0.54267 1.61753 -36.92933 287.21997
200.0000 -37.56925 -37.15887 0.41038 1.62977 -36.85163 304.94874
205.0000 -37.78422 -37.02967 0.75455 1.59351 -37.08182 261.29512
210.0000 -37.12878 -36.51312 0.61566 1.64023 -36.78519 315.13499
215.0000 -37.18260 -36.37241 0.81020 1.71383 -36.31785 414.16597
220.0000 -37.44979 -36.73994 0.70985 1.69749 -36.42158 398.12996
225.0000 -37.13860 -36.69068 0.44792 1.65772 -36.67413 344.20375
230.0000 -37.41555 -36.95253 0.46302 1.63577 -36.81349 303.50551
235.0000 -37.20106 -36.63015 0.57091 1.64138 -36.77790 310.22557
240.0000 -37.57734 -37.07804 0.49930 1.63117 -36.84269 303.15184
245.0000 -37.33939 -36.67862 0.66077 1.60678 -36.99761 268.60922
250.0000 -37.24749 -36.53847 0.70902 1.65633 -36.68298 333.31997
MELTING PROCESS: loop number 2 T-loop= 439.00000000000000
main_MD> interactions number 2 at Temperature= 439.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -2.23766 2.01338 0.11097
force_rgl> df(natom) 0.11555 2.18718 -1.92452
255.0000 -37.49681 -36.86438 0.63243 1.65750 -36.67551 343.01249
260.0000 -37.40588 -36.62989 0.77599 1.64392 -36.76175 352.53078
265.0000 -37.16323 -36.04343 1.11980 1.68932 -36.47349 386.00852
270.0000 -37.04956 -35.81331 1.23624 1.78044 -35.89490 543.89176
275.0000 -37.26499 -36.30975 0.95524 1.76350 -36.00246 517.56907
280.0000 -37.43041 -36.71923 0.71118 1.70159 -36.39557 400.37078
285.0000 -37.19186 -36.44338 0.74848 1.67769 -36.54736 363.84894
290.0000 -37.46257 -36.35501 1.10755 1.73097 -36.20906 469.92822
295.0000 -37.42353 -36.41943 1.00411 1.70449 -36.37716 410.73138
300.0000 -37.04983 -36.34444 0.70540 1.71486 -36.31135 429.38184
305.0000 -37.05238 -36.37071 0.68167 1.69788 -36.41914 414.84746
310.0000 -37.26709 -36.59502 0.67207 1.67034 -36.59400 346.40998
315.0000 -37.16564 -36.02344 1.14221 1.70361 -36.38275 405.69367
320.0000 -37.32387 -36.09213 1.23174 1.73332 -36.19410 455.67810
325.0000 -37.32632 -36.26681 1.05952 1.74718 -36.10612 481.54226
330.0000 -37.05681 -36.28000 0.77681 1.72647 -36.23761 447.48312
335.0000 -37.31382 -36.56119 0.75263 1.73328 -36.19434 468.35630
340.0000 -37.29850 -36.44186 0.85664 1.69459 -36.44002 416.17503
345.0000 -37.06821 -36.26641 0.80180 1.71832 -36.28936 447.82994
350.0000 -37.06645 -36.10135 0.96510 1.71825 -36.28980 405.86127
355.0000 -37.29366 -36.38283 0.91083 1.71810 -36.29075 410.49335
360.0000 -37.46205 -36.28199 1.18006 1.74154 -36.14191 460.71205
365.0000 -36.90654 -36.17076 0.73577 1.73079 -36.21018 457.51568
370.0000 -36.95493 -36.01249 0.94244 1.74078 -36.14674 461.07955
375.0000 -37.31700 -36.23501 1.08199 1.73189 -36.20320 461.06778
380.0000 -37.02019 -35.95856 1.06164 1.72623 -36.23909 442.73225
385.0000 -36.92198 -35.72116 1.20082 1.76184 -36.01301 506.23383
390.0000 -37.28969 -36.50166 0.78803 1.73313 -36.19533 469.38592
395.0000 -36.87916 -35.99808 0.88108 1.71908 -36.28450 430.29614
400.0000 -37.01876 -35.99453 1.02422 1.73823 -36.16292 440.91280
405.0000 -36.94571 -35.92526 1.02046 1.75275 -36.07075 491.13805
410.0000 -36.95592 -36.07283 0.88309 1.78508 -35.86543 489.59253
415.0000 -37.28011 -36.49210 0.78801 1.72203 -36.26581 426.31405
420.0000 -37.25176 -36.45084 0.80092 1.69667 -36.42682 407.40154
425.0000 -37.21383 -36.37912 0.83470 1.69464 -36.43973 399.43339
430.0000 -37.14141 -36.16687 0.97454 1.75257 -36.07189 488.78956
435.0000 -37.02940 -36.35821 0.67118 1.68212 -36.51921 381.22570
440.0000 -37.07466 -36.31743 0.75722 1.71385 -36.31773 438.11807
445.0000 -37.56121 -36.65568 0.90552 1.69590 -36.43173 398.82044
450.0000 -36.89679 -36.34460 0.55219 1.68435 -36.50502 394.95068
455.0000 -37.15353 -36.57859 0.57493 1.70531 -36.37199 400.80554
460.0000 -37.47003 -36.52504 0.94499 1.65339 -36.70161 335.08000
465.0000 -37.30202 -36.19839 1.10363 1.70223 -36.39149 440.37361
470.0000 -37.27922 -36.50875 0.77046 1.72418 -36.25211 457.70146
475.0000 -37.04821 -36.31914 0.72907 1.70293 -36.38706 397.55014
480.0000 -37.04733 -36.21345 0.83388 1.72921 -36.22022 465.44923
485.0000 -37.19400 -36.38485 0.80915 1.74151 -36.14212 446.60298
490.0000 -36.94489 -36.11967 0.82522 1.69693 -36.42520 408.94541
495.0000 -36.92441 -36.19847 0.72594 1.73261 -36.19864 457.35579
500.0000 -37.15320 -36.09993 1.05328 1.73985 -36.15263 459.77714
MELTING PROCESS: loop number 3 T-loop= 539.00000000000000
main_MD> interactions number 3 at Temperature= 539.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 0.96015 1.71617 -0.24507
force_rgl> df(natom) -1.64452 -0.16602 0.56444
505.0000 -37.09373 -35.87846 1.21527 1.76649 -35.98352 504.66711
510.0000 -37.11794 -36.06556 1.05238 1.75286 -36.07002 491.39820
515.0000 -36.88641 -35.63135 1.25506 1.80693 -35.72672 551.73882
520.0000 -36.78130 -35.31548 1.46582 1.86930 -35.33071 621.51300
525.0000 -36.73009 -35.88536 0.84474 1.82385 -35.61930 579.60490
530.0000 -37.09784 -36.09977 0.99807 1.80590 -35.73324 547.72670
535.0000 -36.27425 -34.84236 1.43189 1.82524 -35.61045 572.89181
540.0000 -36.94909 -35.36343 1.58566 1.83698 -35.53588 607.13274
545.0000 -36.74293 -35.47626 1.26667 1.85456 -35.42429 624.85755
550.0000 -36.92360 -35.66221 1.26140 1.78404 -35.87208 532.44880
555.0000 -36.72468 -35.78935 0.93534 1.80781 -35.72112 567.69058
560.0000 -37.26997 -35.71038 1.55958 1.79462 -35.80488 547.97925
565.0000 -37.19648 -35.97177 1.22471 1.76730 -35.97833 538.22959
570.0000 -37.15929 -36.30696 0.85233 1.73435 -36.18756 460.75717
575.0000 -37.12567 -36.36525 0.76042 1.72388 -36.25406 442.08602
580.0000 -37.30482 -36.07472 1.23010 1.69350 -36.44695 386.61491
585.0000 -36.30852 -35.05885 1.24968 1.80027 -35.76900 538.17962
590.0000 -37.33636 -36.27252 1.06385 1.81521 -35.67413 578.20004
595.0000 -37.05542 -35.90448 1.15094 1.77263 -35.94448 530.71226
600.0000 -37.09045 -35.81737 1.27308 1.77658 -35.91940 524.31020
605.0000 -36.64276 -35.07224 1.57053 1.84361 -35.49381 618.84271
610.0000 -36.27026 -35.17029 1.09997 1.84101 -35.51034 642.11858
615.0000 -36.68139 -35.70861 0.97277 1.87797 -35.27564 629.29697
620.0000 -37.10107 -35.74157 1.35950 1.75368 -36.06485 511.39963
625.0000 -37.05311 -35.98056 1.07255 1.78294 -35.87903 519.06366
630.0000 -37.35774 -36.22601 1.13173 1.77709 -35.91618 529.59816
635.0000 -36.61845 -36.02157 0.59688 1.75114 -36.08098 477.97827
640.0000 -36.83539 -35.36453 1.47085 1.79019 -35.83303 531.42681
645.0000 -36.13575 -35.34733 0.78842 1.88446 -35.23445 605.69353
650.0000 -36.95597 -35.67808 1.27789 1.85722 -35.40740 614.31416
655.0000 -36.98290 -35.74691 1.23599 1.82185 -35.63200 584.97387
660.0000 -37.05469 -36.09333 0.96136 1.80802 -35.71978 585.92319
665.0000 -36.67331 -35.48284 1.19047 1.76631 -35.98464 506.94241
670.0000 -36.96338 -35.84812 1.11526 1.81453 -35.67844 558.47769
675.0000 -37.01688 -35.93144 1.08544 1.79091 -35.82845 502.78301
680.0000 -37.20394 -36.43786 0.76608 1.72901 -36.22149 462.26781
685.0000 -37.06346 -36.26348 0.79998 1.72954 -36.21812 452.57716
690.0000 -36.58022 -35.94337 0.63685 1.75996 -36.02494 485.24664
695.0000 -37.07924 -36.19752 0.88172 1.73762 -36.16677 429.06538
700.0000 -36.75638 -35.83731 0.91907 1.75165 -36.07770 473.33543
705.0000 -37.07794 -36.06213 1.01581 1.79805 -35.78307 599.18472
710.0000 -37.05290 -35.91618 1.13672 1.75469 -36.05839 495.38362
715.0000 -37.44449 -36.20392 1.24057 1.78871 -35.84240 562.88286
720.0000 -36.93834 -35.55227 1.38607 1.77789 -35.91113 520.90515
725.0000 -36.52877 -34.82155 1.70722 1.86170 -35.37893 634.72261
730.0000 -37.03027 -35.82070 1.20957 1.87291 -35.30773 657.54815
735.0000 -37.12065 -35.86722 1.25343 1.76448 -35.99626 514.59061
740.0000 -37.08102 -35.83120 1.24982 1.74171 -36.14083 474.46610
745.0000 -37.38009 -36.20879 1.17131 1.77530 -35.92754 558.53194
750.0000 -36.78033 -35.68992 1.09041 1.79267 -35.81726 547.20835
MELTING PROCESS: loop number 4 T-loop= 639.00000000000000
main_MD> interactions number 4 at Temperature= 639.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 2.59160 3.48582 -0.52805
force_rgl> df(natom) 0.21727 -2.07101 -0.19670
755.0000 -36.53390 -35.38238 1.15152 1.80072 -35.76612 554.90587
760.0000 -36.37426 -35.02070 1.35356 1.87348 -35.30414 655.38097
765.0000 -36.53380 -34.98711 1.54669 1.91588 -35.03494 727.42948
770.0000 -36.33660 -35.26420 1.07240 1.83721 -35.53443 614.60161
775.0000 -36.58588 -35.20446 1.38142 1.90210 -35.12245 680.64821
780.0000 -36.58618 -35.20081 1.38537 1.88037 -35.26040 640.46767
785.0000 -36.37392 -34.83748 1.53644 1.94032 -34.87976 772.40043
790.0000 -36.32857 -35.24261 1.08596 1.89151 -35.18969 707.63090
795.0000 -37.10546 -36.24392 0.86154 1.85007 -35.45280 626.86862
800.0000 -36.67303 -35.92644 0.74659 1.76148 -36.01533 471.96352
805.0000 -36.48982 -35.30558 1.18425 1.81428 -35.68005 558.05095
810.0000 -37.13964 -35.90374 1.23590 1.82753 -35.59594 589.09760
815.0000 -36.84502 -35.69464 1.15038 1.80720 -35.72497 530.68425
820.0000 -36.68896 -35.71411 0.97485 1.82429 -35.61648 565.43346
825.0000 -36.18504 -34.89994 1.28510 1.87920 -35.26784 653.03102
830.0000 -36.54232 -34.88366 1.65866 1.92985 -34.94623 731.76608
835.0000 -36.30627 -35.05995 1.24632 1.90135 -35.12720 657.24752
840.0000 -36.64487 -34.92702 1.71785 1.94293 -34.86318 736.25646
845.0000 -36.97350 -35.56032 1.41318 1.88751 -35.21506 690.48188
850.0000 -36.77279 -35.35887 1.41392 1.89904 -35.14183 680.76826
855.0000 -36.66741 -35.45748 1.20994 1.86447 -35.36137 631.82272
860.0000 -37.08138 -36.06672 1.01465 1.82728 -35.59752 608.16879
865.0000 -36.57826 -35.04537 1.53289 1.81807 -35.65598 569.92907
870.0000 -36.61518 -35.18566 1.42952 1.91149 -35.06282 698.81255
875.0000 -36.69047 -35.04874 1.64174 1.87124 -35.31834 665.80756
880.0000 -37.00298 -35.86634 1.13664 1.85606 -35.41476 652.79782
885.0000 -37.11865 -36.26594 0.85270 1.75389 -36.06349 485.59119
890.0000 -36.63025 -35.41024 1.22001 1.83117 -35.57280 615.72278
895.0000 -37.00538 -35.65655 1.34882 1.85161 -35.44300 617.16953
900.0000 -36.40809 -34.68800 1.72009 1.91257 -35.05591 696.09431
905.0000 -36.92418 -35.25507 1.66912 1.89745 -35.15195 706.50880
910.0000 -36.30400 -35.26749 1.03651 1.87075 -35.32148 639.29470
915.0000 -36.38649 -34.60604 1.78046 1.93396 -34.92013 702.55896
920.0000 -36.10402 -34.84005 1.26397 1.95841 -34.76486 789.28722
925.0000 -35.74818 -34.64148 1.10671 1.93820 -34.89317 687.26465
930.0000 -35.85848 -34.76587 1.09261 1.90633 -35.09557 629.87999
935.0000 -35.45812 -34.24570 1.21242 1.98500 -34.59601 780.00394
940.0000 -36.12870 -35.20232 0.92639 1.95083 -34.81302 798.97530
945.0000 -37.04286 -35.60682 1.43605 1.83637 -35.53977 615.04631
950.0000 -36.07191 -34.70711 1.36480 1.93823 -34.89303 742.32660
955.0000 -36.67310 -35.48920 1.18390 1.86339 -35.36824 636.68282
960.0000 -36.31962 -34.06662 2.25300 1.95298 -34.79932 704.10901
965.0000 -36.79162 -35.06015 1.73147 1.95755 -34.77034 747.79760
970.0000 -36.68292 -35.27376 1.40916 1.87970 -35.26465 641.77452
975.0000 -36.49779 -35.36159 1.13621 1.86573 -35.35335 634.23078
980.0000 -36.25674 -34.55459 1.70215 1.95911 -34.76043 751.46663
985.0000 -36.23190 -35.19050 1.04141 1.91467 -35.04263 651.02023
990.0000 -36.43775 -34.89928 1.53848 1.90500 -35.10400 665.25345
995.0000 -36.44900 -34.87546 1.57354 1.97834 -34.63830 770.92010
1000.0000 -36.59815 -35.58870 1.00945 1.88634 -35.22251 686.61598
MELTING PROCESS: loop number 5 T-loop= 739.00000000000000
main_MD> interactions number 5 at Temperature= 739.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -1.03820 2.46071 -3.06056
force_rgl> df(natom) -0.94479 0.14589 4.51074
1005.0000 -36.16656 -34.42297 1.74360 1.92798 -34.95807 712.80032
1010.0000 -36.40266 -35.14880 1.25385 1.94885 -34.82560 726.83225
1015.0000 -36.72408 -35.26050 1.46358 1.93932 -34.88607 669.21225
1020.0000 -36.65801 -34.94389 1.71412 1.91678 -35.02923 687.56068
1025.0000 -36.27449 -34.73060 1.54390 1.97696 -34.64711 750.63583
1030.0000 -37.00686 -34.80415 2.20271 1.97640 -34.65066 798.93727
1035.0000 -36.83908 -35.48275 1.35633 1.83379 -35.55615 629.08544
1040.0000 -36.73417 -34.80355 1.93061 1.86887 -35.33343 617.75386
1045.0000 -36.53343 -34.61113 1.92229 1.96166 -34.74426 804.45530
1050.0000 -35.78651 -33.90861 1.87789 2.01767 -34.38857 870.64383
1055.0000 -35.79154 -34.36696 1.42458 2.09191 -33.91723 854.68350
1060.0000 -35.92305 -34.29805 1.62500 2.03020 -34.30902 752.12477
1065.0000 -36.47265 -34.82263 1.65002 2.02435 -34.34618 813.44171
1070.0000 -36.18324 -34.46068 1.72257 1.98517 -34.59496 798.28362
1075.0000 -36.28580 -34.90964 1.37616 1.94336 -34.86045 704.05140
1080.0000 -35.47723 -33.76173 1.71550 2.02544 -34.33927 839.82450
1085.0000 -36.10249 -34.58331 1.51918 2.00880 -34.44495 742.09748
1090.0000 -36.36295 -34.88284 1.48011 1.95517 -34.78546 756.64260
1095.0000 -36.69170 -35.28021 1.41149 1.89028 -35.19749 727.35559
1100.0000 -36.11111 -34.94514 1.16598 1.89820 -35.14716 708.81136
1105.0000 -36.50093 -34.99552 1.50541 1.92461 -34.97949 719.25873
1110.0000 -36.22944 -34.97975 1.24969 1.90034 -35.13359 684.75712
1115.0000 -36.48963 -35.03044 1.45919 1.90870 -35.08054 684.48836
1120.0000 -36.88550 -35.69195 1.19355 1.89086 -35.19381 679.72308
1125.0000 -36.64492 -35.42829 1.21663 1.86779 -35.34025 612.30343
1130.0000 -36.72232 -35.37218 1.35014 1.90540 -35.10146 662.05908
1135.0000 -37.28359 -35.69744 1.58615 1.84397 -35.49153 562.99823
1140.0000 -35.92762 -34.91225 1.01537 1.87130 -35.31797 661.64094
1145.0000 -36.34878 -34.90421 1.44456 1.94090 -34.87607 677.12575
1150.0000 -37.09684 -35.31584 1.78101 1.93011 -34.94454 682.59647
1155.0000 -36.53570 -35.00774 1.52796 1.87598 -35.28827 656.37184
1160.0000 -36.31816 -34.96161 1.35655 1.92138 -35.00001 718.31830
1165.0000 -36.24706 -34.78046 1.46661 1.99690 -34.52050 790.69667
1170.0000 -36.48000 -34.70345 1.77655 1.96216 -34.74108 734.74779
1175.0000 -36.14101 -34.78955 1.35146 1.92995 -34.94561 651.12916
1180.0000 -35.79262 -33.91173 1.88088 2.03319 -34.29007 834.68377
1185.0000 -36.05453 -34.72710 1.32743 2.03225 -34.29603 895.43748
1190.0000 -36.27472 -34.23495 2.03976 2.05307 -34.16384 821.83591
1195.0000 -36.44090 -34.74863 1.69227 2.02166 -34.36326 850.50036
1200.0000 -35.98625 -33.70222 2.28403 2.05659 -34.14144 903.68200
1205.0000 -35.85229 -34.39112 1.46116 2.09859 -33.87478 936.76949
1210.0000 -36.01525 -34.33472 1.68053 2.02011 -34.37313 820.93181
1215.0000 -36.04310 -34.69497 1.34813 1.94303 -34.86253 755.00634
1220.0000 -36.34158 -34.95565 1.38593 1.93477 -34.91495 702.95286
1225.0000 -35.82310 -34.17591 1.64718 1.97923 -34.63270 767.99437
1230.0000 -36.64700 -34.76757 1.87943 1.99082 -34.55909 780.68471
1235.0000 -36.73756 -35.20073 1.53683 1.88319 -35.24249 679.68529
1240.0000 -37.18784 -36.05068 1.13717 1.82472 -35.61373 632.82585
1245.0000 -36.67119 -35.66987 1.00132 1.76508 -35.99243 554.69566
1250.0000 -36.32818 -35.13895 1.18922 1.85709 -35.40822 626.96270
MELTING PROCESS: loop number 6 T-loop= 839.00000000000000
main_MD> interactions number 6 at Temperature= 839.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 0.45529 -0.74914 -0.46516
force_rgl> df(natom) 1.03455 0.69057 -1.80030
1255.0000 -36.53140 -35.13588 1.39552 1.95570 -34.78210 752.28457
1260.0000 -36.41927 -34.98999 1.42928 1.92962 -34.94766 731.66430
1265.0000 -36.19112 -34.12684 2.06429 1.98113 -34.62060 803.06813
1270.0000 -36.75396 -34.40909 2.34487 2.03599 -34.27225 829.82720
1275.0000 -34.90679 -33.53683 1.36995 2.07721 -34.01054 914.15037
1280.0000 -36.01991 -33.87142 2.14849 2.11239 -33.78717 938.33349
1285.0000 -35.85209 -34.07487 1.77721 2.09861 -33.87466 901.05135
1290.0000 -35.73886 -34.14115 1.59772 2.09945 -33.86932 905.87810
1295.0000 -35.46470 -33.49780 1.96690 2.09593 -33.89166 888.86370
1300.0000 -36.36135 -34.54858 1.81277 2.07516 -34.02356 875.89530
1305.0000 -36.10499 -34.02487 2.08013 2.03189 -34.29828 915.43416
1310.0000 -36.00972 -33.95254 2.05718 2.08032 -33.99076 932.21452
1315.0000 -35.85914 -34.27542 1.58373 2.02136 -34.36513 820.16395
1320.0000 -35.96093 -33.75897 2.20197 2.14297 -33.59299 938.36499
1325.0000 -36.54881 -35.05089 1.49792 1.99869 -34.50911 768.79070
1330.0000 -36.04269 -34.27358 1.76911 2.03356 -34.28770 863.42708
1335.0000 -36.09630 -34.70582 1.39048 2.00518 -34.46789 818.78839
1340.0000 -35.80962 -34.01521 1.79441 2.02798 -34.32315 810.43948
1345.0000 -35.66054 -33.94637 1.71418 2.08017 -33.99172 887.82298
1350.0000 -35.46587 -33.73211 1.73376 2.10091 -33.86004 920.35143
1355.0000 -34.82348 -33.11516 1.70832 2.10516 -33.83305 804.66396
1360.0000 -35.52643 -33.70555 1.82088 2.15845 -33.49471 938.32411
1365.0000 -35.74556 -33.97773 1.76783 2.17140 -33.41249 981.67586
1370.0000 -35.89460 -34.23823 1.65637 2.04596 -34.20896 829.39075
1375.0000 -36.60192 -35.00729 1.59464 1.99970 -34.50267 767.94155
1380.0000 -36.46336 -34.67864 1.78471 1.86008 -35.38921 620.02211
1385.0000 -36.98545 -35.23681 1.74864 1.92537 -34.97468 738.75775
1390.0000 -35.95750 -33.94430 2.01320 1.93915 -34.88718 715.10451
1395.0000 -35.75189 -33.46610 2.28578 2.13082 -33.67014 990.92602
1400.0000 -36.13751 -34.32866 1.80885 2.10355 -33.84326 955.40043
1405.0000 -36.07842 -35.10005 0.97837 1.94752 -34.83404 738.23577
1410.0000 -36.22706 -34.95334 1.27372 1.94463 -34.85239 732.38541
1415.0000 -36.77710 -35.44256 1.33453 1.86968 -35.32829 642.04284
1420.0000 -36.53415 -35.26877 1.26538 1.90274 -35.11834 666.11197
1425.0000 -36.20499 -34.10062 2.10437 1.99441 -34.53629 805.58735
1430.0000 -36.23723 -34.64378 1.59345 2.01881 -34.38138 795.86562
1435.0000 -35.65768 -34.04521 1.61248 2.03592 -34.27272 821.14442
1440.0000 -36.14899 -34.27223 1.87675 2.04081 -34.24167 824.63883
1445.0000 -35.59567 -33.85251 1.74315 2.03864 -34.25544 845.46583
1450.0000 -35.67427 -34.68481 0.98946 2.08220 -33.97882 851.60896
1455.0000 -35.64235 -34.20390 1.43845 1.99553 -34.52918 794.67729
1460.0000 -35.59713 -33.52901 2.06812 2.09532 -33.89557 965.03521
1465.0000 -35.37880 -33.69600 1.68280 2.10034 -33.86370 958.73364
1470.0000 -35.48593 -33.38792 2.09801 2.17025 -33.41976 926.45846
1475.0000 -35.19605 -33.59727 1.59878 2.10211 -33.85245 919.94959
1480.0000 -35.87955 -34.18895 1.69060 2.03345 -34.28842 846.36787
1485.0000 -36.00263 -34.53101 1.47162 2.00913 -34.44285 786.59319
1490.0000 -36.67185 -34.98282 1.68903 1.91283 -35.05426 704.57205
1495.0000 -35.48506 -33.88879 1.59627 2.03106 -34.30357 884.60682
1500.0000 -35.07378 -33.57687 1.49691 2.13607 -33.63677 935.09421
MELTING PROCESS: loop number 7 T-loop= 939.00000000000000
main_MD> interactions number 7 at Temperature= 939.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -3.12339 -0.97295 -0.66088
force_rgl> df(natom) -2.17011 1.17615 2.62736
1505.0000 -34.38221 -32.93051 1.45170 2.16646 -33.44384 914.91407
1510.0000 -34.48951 -32.35784 2.13167 2.25018 -32.91226 930.63239
1515.0000 -35.36156 -33.02922 2.33234 2.28941 -32.66314 1092.08696
1520.0000 -35.76787 -34.10865 1.65922 2.17019 -33.42016 926.97005
1525.0000 -35.43848 -33.50217 1.93631 2.06192 -34.10761 885.66698
1530.0000 -36.11796 -33.93643 2.18153 2.06173 -34.10883 933.29610
1535.0000 -34.00975 -32.85213 1.15762 2.18785 -33.30805 917.39418
1540.0000 -35.21256 -32.44671 2.76586 2.28061 -32.71902 1038.25220
1545.0000 -35.18785 -33.26433 1.92352 2.21214 -33.15381 1092.83770
1550.0000 -35.81140 -34.51368 1.29772 2.08941 -33.93310 901.05616
1555.0000 -36.22028 -34.49168 1.72860 1.98367 -34.60446 726.81320
1560.0000 -36.48947 -35.23477 1.25470 1.90643 -35.09493 664.33433
1565.0000 -35.79886 -33.94217 1.85669 1.95106 -34.81152 712.99609
1570.0000 -35.45322 -33.51058 1.94264 2.09361 -33.90641 882.22910
1575.0000 -35.03831 -33.04839 1.98992 2.16847 -33.43108 969.43081
1580.0000 -35.15388 -33.59569 1.55819 2.21093 -33.16147 975.00946
1585.0000 -35.92105 -33.96246 1.95859 2.08465 -33.96328 765.08649
1590.0000 -35.55862 -33.01350 2.54512 2.15648 -33.50723 945.47904
1595.0000 -35.89430 -33.29670 2.59759 2.26874 -32.79437 1064.20526
1600.0000 -35.94643 -34.05732 1.88911 2.15187 -33.53648 1006.49500
1605.0000 -35.74111 -33.50983 2.23128 2.07735 -34.00964 959.49973
1610.0000 -36.24629 -34.16449 2.08180 2.13967 -33.61397 948.34004
1615.0000 -35.98776 -33.84672 2.14104 2.03144 -34.30114 882.33117
1620.0000 -35.75595 -33.59220 2.16375 2.09487 -33.89841 923.98210
1625.0000 -36.09927 -33.87853 2.22073 2.18461 -33.32857 1097.41713
1630.0000 -35.46296 -32.97516 2.48780 2.13215 -33.66167 943.24462
1635.0000 -35.22032 -32.47246 2.74786 2.29887 -32.60306 1109.25981
1640.0000 -35.02941 -33.02840 2.00101 2.22999 -33.04043 1121.49070
1645.0000 -36.21409 -33.72943 2.48466 2.14023 -33.61042 919.17232
1650.0000 -35.57396 -32.99864 2.57533 2.19453 -33.26560 1057.22601
1655.0000 -35.41511 -32.60556 2.80955 2.13873 -33.61988 939.31900
1660.0000 -35.83514 -32.52840 3.30675 2.30051 -32.59266 1127.74516
1665.0000 -35.73205 -33.30024 2.43182 2.25116 -32.90604 1034.93985
1670.0000 -35.96182 -34.23601 1.72581 2.14708 -33.56692 952.41809
1675.0000 -36.39101 -34.47078 1.92022 2.07505 -34.02425 914.04930
1680.0000 -34.79804 -33.05493 1.74311 2.15126 -33.54038 988.47194
1685.0000 -34.81575 -32.99155 1.82419 2.26529 -32.81630 1048.09716
1690.0000 -35.04141 -33.22297 1.81844 2.24595 -32.93910 1041.10403
1695.0000 -35.33360 -33.25028 2.08332 2.11145 -33.79314 947.29186
1700.0000 -35.56036 -32.91201 2.64836 2.22956 -33.04315 1040.71735
1705.0000 -35.06263 -32.55571 2.50692 2.25569 -32.87726 1099.03557
1710.0000 -35.68715 -33.67498 2.01218 2.17905 -33.36389 1018.70153
1715.0000 -35.71119 -33.66421 2.04698 2.13914 -33.61728 1003.97509
1720.0000 -36.17286 -34.82386 1.34900 2.07969 -33.99478 914.06994
1725.0000 -36.06520 -34.47476 1.59044 2.01734 -34.39069 890.33532
1730.0000 -35.83827 -33.91072 1.92755 2.07798 -34.00564 831.75518
1735.0000 -35.87969 -33.42510 2.45458 2.14554 -33.57667 908.23940
1740.0000 -35.73322 -33.71199 2.02123 2.16265 -33.46801 1032.55495
1745.0000 -34.83755 -33.19544 1.64211 2.10167 -33.85520 859.78165
1750.0000 -34.95775 -32.95481 2.00294 2.22619 -33.06458 993.71392
MELTING PROCESS: loop number 8 T-loop= 1039.0000000000000
main_MD> interactions number 8 at Temperature= 1039.0000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 0.53528 2.77894 -1.09557
force_rgl> df(natom) -4.18874 -7.37326 0.12662
1755.0000 -35.02743 -31.97083 3.05659 2.32435 -32.44131 1134.13666
1760.0000 -35.39399 -32.87097 2.52301 2.34060 -32.33809 1165.67495
1765.0000 -34.58130 -32.19901 2.38229 2.28500 -32.69117 1096.07559
1770.0000 -34.43388 -32.57646 1.85742 2.36205 -32.20189 1135.44517
1775.0000 -35.82669 -33.79380 2.03289 2.11708 -33.75736 910.09018
1780.0000 -35.22925 -33.22163 2.00763 2.18897 -33.30093 1065.72121
1785.0000 -36.25955 -33.89829 2.36126 2.20988 -33.16815 1003.92076
1790.0000 -35.06823 -33.32185 1.74638 2.07775 -34.00713 916.91095
1795.0000 -34.22519 -32.36025 1.86494 2.18415 -33.33148 1045.39266
1800.0000 -34.45163 -32.68699 1.76464 2.32584 -32.43185 1128.60477
1805.0000 -34.88563 -32.79977 2.08586 2.29427 -32.63227 1050.76185
1810.0000 -35.07171 -33.14519 1.92651 2.30289 -32.57757 1063.32982
1815.0000 -35.40379 -32.96812 2.43567 2.22181 -33.09237 1005.86181
1820.0000 -34.91473 -32.99067 1.92406 2.32158 -32.45889 1190.61828
1825.0000 -34.51426 -32.24091 2.27335 2.28234 -32.70804 1063.01078
1830.0000 -34.46972 -32.68081 1.78890 2.35585 -32.24128 1100.59836
1835.0000 -35.15980 -32.77431 2.38549 2.31959 -32.47154 1006.52157
1840.0000 -35.39590 -32.72187 2.67404 2.27234 -32.77154 1025.64950
1845.0000 -34.76094 -32.94431 1.81663 2.27168 -32.77572 994.55800
1850.0000 -34.63537 -32.83563 1.79974 2.18985 -33.29530 954.22347
1855.0000 -35.00238 -32.64540 2.35698 2.28518 -32.69004 1095.56665
1860.0000 -35.01303 -32.35638 2.65665 2.23594 -33.00268 1076.85481
1865.0000 -35.13952 -32.18631 2.95320 2.29337 -32.63802 1061.49704
1870.0000 -35.82400 -33.05246 2.77154 2.32491 -32.43773 1244.04577
1875.0000 -33.50936 -31.10630 2.40306 2.39556 -31.98915 1201.76791
1880.0000 -35.50344 -33.23769 2.26575 2.43668 -31.72802 1340.47614
1885.0000 -35.89170 -34.47823 1.41347 2.14034 -33.60967 954.33377
1890.0000 -36.06765 -33.08819 2.97946 2.12930 -33.67977 976.12519
1895.0000 -35.14887 -33.10870 2.04017 2.21648 -33.12626 979.11057
1900.0000 -35.24703 -32.74677 2.50026 2.33361 -32.38248 1104.98681
1905.0000 -35.36977 -32.87107 2.49870 2.32605 -32.43049 1048.21493
1910.0000 -33.56344 -31.03256 2.53088 2.40876 -31.90534 1215.82342
1915.0000 -34.86759 -32.54851 2.31908 2.39951 -31.96403 1201.14417
1920.0000 -34.97451 -32.95667 2.01784 2.31802 -32.48151 973.54726
1925.0000 -34.59919 -31.72206 2.87712 2.32141 -32.45998 1184.71638
1930.0000 -36.00708 -34.28623 1.72085 2.16108 -33.47800 1059.53024
1935.0000 -35.22414 -33.12506 2.09908 2.15697 -33.50410 976.84916
1940.0000 -35.20308 -33.66033 1.54276 2.21034 -33.16521 1050.21108
1945.0000 -34.95360 -33.09967 1.85393 2.16940 -33.42519 854.07653
1950.0000 -34.43580 -32.35237 2.08343 2.23816 -32.98860 967.32120
1955.0000 -34.67603 -32.91671 1.75932 2.19589 -33.25695 945.38113
1960.0000 -35.48242 -33.08356 2.39886 2.22190 -33.09181 1013.78750
1965.0000 -33.94603 -31.60104 2.34499 2.36448 -32.18647 1194.96909
1970.0000 -34.52538 -31.98389 2.54149 2.45707 -31.59858 1306.86068
1975.0000 -33.40319 -31.12084 2.28234 2.43986 -31.70787 1215.18046
1980.0000 -34.32689 -31.32403 3.00286 2.48876 -31.39736 1319.95296
1985.0000 -35.01138 -32.70325 2.30813 2.36994 -32.15179 1225.34647
1990.0000 -34.25820 -32.19939 2.05881 2.30060 -32.59212 1106.75428
1995.0000 -34.70023 -32.24595 2.45428 2.32167 -32.45834 1078.08654
2000.0000 -34.93922 -32.28169 2.65753 2.32358 -32.44619 1120.82380
MELTING PROCESS: loop number 9 T-loop= 1139.0000000000000
main_MD> interactions number 9 at Temperature= 1139.0000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -0.87914 0.35103 2.26480
force_rgl> df(natom) -5.33007 -2.39207 0.12828
2005.0000 -36.14845 -33.62979 2.51866 2.23035 -33.03817 1074.91606
2010.0000 -36.36274 -34.53952 1.82322 2.13822 -33.62314 985.23412
2015.0000 -36.03044 -34.00637 2.02407 1.96692 -34.71083 774.23278
2020.0000 -35.37010 -32.59524 2.77486 2.15436 -33.52064 969.94749
2025.0000 -35.56842 -33.55175 2.01667 2.22935 -33.04450 1061.92032
2030.0000 -34.66741 -31.57852 3.08889 2.26803 -32.79892 1123.68618
2035.0000 -33.62590 -31.58918 2.03672 2.51120 -31.25489 1388.74059
2040.0000 -34.48578 -32.52494 1.96084 2.36009 -32.21434 1259.05740
2045.0000 -34.51972 -32.59453 1.92519 2.24094 -32.97089 1020.24203
2050.0000 -34.63797 -32.68339 1.95458 2.26132 -32.84153 1075.79194
2055.0000 -34.70053 -31.88856 2.81197 2.38176 -32.07678 1169.91777
2060.0000 -36.01161 -33.00537 3.00624 2.34153 -32.33222 1108.69598
2065.0000 -34.10246 -31.21996 2.88250 2.38221 -32.07392 1184.75422
2070.0000 -35.00483 -32.87909 2.12574 2.35544 -32.24391 1158.11932
2075.0000 -35.22712 -32.16625 3.06086 2.29764 -32.61090 1134.80837
2080.0000 -34.89616 -32.34725 2.54891 2.33687 -32.36181 1144.86803
2085.0000 -33.46182 -31.88794 1.57387 2.36332 -32.19386 1049.70818
2090.0000 -34.56456 -32.36052 2.20405 2.37650 -32.11014 1180.28095
2095.0000 -33.57005 -29.83712 3.73294 2.52011 -31.19827 1349.73276
2100.0000 -33.14072 -30.21705 2.92367 2.65990 -30.31070 1519.13959
2105.0000 -34.44078 -32.23821 2.20256 2.51716 -31.21700 1352.18063
2110.0000 -34.77992 -32.97868 1.80124 2.38349 -32.06581 1085.10287
2115.0000 -35.61984 -33.07823 2.54161 2.31444 -32.50421 1194.52767
2120.0000 -35.57533 -33.72366 1.85167 2.13322 -33.65492 977.67115
2125.0000 -34.96258 -33.05359 1.90899 2.12595 -33.70105 955.90893
2130.0000 -34.67891 -33.25171 1.42721 2.19605 -33.25594 1105.50640
2135.0000 -35.18667 -33.06932 2.11735 2.25076 -32.90858 980.54946
2140.0000 -36.15817 -33.77871 2.37946 2.18393 -33.33292 936.75798
2145.0000 -34.71741 -32.78980 1.92762 2.11544 -33.76782 933.83341
2150.0000 -34.45504 -31.73168 2.72337 2.38172 -32.07701 1203.33024
2155.0000 -35.49991 -32.88146 2.61845 2.36754 -32.16707 1253.15954
2160.0000 -34.14032 -32.03778 2.10254 2.31287 -32.51417 1135.34731
2165.0000 -34.68334 -32.45047 2.23287 2.30675 -32.55302 1068.94290
2170.0000 -34.55334 -32.02520 2.52814 2.24978 -32.91476 1011.64450
2175.0000 -34.72291 -32.91881 1.80410 2.35252 -32.26243 1183.19431
2180.0000 -34.10944 -32.85183 1.25761 2.33374 -32.38169 1205.97657
2185.0000 -35.35427 -32.86524 2.48903 2.16251 -33.46889 929.09293
2190.0000 -34.62974 -32.40872 2.22102 2.29905 -32.60192 1128.53207
2195.0000 -34.92474 -32.66231 2.26243 2.27440 -32.75845 1086.75147
2200.0000 -34.70309 -31.89836 2.80474 2.42367 -31.81067 1250.03994
2205.0000 -35.49034 -32.65550 2.83483 2.31858 -32.47792 1157.77191
2210.0000 -35.29401 -31.95136 3.34265 2.28814 -32.67119 1107.26233
2215.0000 -33.92683 -31.36024 2.56659 2.42328 -31.81313 1222.58267
2220.0000 -34.59706 -31.89889 2.69817 2.52262 -31.18239 1278.85195
2225.0000 -34.26368 -32.02733 2.23635 2.37976 -32.08944 1161.58119
2230.0000 -35.08906 -33.30864 1.78042 2.34158 -32.33191 1214.02645
2235.0000 -34.12611 -32.64567 1.48044 2.25145 -32.90415 1005.80844
2240.0000 -35.36457 -32.65564 2.70893 2.29685 -32.61593 1059.68610
2245.0000 -35.46352 -32.91244 2.55108 2.27702 -32.74182 1214.43021
2250.0000 -33.40982 -30.72892 2.68089 2.31008 -32.53188 1097.04863
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 37.8293378 [s].
main_MD> Deallocating global variables