nanoparticlesims/growth_Melting_Silver_ICO_4091/meltingSims/run_65/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_65.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 = 65 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: 65 6500
main_MD> Size of nv and nvoiz: 65 6500
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 = 65
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> 3.6005959080661620E-002 3.5152224072754625E-002 -1.2660658964146767E-003 initial drift of cluster / NP1 for coalescence
init> 0.33580321676132480 0.36461041977151437 0.29514852651735252 scaling for velocity /for coalescence NP1
init.f90 > facguy = 1.7144811062756217E-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) -1.12944 1.73171 1.74325
force_rgl> df(natom) 0.40233 -0.32065 -1.18312
preparo> THERMALIZATION PROCESS AT 255.75457755141551
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
5000 -163.90913051748541 2.5467635240279769 -166.45589404151337 3.6675097781062771E-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= 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) 0.47684 -0.33202 -0.01267
force_rgl> df(natom) -0.86299 -1.97812 -1.16512
5.0000 -165.12213 -162.12748 2.99465 1.76267 -163.25428 315.74630
10.0000 -165.43431 -162.26273 3.17158 1.82084 -162.31380 361.17453
15.0000 -165.65645 -162.73805 2.91841 1.81861 -162.34995 359.87551
20.0000 -165.69585 -162.24468 3.45117 1.79294 -162.76488 335.29386
25.0000 -165.76256 -163.26935 2.49320 1.79818 -162.68025 342.63600
30.0000 -166.07873 -162.99123 3.08750 1.76574 -163.20469 320.82064
35.0000 -164.92091 -162.21862 2.70230 1.80385 -162.58850 343.45816
40.0000 -165.37055 -162.26097 3.10957 1.83165 -162.13906 366.31260
45.0000 -165.61322 -162.48511 3.12812 1.83972 -162.00861 372.25174
50.0000 -165.19139 -161.92516 3.26623 1.82007 -162.32630 360.14702
55.0000 -165.17549 -162.32572 2.84977 1.84307 -161.95448 380.70706
60.0000 -165.42457 -162.59924 2.82534 1.82651 -162.22219 356.42981
65.0000 -165.01360 -162.31833 2.69526 1.79813 -162.68108 334.38543
70.0000 -165.51923 -162.09309 3.42614 1.82275 -162.28299 357.98884
75.0000 -165.74340 -163.15441 2.58900 1.78484 -162.89582 321.44147
80.0000 -164.77087 -162.22646 2.54441 1.78410 -162.90777 317.40220
85.0000 -164.86253 -161.69537 3.16716 1.82263 -162.28494 353.07395
90.0000 -165.50592 -162.13966 3.36626 1.82980 -162.16895 356.00027
95.0000 -165.13523 -162.08591 3.04933 1.84366 -161.94491 369.61171
100.0000 -164.96483 -162.06072 2.90411 1.83103 -162.14916 363.86839
105.0000 -165.45236 -162.87680 2.57556 1.77874 -162.99449 313.43451
110.0000 -165.13291 -162.53227 2.60064 1.78701 -162.86075 319.61424
115.0000 -165.38605 -162.16939 3.21666 1.83769 -162.04140 368.60779
120.0000 -165.22917 -162.13715 3.09202 1.83904 -162.01964 366.34171
125.0000 -165.43394 -162.78175 2.65218 1.81313 -162.43846 346.58066
130.0000 -164.95245 -161.86214 3.09031 1.81563 -162.39813 346.48290
135.0000 -164.71633 -161.24699 3.46934 1.85281 -161.79710 381.59612
140.0000 -164.68874 -162.00707 2.68167 1.85431 -161.77285 363.32608
145.0000 -164.86570 -161.15873 3.70697 1.88668 -161.24950 390.41419
150.0000 -164.38782 -161.78075 2.60707 1.88055 -161.34862 381.57609
155.0000 -164.92061 -161.72597 3.19464 1.86594 -161.58482 370.40793
160.0000 -165.26717 -162.17203 3.09514 1.83148 -162.14183 358.68533
165.0000 -164.94454 -161.96504 2.97951 1.83405 -162.10037 360.39330
170.0000 -164.48188 -161.54864 2.93324 1.83463 -162.09090 362.29060
175.0000 -164.83681 -162.21133 2.62547 1.85621 -161.74213 381.47825
180.0000 -165.69394 -162.53320 3.16075 1.82940 -162.17544 355.33528
185.0000 -165.88407 -162.89295 2.99112 1.80233 -162.61305 330.93517
190.0000 -165.22976 -162.57348 2.65628 1.78779 -162.84815 316.59830
195.0000 -165.09292 -162.19195 2.90097 1.80406 -162.58514 335.12469
200.0000 -165.42770 -162.56549 2.86221 1.80896 -162.50598 340.35768
205.0000 -165.02157 -161.67381 3.34776 1.85752 -161.72093 383.88539
210.0000 -165.20196 -162.48510 2.71686 1.83883 -162.02302 369.25323
215.0000 -165.30575 -162.86866 2.43710 1.80392 -162.58744 342.46384
220.0000 -165.18393 -162.24403 2.93990 1.80592 -162.55507 332.38309
225.0000 -165.89883 -162.91801 2.98083 1.82145 -162.30406 348.24087
230.0000 -164.79144 -162.38054 2.41089 1.80888 -162.50714 337.58572
235.0000 -165.48148 -162.53173 2.94975 1.80116 -162.63203 327.81973
240.0000 -165.08671 -162.11492 2.97180 1.81530 -162.40339 348.65890
245.0000 -165.36065 -162.77480 2.58585 1.79851 -162.67480 330.90641
250.0000 -165.47367 -163.08170 2.39197 1.80223 -162.61480 338.21363
MELTING PROCESS: loop number 2 T-loop= 455.00000000000000
main_MD> interactions number 2 at Temperature= 455.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 1.01459 1.18635 -0.99481
force_rgl> df(natom) 1.35683 0.22319 2.03832
255.0000 -164.95730 -162.12542 2.83188 1.80721 -162.53425 335.64078
260.0000 -164.38611 -161.17446 3.21165 1.87943 -161.36664 406.17308
265.0000 -164.08291 -160.11693 3.96597 1.93014 -160.54684 446.37539
270.0000 -164.39748 -160.57284 3.82464 1.93431 -160.47955 452.47054
275.0000 -164.44371 -161.03746 3.40624 1.90382 -160.97243 428.46281
280.0000 -164.62318 -160.49029 4.13289 1.94429 -160.31817 460.14502
285.0000 -164.72414 -161.20775 3.51639 1.94315 -160.33664 464.97054
290.0000 -164.80201 -161.02383 3.77818 1.88882 -161.21488 414.13519
295.0000 -165.29482 -161.73904 3.55577 1.90502 -160.95292 415.74291
300.0000 -164.21990 -160.26966 3.95025 1.92595 -160.61456 436.03181
305.0000 -163.97747 -160.44600 3.53147 1.93883 -160.40641 452.74656
310.0000 -163.60584 -159.75293 3.85291 1.95768 -160.10175 466.69258
315.0000 -163.85572 -159.01920 4.83652 2.01068 -159.24486 507.25694
320.0000 -163.21590 -159.67153 3.54437 1.99724 -159.46213 499.73469
325.0000 -163.34538 -159.46938 3.87600 2.01433 -159.18580 512.66954
330.0000 -164.13683 -160.39514 3.74169 1.94832 -160.25304 459.48617
335.0000 -164.13637 -160.36866 3.76772 1.95067 -160.21500 466.11532
340.0000 -163.36407 -158.86669 4.49737 1.98051 -159.73269 487.72478
345.0000 -163.94604 -159.99050 3.95554 2.01634 -159.15335 507.82643
350.0000 -164.22551 -160.72717 3.49834 1.91811 -160.74136 422.68170
355.0000 -163.20383 -158.72831 4.47552 1.95575 -160.13282 457.80410
360.0000 -163.70475 -159.94405 3.76071 2.00668 -159.30959 492.70843
365.0000 -163.47549 -158.83607 4.63942 1.98113 -159.72251 480.59057
370.0000 -163.28745 -159.29596 3.99149 2.01646 -159.15146 504.08299
375.0000 -163.79001 -160.16132 3.62869 1.98542 -159.65324 483.19289
380.0000 -164.43299 -160.45162 3.98137 1.93032 -160.54400 446.91960
385.0000 -163.93774 -160.05285 3.88490 1.93814 -160.41753 455.36452
390.0000 -162.72131 -158.42531 4.29600 2.00218 -159.38233 496.14175
395.0000 -163.81775 -159.22673 4.59102 2.02169 -159.06687 512.25820
400.0000 -163.76580 -159.74633 4.01948 1.98720 -159.62448 490.22654
405.0000 -163.30106 -159.72974 3.57132 1.97180 -159.87349 460.74009
410.0000 -163.51739 -159.45464 4.06275 1.96828 -159.93024 457.50272
415.0000 -164.27824 -160.19519 4.08304 1.95378 -160.16474 470.51192
420.0000 -164.19337 -160.64213 3.55123 1.93225 -160.51277 459.28805
425.0000 -164.16436 -160.20944 3.95492 1.94293 -160.34007 468.43678
430.0000 -164.66420 -160.37512 4.28908 1.96428 -159.99503 491.70149
435.0000 -164.13742 -161.30759 2.82983 1.89427 -161.12686 418.64759
440.0000 -163.92832 -160.27403 3.65429 1.89994 -161.03511 421.70584
445.0000 -164.35169 -160.56680 3.78489 1.93435 -160.47890 446.95243
450.0000 -164.01336 -159.92996 4.08340 1.95746 -160.10529 467.39129
455.0000 -164.50599 -160.41280 4.09319 1.96062 -160.05422 471.00773
460.0000 -163.37319 -159.74055 3.63265 1.95969 -160.06925 446.95902
465.0000 -163.57198 -159.74222 3.82976 1.97887 -159.75909 456.47022
470.0000 -163.72483 -159.41811 4.30672 1.97904 -159.75629 445.98785
475.0000 -164.93702 -160.34560 4.59142 1.97461 -159.82804 448.60382
480.0000 -162.98063 -159.45641 3.52422 1.97880 -159.76025 451.14362
485.0000 -163.41084 -159.08350 4.32733 2.04335 -158.71667 493.51542
490.0000 -163.59554 -159.70903 3.88651 2.01092 -159.24096 495.71036
495.0000 -163.64598 -159.65380 3.99218 1.97810 -159.77159 479.65137
500.0000 -163.18469 -159.46501 3.71969 1.99873 -159.43812 494.52784
MELTING PROCESS: loop number 3 T-loop= 555.00000000000000
main_MD> interactions number 3 at Temperature= 555.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 1.66635 0.77736 -0.12415
force_rgl> df(natom) -0.15114 0.94973 0.52795
505.0000 -163.16975 -159.01931 4.15044 2.02161 -159.06812 504.09819
510.0000 -162.03659 -156.89242 5.14417 2.09751 -157.84109 561.96681
515.0000 -160.77255 -156.28989 4.48266 2.17821 -156.53661 615.12956
520.0000 -161.49885 -156.63791 4.86094 2.16792 -156.70288 584.37531
525.0000 -160.84112 -155.64377 5.19736 2.19196 -156.31428 617.27363
530.0000 -162.07854 -157.02057 5.05798 2.22582 -155.76690 610.79654
535.0000 -161.56508 -157.27855 4.28654 2.16270 -156.78735 575.53507
540.0000 -162.21184 -157.68503 4.52681 2.12443 -157.40594 526.37929
545.0000 -162.71973 -158.03226 4.68747 2.08215 -158.08945 492.81849
550.0000 -162.13892 -157.17416 4.96477 2.12057 -157.46831 554.17673
555.0000 -162.52703 -157.93448 4.59256 2.14773 -157.02931 591.27306
560.0000 -163.22630 -158.63033 4.59596 2.08001 -158.12411 547.63648
565.0000 -162.60256 -157.84427 4.75828 2.06380 -158.38607 539.40216
570.0000 -163.73786 -159.40779 4.33007 2.03737 -158.81332 513.26616
575.0000 -163.35867 -158.78205 4.57662 2.02442 -159.02269 473.74645
580.0000 -162.67376 -158.20235 4.47140 2.06825 -158.31424 520.55865
585.0000 -162.47300 -157.55144 4.92156 2.07263 -158.24332 537.09538
590.0000 -161.89133 -157.75542 4.13591 2.12977 -157.31956 553.91372
595.0000 -162.05467 -158.37288 3.68179 2.10913 -157.65332 541.71454
600.0000 -162.60374 -157.82713 4.77662 2.11902 -157.49336 544.98424
605.0000 -162.02011 -157.16442 4.85569 2.12276 -157.43299 555.00167
610.0000 -161.48401 -157.54173 3.94229 2.12237 -157.43923 543.80329
615.0000 -163.00251 -158.38874 4.61378 2.11687 -157.52811 534.22363
620.0000 -162.63716 -157.31885 5.31831 2.09169 -157.93519 543.53082
625.0000 -162.52405 -157.78444 4.73961 2.11513 -157.55638 565.30579
630.0000 -163.06683 -158.38043 4.68640 2.05959 -158.45415 508.88597
635.0000 -162.98682 -157.83045 5.15636 2.08682 -158.01400 535.20626
640.0000 -162.76647 -158.11797 4.64850 2.08968 -157.96770 556.42206
645.0000 -162.62211 -158.52948 4.09263 2.06026 -158.44332 534.44891
650.0000 -161.72111 -156.68958 5.03153 2.09923 -157.81341 552.00452
655.0000 -162.32766 -158.03576 4.29190 2.11943 -157.48687 554.54860
660.0000 -161.90370 -157.06661 4.83709 2.11640 -157.53579 571.92659
665.0000 -162.40304 -157.63235 4.77070 2.08801 -157.99466 548.81705
670.0000 -161.54252 -157.40173 4.14079 2.09600 -157.86554 549.97123
675.0000 -161.44832 -156.53147 4.91685 2.14898 -157.00910 576.14453
680.0000 -161.78387 -156.95863 4.82524 2.14679 -157.04445 560.45745
685.0000 -162.54236 -158.06259 4.47976 2.11994 -157.47852 532.73908
690.0000 -160.98692 -156.87887 4.10805 2.17467 -156.59381 607.42549
695.0000 -163.47233 -158.35768 5.11466 2.13792 -157.18794 589.89369
700.0000 -163.47605 -158.78159 4.69446 2.06245 -158.40801 540.48754
705.0000 -162.28014 -158.46167 3.81847 2.06285 -158.40141 524.76444
710.0000 -161.91957 -156.79509 5.12448 2.10299 -157.75264 558.53559
715.0000 -161.53431 -156.82966 4.70465 2.14857 -157.01567 578.10366
720.0000 -162.43549 -156.88140 5.55409 2.15594 -156.89651 560.08595
725.0000 -161.92311 -157.04675 4.87637 2.18245 -156.46807 595.92469
730.0000 -160.95357 -156.07553 4.87804 2.17648 -156.56445 587.84429
735.0000 -162.01230 -156.73389 5.27841 2.17814 -156.53773 573.77424
740.0000 -161.52793 -157.10987 4.41806 2.16183 -156.80141 574.72934
745.0000 -162.93191 -158.62574 4.30617 2.09242 -157.92337 542.61896
750.0000 -162.65507 -157.73046 4.92461 2.09617 -157.86282 567.75839
MELTING PROCESS: loop number 4 T-loop= 655.00000000000000
main_MD> interactions number 4 at Temperature= 655.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 0.08670 1.06030 2.05629
force_rgl> df(natom) 2.51898 -5.80721 -5.36027
755.0000 -161.73002 -156.13983 5.59019 2.16223 -156.79496 606.38758
760.0000 -162.09453 -156.69464 5.39990 2.19182 -156.31648 648.43350
765.0000 -161.81898 -156.50503 5.31395 2.13718 -157.19986 613.89328
770.0000 -161.29918 -155.53331 5.76587 2.14825 -157.02093 617.35184
775.0000 -160.70570 -155.33035 5.37534 2.24886 -155.39441 662.87701
780.0000 -162.08529 -156.43487 5.65042 2.23643 -155.59534 649.20802
785.0000 -160.17354 -155.37965 4.79390 2.19007 -156.34485 598.29761
790.0000 -160.55315 -155.34101 5.21214 2.25755 -155.25399 638.13344
795.0000 -161.37386 -156.22720 5.14666 2.22967 -155.70457 647.25419
800.0000 -161.87880 -157.58298 4.29583 2.14753 -157.03251 573.63236
805.0000 -161.68377 -156.61475 5.06902 2.14351 -157.09747 563.66230
810.0000 -159.93962 -155.15299 4.78663 2.24183 -155.50807 633.67839
815.0000 -161.26121 -156.08160 5.17961 2.19584 -156.25145 609.53041
820.0000 -161.58425 -155.22335 6.36090 2.26124 -155.19433 649.89516
825.0000 -161.32901 -155.40828 5.92073 2.26604 -155.11664 687.15692
830.0000 -161.32687 -155.48516 5.84171 2.24098 -155.52175 664.15924
835.0000 -161.44025 -156.15333 5.28692 2.23193 -155.66807 623.40946
840.0000 -159.77905 -154.40499 5.37406 2.24741 -155.41784 648.18376
845.0000 -161.05017 -155.02825 6.02192 2.28527 -154.80584 653.07053
850.0000 -160.34503 -154.71127 5.63376 2.27361 -154.99430 649.15350
855.0000 -159.54065 -154.31757 5.22308 2.31237 -154.36763 653.73010
860.0000 -160.49831 -155.07832 5.41999 2.26954 -155.06000 624.11271
865.0000 -160.25806 -154.74024 5.51782 2.29558 -154.63917 648.49943
870.0000 -161.00238 -155.46899 5.53340 2.27414 -154.98570 627.93373
875.0000 -160.57113 -155.52346 5.04767 2.24459 -155.46344 641.32073
880.0000 -160.98379 -156.28073 4.70306 2.21028 -156.01806 611.18002
885.0000 -161.33686 -156.47288 4.86398 2.20487 -156.10560 591.94588
890.0000 -161.04831 -155.05405 5.99426 2.23874 -155.55796 637.83516
895.0000 -160.23371 -154.19377 6.03994 2.29713 -154.61404 658.42743
900.0000 -159.75657 -154.27537 5.48120 2.31232 -154.36842 705.25147
905.0000 -158.92505 -153.25291 5.67213 2.34706 -153.80681 709.46719
910.0000 -159.83900 -153.68844 6.15055 2.34402 -153.85603 709.28565
915.0000 -161.31053 -154.96534 6.34519 2.32095 -154.22898 710.28067
920.0000 -159.33810 -153.74612 5.59198 2.30771 -154.44308 683.60357
925.0000 -160.68590 -155.62272 5.06318 2.31255 -154.36473 667.25812
930.0000 -162.43285 -156.89710 5.53575 2.17361 -156.61097 592.40549
935.0000 -160.77935 -155.45111 5.32824 2.18821 -156.37493 642.54367
940.0000 -160.55851 -154.80469 5.75382 2.23130 -155.67835 672.63960
945.0000 -159.98470 -153.78999 6.19470 2.32766 -154.12053 714.79660
950.0000 -158.95814 -154.07197 4.88617 2.32933 -154.09344 670.97581
955.0000 -160.52634 -155.15522 5.37112 2.33686 -153.97181 701.46434
960.0000 -161.65698 -155.73370 5.92328 2.24116 -155.51880 651.66789
965.0000 -161.97795 -156.89451 5.08343 2.19439 -156.27501 608.81737
970.0000 -160.39150 -155.64799 4.74351 2.17652 -156.56394 598.75281
975.0000 -160.66542 -155.51332 5.15211 2.22615 -155.76151 646.57236
980.0000 -160.63976 -154.68394 5.95581 2.27205 -155.01946 644.97531
985.0000 -160.70944 -154.53872 6.17072 2.26648 -155.10957 652.94926
990.0000 -159.57221 -154.01330 5.55892 2.33461 -154.00808 700.67207
995.0000 -160.57818 -154.67771 5.90046 2.33807 -153.95226 700.85110
1000.0000 -160.93538 -154.91210 6.02328 2.28391 -154.82782 633.93589
MELTING PROCESS: loop number 5 T-loop= 755.00000000000000
main_MD> interactions number 5 at Temperature= 755.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 0.30914 0.81551 -1.14179
force_rgl> df(natom) -2.80067 1.01146 -0.07881
1005.0000 -159.82522 -154.08412 5.74110 2.35750 -153.63817 720.79754
1010.0000 -158.55039 -152.92989 5.62050 2.39492 -153.03313 723.71514
1015.0000 -158.58823 -153.21806 5.37017 2.44229 -152.26743 743.27114
1020.0000 -159.03696 -153.74421 5.29275 2.36551 -153.50860 694.47464
1025.0000 -158.25063 -151.46710 6.78353 2.42141 -152.60486 749.01568
1030.0000 -158.20756 -152.65927 5.54829 2.44935 -152.15326 745.55783
1035.0000 -157.84270 -151.73944 6.10326 2.46781 -151.85480 750.75636
1040.0000 -157.85865 -150.95012 6.90853 2.45106 -152.12561 794.57654
1045.0000 -158.42291 -152.35000 6.07291 2.45177 -152.11405 758.02961
1050.0000 -159.96708 -154.17679 5.79028 2.41546 -152.70103 733.00714
1055.0000 -158.06346 -151.91858 6.14488 2.38724 -153.15735 686.04592
1060.0000 -159.32582 -153.00199 6.32383 2.41601 -152.69224 728.38155
1065.0000 -159.64092 -152.54250 7.09842 2.42256 -152.58625 743.48632
1070.0000 -159.20710 -153.12678 6.08032 2.40244 -152.91163 734.07474
1075.0000 -158.95783 -152.75601 6.20182 2.41171 -152.76178 733.16103
1080.0000 -158.72310 -153.10748 5.61562 2.41524 -152.70462 760.09363
1085.0000 -160.49023 -153.87398 6.61625 2.36339 -153.54284 707.47903
1090.0000 -160.16638 -152.93855 7.22782 2.36068 -153.58673 727.64558
1095.0000 -158.13541 -152.41421 5.72120 2.42074 -152.61572 748.77758
1100.0000 -158.59580 -152.62184 5.97397 2.45748 -152.02175 754.83397
1105.0000 -157.85078 -151.28088 6.56990 2.46882 -151.83842 778.50738
1110.0000 -158.92975 -152.92814 6.00160 2.45580 -152.04904 771.96442
1115.0000 -160.32770 -153.70281 6.62489 2.39722 -152.99599 727.77378
1120.0000 -160.54580 -152.94001 7.60579 2.37095 -153.42059 735.12896
1125.0000 -159.30966 -153.03454 6.27512 2.38760 -153.15148 741.49640
1130.0000 -158.26460 -152.47758 5.78702 2.43937 -152.31461 749.22323
1135.0000 -158.75301 -152.46260 6.29041 2.45092 -152.12791 738.50366
1140.0000 -159.13541 -152.68018 6.45523 2.40063 -152.94081 734.02758
1145.0000 -159.02965 -152.58727 6.44237 2.44104 -152.28762 740.31480
1150.0000 -159.02284 -150.71451 8.30833 2.52940 -150.85914 855.32607
1155.0000 -157.99164 -151.86901 6.12263 2.49394 -151.43245 815.07510
1160.0000 -158.41441 -150.31895 8.09546 2.52799 -150.88184 826.37086
1165.0000 -158.21263 -150.99951 7.21312 2.54096 -150.67229 834.24726
1170.0000 -159.40002 -152.13608 7.26394 2.48633 -151.55548 788.43326
1175.0000 -159.21958 -152.74832 6.47126 2.46571 -151.88875 792.31503
1180.0000 -159.46821 -152.17123 7.29698 2.43135 -152.44430 769.68620
1185.0000 -158.90680 -152.10090 6.80590 2.45357 -152.08502 812.67066
1190.0000 -160.49882 -153.41229 7.08653 2.41625 -152.68840 750.73745
1195.0000 -157.85710 -151.25555 6.60154 2.38610 -153.17567 710.20426
1200.0000 -160.19142 -153.40296 6.78847 2.41797 -152.66057 739.99851
1205.0000 -160.28878 -153.54155 6.74723 2.36800 -153.46832 746.33736
1210.0000 -159.30089 -152.97890 6.32199 2.41590 -152.69397 762.68997
1215.0000 -158.24285 -151.95665 6.28620 2.42253 -152.58679 754.50373
1220.0000 -158.12479 -152.45910 5.66570 2.45206 -152.10942 773.53305
1225.0000 -158.53850 -152.63870 5.89981 2.39329 -153.05948 719.58006
1230.0000 -158.73366 -153.04927 5.68439 2.40462 -152.87627 734.11765
1235.0000 -159.51318 -154.26525 5.24793 2.32611 -154.14553 674.41950
1240.0000 -159.98053 -154.57981 5.40072 2.33753 -153.96101 725.14567
1245.0000 -159.97033 -154.80707 5.16326 2.27761 -154.92964 661.66751
1250.0000 -157.95565 -151.56082 6.39482 2.37361 -153.37768 717.58027
MELTING PROCESS: loop number 6 T-loop= 855.00000000000000
main_MD> interactions number 6 at Temperature= 855.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 0.83460 -0.96911 -0.18196
force_rgl> df(natom) -0.07578 0.47045 -0.10445
1255.0000 -157.88142 -151.40538 6.47604 2.50845 -151.19776 814.17484
1260.0000 -157.10111 -150.50997 6.59113 2.51427 -151.10379 819.30575
1265.0000 -157.22529 -150.04292 7.18237 2.54817 -150.55571 855.43979
1270.0000 -156.89515 -148.86684 8.02831 2.59628 -149.77788 902.73987
1275.0000 -157.23209 -149.85981 7.37228 2.64784 -148.94445 901.98071
1280.0000 -158.03479 -149.65539 8.37940 2.60617 -149.61809 876.61304
1285.0000 -157.07268 -149.10166 7.97103 2.64468 -148.99546 903.33353
1290.0000 -157.12039 -149.44986 7.67053 2.64426 -149.00227 894.88313
1295.0000 -157.55516 -150.29819 7.25697 2.61701 -149.44281 855.73859
1300.0000 -156.27200 -148.69572 7.57628 2.59883 -149.73675 866.98865
1305.0000 -156.40462 -149.39604 7.00858 2.69236 -148.22463 921.37558
1310.0000 -157.96439 -150.12249 7.84191 2.62784 -149.26771 909.72142
1315.0000 -158.17676 -150.98882 7.18794 2.54692 -150.57584 849.73700
1320.0000 -155.51007 -148.38969 7.12038 2.55638 -150.42289 864.62685
1325.0000 -157.79917 -149.43714 8.36203 2.68396 -148.36046 934.93198
1330.0000 -156.47774 -148.55684 7.92091 2.59314 -149.82874 893.22196
1335.0000 -158.46245 -151.67512 6.78733 2.53417 -150.78205 828.44680
1340.0000 -157.32133 -150.19210 7.12923 2.48927 -151.50786 782.88965
1345.0000 -157.46566 -151.59442 5.87124 2.50988 -151.17471 809.09841
1350.0000 -159.01717 -151.36849 7.64868 2.51200 -151.14039 821.72978
1355.0000 -159.08991 -153.82161 5.26831 2.41552 -152.70013 751.57608
1360.0000 -157.68190 -151.02369 6.65821 2.37139 -153.41355 719.93538
1365.0000 -158.10356 -151.97074 6.13282 2.45641 -152.03902 789.00007
1370.0000 -156.06176 -147.80677 8.25499 2.51633 -151.07043 829.20874
1375.0000 -155.81529 -148.60828 7.20701 2.70233 -148.06355 971.72907
1380.0000 -156.43104 -150.30326 6.12778 2.60623 -149.61715 887.79971
1385.0000 -157.97812 -149.61766 8.36046 2.60861 -149.57858 855.50613
1390.0000 -156.53965 -150.02571 6.51394 2.53415 -150.78236 811.64353
1395.0000 -156.71114 -148.67315 8.03799 2.65241 -148.87046 921.41913
1400.0000 -155.92735 -148.40577 7.52158 2.67677 -148.47666 920.44216
1405.0000 -158.33687 -151.66332 6.67355 2.57926 -150.05315 865.31585
1410.0000 -157.28467 -150.38311 6.90156 2.51145 -151.14936 833.63567
1415.0000 -156.65039 -150.06645 6.58393 2.59871 -149.73864 876.89321
1420.0000 -157.45131 -150.03648 7.41483 2.59180 -149.85029 857.14706
1425.0000 -157.33194 -148.30024 9.03170 2.56381 -150.30283 846.39116
1430.0000 -155.20155 -147.87257 7.32898 2.71401 -147.87462 948.80199
1435.0000 -157.10330 -150.34798 6.75532 2.63611 -149.13403 895.35549
1440.0000 -157.79805 -151.50990 6.28815 2.54881 -150.54530 843.16150
1445.0000 -158.29052 -151.13769 7.15283 2.49531 -151.41022 818.03707
1450.0000 -157.42516 -149.67736 7.74780 2.50569 -151.24244 796.91167
1455.0000 -158.05230 -150.47937 7.57293 2.54728 -150.57003 799.38953
1460.0000 -157.09623 -149.84930 7.24694 2.56891 -150.22041 855.88050
1465.0000 -157.23878 -149.47913 7.75965 2.57915 -150.05493 870.25272
1470.0000 -157.10562 -149.58681 7.51881 2.62819 -149.26207 898.24610
1475.0000 -157.88331 -150.61350 7.26980 2.58246 -150.00140 860.46023
1480.0000 -157.93606 -150.97764 6.95842 2.53039 -150.84304 831.23895
1485.0000 -157.05142 -150.70473 6.34668 2.53361 -150.79105 817.97768
1490.0000 -156.91972 -149.42607 7.49365 2.57511 -150.12024 845.26703
1495.0000 -155.93447 -148.60987 7.32460 2.65354 -148.85222 891.83127
1500.0000 -157.90031 -150.19819 7.70212 2.61102 -149.53970 892.31161
MELTING PROCESS: loop number 7 T-loop= 955.00000000000000
main_MD> interactions number 7 at Temperature= 955.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -0.95912 4.37143 0.86079
force_rgl> df(natom) 2.38921 1.09272 1.40338
1505.0000 -157.26546 -149.69043 7.57502 2.59508 -149.79725 891.13762
1510.0000 -156.47948 -148.40964 8.06985 2.64627 -148.96973 888.57696
1515.0000 -154.66350 -146.94340 7.72010 2.71387 -147.87694 950.68805
1520.0000 -156.22606 -148.52377 7.70229 2.77752 -146.84797 983.55437
1525.0000 -157.38458 -147.66917 9.71540 2.69655 -148.15687 944.34150
1530.0000 -157.13353 -148.40324 8.73029 2.64246 -149.03142 917.92727
1535.0000 -155.47959 -147.84527 7.63431 2.69076 -148.25056 920.73917
1540.0000 -154.80581 -148.31423 6.49158 2.73282 -147.57065 986.40908
1545.0000 -156.62383 -148.58264 8.04119 2.74338 -147.39987 982.85812
1550.0000 -156.60890 -148.56933 8.03957 2.64521 -148.98699 901.86744
1555.0000 -155.37916 -148.78733 6.59183 2.67655 -148.48020 905.56796
1560.0000 -155.35692 -148.33609 7.02083 2.68229 -148.38739 975.73950
1565.0000 -157.57579 -149.25808 8.31771 2.66788 -148.62037 912.06219
1570.0000 -154.78394 -146.74701 8.03693 2.70796 -147.97243 951.82649
1575.0000 -155.87309 -147.02422 8.84887 2.71972 -147.78238 945.99086
1580.0000 -154.21211 -147.08247 7.12964 2.78380 -146.74642 1011.21867
1585.0000 -156.27027 -148.18643 8.08384 2.72520 -147.69384 940.64360
1590.0000 -154.83620 -144.85449 9.98171 2.85650 -145.57110 1062.24569
1595.0000 -153.46898 -146.29564 7.17333 2.81193 -146.29165 1014.88304
1600.0000 -156.28639 -148.56333 7.72307 2.76099 -147.11517 985.69899
1605.0000 -156.26702 -148.65515 7.61187 2.69286 -148.21653 935.72236
1610.0000 -155.44700 -148.66498 6.78202 2.63213 -149.19843 895.77777
1615.0000 -156.74681 -149.13651 7.61030 2.65656 -148.80348 943.69471
1620.0000 -156.22938 -147.09649 9.13289 2.67593 -148.49030 942.61650
1625.0000 -155.29879 -147.32189 7.97691 2.75740 -147.17319 996.25320
1630.0000 -156.38644 -148.81776 7.56868 2.65419 -148.84181 894.74988
1635.0000 -157.68552 -150.47610 7.20942 2.59006 -149.87842 882.96237
1640.0000 -155.85614 -146.80003 9.05611 2.60772 -149.59290 880.31905
1645.0000 -153.51989 -146.28376 7.23613 2.75722 -147.17614 976.16280
1650.0000 -154.79996 -146.24534 8.55461 2.81062 -146.31282 1011.24423
1655.0000 -153.81230 -144.74636 9.06594 2.80169 -146.45719 1016.47998
1660.0000 -155.05944 -144.82818 10.23126 2.89224 -144.99334 1061.07187
1665.0000 -154.91225 -146.31045 8.60180 2.79178 -146.61746 1018.35799
1670.0000 -155.22174 -146.33405 8.88769 2.84948 -145.68460 1024.26199
1675.0000 -156.59172 -148.40682 8.18490 2.70502 -148.02007 962.36374
1680.0000 -155.83520 -147.22609 8.60911 2.72421 -147.70976 959.32789
1685.0000 -154.45395 -147.89631 6.55765 2.75113 -147.27462 950.21474
1690.0000 -155.52653 -147.76318 7.76335 2.71102 -147.92303 929.37129
1695.0000 -156.80757 -149.22360 7.58397 2.62351 -149.33770 875.36899
1700.0000 -157.65434 -150.17077 7.48357 2.58257 -149.99958 860.79257
1705.0000 -155.88807 -147.49757 8.39051 2.61747 -149.43533 876.27404
1710.0000 -156.73673 -147.23651 9.50022 2.69937 -148.11141 955.07416
1715.0000 -156.45434 -147.56925 8.88508 2.74666 -147.34683 965.79417
1720.0000 -156.12991 -148.22627 7.90363 2.71966 -147.78338 976.73228
1725.0000 -156.67641 -148.97052 7.70589 2.70661 -147.99424 926.54958
1730.0000 -156.94014 -149.10476 7.83537 2.60601 -149.62063 883.72990
1735.0000 -156.93986 -148.81974 8.12012 2.66079 -148.73507 947.00669
1740.0000 -156.31017 -146.07261 10.23756 2.76033 -147.12584 1024.48319
1745.0000 -154.86945 -146.81343 8.05601 2.78647 -146.70329 1011.09737
1750.0000 -155.58443 -147.12820 8.45623 2.74487 -147.37574 942.51042
MELTING PROCESS: loop number 8 T-loop= 1055.0000000000000
main_MD> interactions number 8 at Temperature= 1055.0000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 1.85499 0.17438 -2.88599
force_rgl> df(natom) 0.07060 -0.45530 -1.33327
1755.0000 -156.06604 -148.18971 7.87633 2.78489 -146.72874 1010.63848
1760.0000 -154.43129 -145.64481 8.78648 2.82196 -146.12954 994.74788
1765.0000 -154.52921 -144.36363 10.16559 2.93215 -144.34812 1110.27128
1770.0000 -153.76650 -144.26648 9.50001 2.91023 -144.70252 1103.76710
1775.0000 -152.55593 -144.34400 8.21193 2.93359 -144.32482 1082.22451
1780.0000 -153.91202 -145.10599 8.80602 2.88622 -145.09073 1073.45709
1785.0000 -154.33876 -143.59025 10.74852 2.93657 -144.27670 1059.60850
1790.0000 -153.50596 -144.35974 9.14622 2.95242 -144.02055 1108.30793
1795.0000 -153.62465 -144.13484 9.48981 2.90387 -144.80541 1067.50102
1800.0000 -154.97636 -145.72305 9.25331 2.91770 -144.58175 1056.53046
1805.0000 -154.70282 -145.21612 9.48670 2.82720 -146.04478 1004.34959
1810.0000 -152.53441 -141.69186 10.84254 2.91176 -144.67775 1078.39950
1815.0000 -154.06117 -144.97561 9.08556 2.98969 -143.41803 1177.17105
1820.0000 -154.95256 -145.65670 9.29586 2.84135 -145.81601 1041.93814
1825.0000 -154.60696 -144.52085 10.08612 2.91200 -144.67385 1067.97434
1830.0000 -154.42692 -145.51317 8.91374 2.92374 -144.48419 1074.92001
1835.0000 -152.37751 -144.54206 7.83545 2.83764 -145.87598 1005.86299
1840.0000 -155.26669 -147.57796 7.68873 2.88284 -145.14526 1089.63636
1845.0000 -155.37380 -147.76918 7.60462 2.73128 -147.59540 956.95195
1850.0000 -154.88456 -145.61520 9.26937 2.77754 -146.84756 996.05367
1855.0000 -154.13359 -144.81951 9.31408 2.90197 -144.83614 1071.38505
1860.0000 -155.68680 -147.18251 8.50429 2.84778 -145.71212 1055.29760
1865.0000 -154.85662 -146.37827 8.47835 2.76055 -147.12225 959.25988
1870.0000 -153.78957 -144.85327 8.93630 2.89355 -144.97218 1047.12232
1875.0000 -153.87320 -144.33586 9.53734 2.95532 -143.97357 1098.90530
1880.0000 -154.27425 -144.06670 10.20756 2.95732 -143.94124 1100.29163
1885.0000 -153.08479 -143.78171 9.30308 2.91128 -144.68563 1042.70401
1890.0000 -152.73019 -145.25765 7.47254 2.92928 -144.39461 1100.77892
1895.0000 -153.59357 -144.08508 9.50849 2.90594 -144.77186 1059.98067
1900.0000 -153.19376 -142.52536 10.66840 2.91845 -144.56968 1049.58040
1905.0000 -153.36846 -143.99694 9.37151 2.93966 -144.22678 1078.74173
1910.0000 -156.09335 -147.42654 8.66681 2.80599 -146.38762 962.87729
1915.0000 -155.09473 -145.98854 9.10618 2.82626 -146.05995 1029.90879
1920.0000 -154.85827 -148.25388 6.60439 2.74131 -147.43338 937.86264
1925.0000 -154.91920 -145.09389 9.82531 2.78991 -146.64767 973.23258
1930.0000 -153.64580 -145.02286 8.62294 2.90556 -144.77804 1089.90301
1935.0000 -155.86886 -146.64641 9.22245 2.84476 -145.76090 1070.73953
1940.0000 -156.26937 -148.75059 7.51877 2.78900 -146.66236 1006.20195
1945.0000 -154.33443 -146.17656 8.15787 2.77361 -146.91121 1017.44171
1950.0000 -153.11188 -145.19603 7.91585 2.85139 -145.65378 1031.75206
1955.0000 -153.65696 -145.65548 8.00148 2.83484 -145.92124 1021.03333
1960.0000 -153.83624 -144.34074 9.49551 2.88756 -145.06910 1056.97557
1965.0000 -153.93449 -144.01816 9.91634 2.93615 -144.28356 1148.16315
1970.0000 -153.57277 -145.06942 8.50336 2.91400 -144.64154 1079.16892
1975.0000 -153.31213 -143.51297 9.79915 2.88104 -145.17442 1055.50180
1980.0000 -153.86387 -144.53533 9.32854 2.93716 -144.26717 1093.31177
1985.0000 -152.76886 -143.11889 9.64997 2.98570 -143.48252 1131.66036
1990.0000 -153.55743 -144.27375 9.28368 2.93410 -144.31667 1104.50982
1995.0000 -153.80855 -145.29127 8.51728 2.89429 -144.96019 1108.42718
2000.0000 -153.63796 -144.94454 8.69342 2.84304 -145.78873 1048.69740
MELTING PROCESS: loop number 9 T-loop= 1155.0000000000000
main_MD> interactions number 9 at Temperature= 1155.0000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 1.30557 -0.65733 -2.15727
force_rgl> df(natom) -1.59323 -3.72640 1.13689
2005.0000 -155.08981 -145.19461 9.89520 2.84835 -145.70297 1054.58881
2010.0000 -153.20441 -145.68605 7.51836 2.85862 -145.53687 1084.82321
2015.0000 -154.18550 -144.30148 9.88402 2.86873 -145.37342 1048.28778
2020.0000 -155.44616 -144.72859 10.71756 2.89370 -144.96984 1077.57494
2025.0000 -153.75542 -144.88948 8.86594 2.91930 -144.55593 1106.34946
2030.0000 -154.94628 -146.58212 8.36416 2.77121 -146.94990 1004.75336
2035.0000 -152.84612 -141.02597 11.82014 2.98865 -143.43483 1134.84987
2040.0000 -153.86278 -144.10680 9.75599 3.02348 -142.87176 1181.58630
2045.0000 -152.58703 -142.45865 10.12838 2.97954 -143.58205 1136.95027
2050.0000 -153.97623 -142.78648 11.18976 3.04995 -142.44372 1218.20731
2055.0000 -150.74803 -141.00796 9.74007 3.09077 -141.78396 1255.30002
2060.0000 -150.52280 -140.55224 9.97057 3.12105 -141.29439 1214.20884
2065.0000 -151.36908 -140.80143 10.56764 3.16346 -140.60880 1281.11240
2070.0000 -153.16357 -142.03256 11.13100 3.12997 -141.15021 1222.82085
2075.0000 -152.31060 -142.47895 9.83165 3.02638 -142.82490 1146.21578
2080.0000 -150.38302 -140.33739 10.04564 3.07461 -142.04510 1161.14742
2085.0000 -152.42260 -142.30535 10.11725 3.13412 -141.08305 1221.43929
2090.0000 -153.63159 -144.51601 9.11558 2.97928 -143.58619 1151.34853
2095.0000 -150.96145 -140.60875 10.35271 3.05655 -142.33717 1197.59419
2100.0000 -151.30304 -142.05218 9.25086 3.04910 -142.45749 1186.98433
2105.0000 -151.96636 -141.33778 10.62857 3.06657 -142.17505 1207.86521
2110.0000 -153.36313 -142.39594 10.96719 3.13121 -141.13020 1237.49268
2115.0000 -150.55044 -141.67367 8.87677 3.07373 -142.05940 1199.72580
2120.0000 -153.30711 -143.89396 9.41315 3.02104 -142.91121 1122.24627
2125.0000 -153.50444 -143.31696 10.18748 3.02160 -142.90215 1146.50238
2130.0000 -153.03020 -143.15810 9.87211 2.98408 -143.50872 1141.64215
2135.0000 -152.54614 -141.97444 10.57170 2.99486 -143.33441 1159.55980
2140.0000 -154.47056 -144.74138 9.72917 2.98224 -143.53843 1159.79413
2145.0000 -153.02585 -142.21573 10.81012 3.02231 -142.89067 1163.33003
2150.0000 -152.21341 -142.83476 9.37865 3.03231 -142.72889 1163.91208
2155.0000 -154.86515 -146.38518 8.47997 2.93223 -144.34695 1079.21158
2160.0000 -154.36617 -145.64115 8.72502 2.82865 -146.02139 1036.62975
2165.0000 -155.11278 -146.29832 8.81445 2.98445 -143.50262 1163.75756
2170.0000 -152.21756 -142.29850 9.91906 2.92149 -144.52047 1133.19358
2175.0000 -154.51369 -145.91648 8.59721 2.92692 -144.43277 1099.39190
2180.0000 -153.57911 -144.69567 8.88344 2.92494 -144.46476 1087.31104
2185.0000 -152.75517 -144.07603 8.67914 2.91708 -144.59172 1089.07589
2190.0000 -153.89814 -145.19162 8.70652 2.93083 -144.36945 1098.48639
2195.0000 -154.86034 -144.95077 9.90957 2.90412 -144.80123 1054.66258
2200.0000 -152.65408 -142.99784 9.65624 2.96325 -143.84548 1119.82793
2205.0000 -153.36325 -143.58392 9.77932 3.00114 -143.23290 1121.76385
2210.0000 -151.45432 -141.61796 9.83635 3.07911 -141.97241 1210.71687
2215.0000 -151.57939 -142.60657 8.97283 3.06898 -142.13609 1168.24467
2220.0000 -151.63133 -141.46822 10.16311 3.03907 -142.61967 1164.19619
2225.0000 -151.78017 -141.13340 10.64677 3.09072 -141.78466 1248.42355
2230.0000 -152.22532 -141.86645 10.35887 3.14110 -140.97023 1253.39046
2235.0000 -154.71463 -144.56490 10.14973 2.99023 -143.40929 1163.29920
2240.0000 -152.85527 -142.77474 10.08053 2.93201 -144.35046 1122.92619
2245.0000 -151.89132 -142.28971 9.60162 3.10009 -141.63325 1197.04411
2250.0000 -152.64304 -142.94945 9.69359 3.02989 -142.76811 1172.15546
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 25.6397688 [s].
main_MD> Deallocating global variables