494 lines
47 KiB
Plaintext
494 lines
47 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_22.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 = 22 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 400
|
|
main_MD> Size of nv and nvoiz: 22 2200
|
|
main_MD> Size of nv and nvoiz: 22 2200
|
|
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 = 22
|
|
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> 8.5084979854089093E-003 7.7482356327911492E-002 -0.10187648734101823 initial drift of cluster / NP1 for coalescence
|
|
init> 0.36922904276028684 0.30298414902202703 0.32276079567799604 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9355495503022896E-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) 4.19670 -1.99637 4.60874
|
|
force_rgl> df(natom) -0.11946 -0.48471 0.71785
|
|
preparo> THERMALIZATION PROCESS AT 324.85138084267271
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -52.048823313551537 0.73942196229605339 -52.788245275847594 3.7608972709362074E-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 8
|
|
MELTING PROCESS: loop number 1 T-loop= 425.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 425.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.06145 -0.18192 2.62994
|
|
force_rgl> df(natom) -1.52686 -0.92592 -0.72731
|
|
5.0000 -52.49780 -51.32385 1.17394 1.71809 -51.41055 392.41540
|
|
10.0000 -52.24041 -51.18921 1.05120 1.73886 -51.24746 419.50235
|
|
15.0000 -52.31472 -51.14079 1.17393 1.73566 -51.27261 412.38192
|
|
20.0000 -52.12741 -51.05081 1.07660 1.76683 -51.02785 443.10979
|
|
25.0000 -52.25122 -51.05564 1.19558 1.77069 -50.99755 429.89722
|
|
30.0000 -52.42556 -50.89889 1.52667 1.78284 -50.90220 451.13073
|
|
35.0000 -52.12859 -50.94945 1.17913 1.75683 -51.10638 422.20878
|
|
40.0000 -52.51696 -51.12415 1.39281 1.74774 -51.17774 394.40028
|
|
45.0000 -52.21254 -51.04663 1.16591 1.74228 -51.22062 417.97204
|
|
50.0000 -52.14250 -50.75321 1.38929 1.80621 -50.71868 464.37760
|
|
55.0000 -51.90565 -50.95761 0.94804 1.78243 -50.90539 449.74526
|
|
60.0000 -52.48452 -51.08677 1.39775 1.75777 -51.09898 417.52096
|
|
65.0000 -52.48857 -51.41644 1.07213 1.74268 -51.21747 394.53201
|
|
70.0000 -52.58822 -51.35795 1.23027 1.71743 -51.41574 380.08774
|
|
75.0000 -52.56738 -51.39299 1.17439 1.73092 -51.30982 396.21825
|
|
80.0000 -52.24563 -51.25160 0.99402 1.73376 -51.28753 375.25147
|
|
85.0000 -52.25303 -51.41230 0.84073 1.72936 -51.32209 401.06546
|
|
90.0000 -52.06766 -51.35998 0.70768 1.75447 -51.12492 421.04554
|
|
95.0000 -52.34076 -50.84354 1.49722 1.77023 -51.00114 447.58126
|
|
100.0000 -52.53521 -51.28509 1.25012 1.77814 -50.93909 451.69065
|
|
105.0000 -52.58109 -51.45287 1.12822 1.73168 -51.30384 410.33812
|
|
110.0000 -52.22720 -51.24048 0.98672 1.72404 -51.36384 391.36833
|
|
115.0000 -52.41730 -51.31484 1.10247 1.71328 -51.44828 371.81144
|
|
120.0000 -52.49279 -51.20968 1.28312 1.74188 -51.22372 419.14900
|
|
125.0000 -52.01126 -50.85776 1.15350 1.76694 -51.02704 439.34524
|
|
130.0000 -52.46516 -51.35516 1.11000 1.76508 -51.04164 444.73625
|
|
135.0000 -52.41968 -51.37002 1.04967 1.72318 -51.37059 388.42080
|
|
140.0000 -52.56949 -51.47177 1.09771 1.70801 -51.48966 370.59808
|
|
145.0000 -52.35831 -51.07583 1.28248 1.74438 -51.20415 437.12576
|
|
150.0000 -52.60140 -51.48376 1.11764 1.73121 -51.30752 403.66103
|
|
155.0000 -52.38023 -51.26258 1.11765 1.70922 -51.48018 364.54064
|
|
160.0000 -52.08038 -50.69007 1.39031 1.79569 -50.80127 492.34715
|
|
165.0000 -52.13738 -50.83296 1.30443 1.79092 -50.83873 459.79925
|
|
170.0000 -52.70599 -51.58528 1.12071 1.74621 -51.18979 421.77086
|
|
175.0000 -52.27947 -50.63879 1.64068 1.73014 -51.31597 414.80722
|
|
180.0000 -52.47812 -51.04403 1.43409 1.75572 -51.11512 441.80631
|
|
185.0000 -51.97415 -50.94511 1.02904 1.75825 -51.09523 421.01102
|
|
190.0000 -52.51070 -51.47147 1.03922 1.76653 -51.03025 431.78366
|
|
195.0000 -52.52723 -51.43658 1.09066 1.71459 -51.43804 381.66098
|
|
200.0000 -52.33835 -51.15883 1.17952 1.72736 -51.33778 395.50300
|
|
205.0000 -52.49064 -51.35394 1.13670 1.72893 -51.32546 391.34888
|
|
210.0000 -52.37201 -51.41983 0.95218 1.72971 -51.31934 398.85920
|
|
215.0000 -52.62616 -51.47758 1.14858 1.71584 -51.42822 368.35225
|
|
220.0000 -52.13199 -51.07171 1.06028 1.72197 -51.38008 388.67474
|
|
225.0000 -52.04637 -50.86768 1.17869 1.76219 -51.06426 427.03239
|
|
230.0000 -52.42733 -51.19033 1.23700 1.77606 -50.95537 482.04602
|
|
235.0000 -52.41997 -51.05187 1.36810 1.74470 -51.20160 435.22901
|
|
240.0000 -52.33750 -51.41991 0.91759 1.75952 -51.08526 435.55203
|
|
245.0000 -52.44715 -51.30392 1.14323 1.74066 -51.23335 378.63013
|
|
250.0000 -52.30300 -51.54505 0.75794 1.71971 -51.39780 391.19623
|
|
MELTING PROCESS: loop number 2 T-loop= 525.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 525.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.44594 -0.51875 -1.40048
|
|
force_rgl> df(natom) 2.14628 1.75055 3.64049
|
|
255.0000 -51.97836 -50.35621 1.62215 1.81268 -50.66787 524.18464
|
|
260.0000 -51.40325 -49.83413 1.56912 1.88390 -50.10874 622.90741
|
|
265.0000 -52.10788 -50.98147 1.12641 1.86076 -50.29035 577.36044
|
|
270.0000 -51.91534 -50.40986 1.50548 1.77857 -50.93567 458.37954
|
|
275.0000 -51.69219 -49.71888 1.97331 1.85334 -50.34863 547.63341
|
|
280.0000 -51.20806 -49.46884 1.73922 1.98372 -49.32496 661.09682
|
|
285.0000 -50.73784 -49.47943 1.25841 1.96645 -49.46058 662.66406
|
|
290.0000 -51.73958 -50.43225 1.30733 1.88277 -50.11754 575.87620
|
|
295.0000 -51.97157 -50.46551 1.50606 1.82260 -50.59001 521.27474
|
|
300.0000 -52.11494 -50.76945 1.34549 1.79460 -50.80980 468.13971
|
|
305.0000 -51.87978 -50.13801 1.74177 1.85128 -50.36485 554.81717
|
|
310.0000 -51.36180 -49.76345 1.59834 1.89438 -50.02644 565.50759
|
|
315.0000 -52.28096 -50.82236 1.45860 1.82154 -50.59829 516.78059
|
|
320.0000 -52.13766 -51.17656 0.96110 1.77454 -50.96729 438.03961
|
|
325.0000 -52.34752 -51.02038 1.32714 1.77365 -50.97428 438.85902
|
|
330.0000 -52.10575 -50.93960 1.16615 1.80100 -50.75961 467.85080
|
|
335.0000 -52.36062 -50.95680 1.40381 1.79830 -50.78080 480.71964
|
|
340.0000 -52.37173 -51.02380 1.34793 1.78185 -50.90996 442.84754
|
|
345.0000 -52.41975 -50.91168 1.50807 1.79593 -50.79938 480.83545
|
|
350.0000 -52.42153 -50.98291 1.43862 1.80695 -50.71285 507.17385
|
|
355.0000 -52.00131 -50.84080 1.16050 1.81778 -50.62786 525.27293
|
|
360.0000 -52.34944 -50.74718 1.60226 1.82105 -50.60217 522.64714
|
|
365.0000 -52.15207 -50.89751 1.25456 1.77630 -50.95351 482.85656
|
|
370.0000 -51.41686 -50.12621 1.29065 1.84684 -50.39967 518.02341
|
|
375.0000 -52.18316 -50.49211 1.69105 1.85387 -50.34444 529.86145
|
|
380.0000 -51.60976 -50.43783 1.17193 1.84800 -50.39057 553.16830
|
|
385.0000 -51.75453 -50.58705 1.16748 1.85557 -50.33110 531.44938
|
|
390.0000 -51.84810 -50.79896 1.04914 1.80648 -50.71656 515.03863
|
|
395.0000 -52.33738 -51.21518 1.12220 1.76525 -51.04031 433.94540
|
|
400.0000 -51.79034 -50.16890 1.62144 1.83227 -50.51408 533.79762
|
|
405.0000 -52.00994 -50.29130 1.71864 1.86542 -50.25376 547.57381
|
|
410.0000 -51.68791 -49.68606 2.00185 1.90285 -49.95992 596.76394
|
|
415.0000 -51.35975 -49.76660 1.59314 1.92890 -49.75535 618.43906
|
|
420.0000 -52.02275 -50.22464 1.79811 1.91371 -49.87467 610.81110
|
|
425.0000 -52.29731 -50.65626 1.64106 1.84167 -50.44030 532.95879
|
|
430.0000 -52.23557 -50.81113 1.42444 1.82706 -50.55500 516.94846
|
|
435.0000 -52.06920 -49.98596 2.08324 1.90011 -49.98144 623.94571
|
|
440.0000 -51.87789 -50.35082 1.52707 1.88977 -50.06265 620.02411
|
|
445.0000 -52.06126 -50.51362 1.54764 1.83000 -50.53189 518.46832
|
|
450.0000 -51.96896 -50.59260 1.37635 1.81414 -50.65645 480.21964
|
|
455.0000 -51.67208 -50.37471 1.29737 1.84520 -50.41255 541.91478
|
|
460.0000 -52.21114 -50.83790 1.37324 1.80541 -50.72496 477.74894
|
|
465.0000 -52.27223 -50.55264 1.71959 1.79429 -50.81229 457.91333
|
|
470.0000 -51.67057 -50.42285 1.24772 1.83994 -50.45383 514.01701
|
|
475.0000 -51.67032 -50.33998 1.33034 1.85674 -50.32191 537.03075
|
|
480.0000 -52.19791 -50.31718 1.88073 1.88393 -50.10849 608.64805
|
|
485.0000 -52.00153 -50.18220 1.81933 1.87294 -50.19476 581.55789
|
|
490.0000 -51.97039 -50.69851 1.27188 1.82864 -50.54254 537.67038
|
|
495.0000 -51.82636 -50.14876 1.67759 1.84943 -50.37937 537.82438
|
|
500.0000 -51.84551 -50.31479 1.53072 1.84400 -50.42200 542.49729
|
|
MELTING PROCESS: loop number 3 T-loop= 625.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 625.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.53356 1.58762 -1.90141
|
|
force_rgl> df(natom) -0.58604 -0.45862 1.26777
|
|
505.0000 -51.72598 -49.48977 2.23622 1.88415 -50.10673 614.85237
|
|
510.0000 -51.64322 -49.73631 1.90692 1.91496 -49.86485 601.07543
|
|
515.0000 -51.18500 -49.10928 2.07573 1.96315 -49.48646 664.98305
|
|
520.0000 -50.55205 -48.63203 1.92002 2.01729 -49.06143 677.61682
|
|
525.0000 -51.30704 -49.00664 2.30040 2.02668 -48.98767 722.70762
|
|
530.0000 -51.67945 -49.99111 1.68834 1.94667 -49.61589 663.19227
|
|
535.0000 -51.29020 -49.62653 1.66366 1.92248 -49.80581 618.91982
|
|
540.0000 -51.57178 -49.45915 2.11263 1.93733 -49.68918 610.65640
|
|
545.0000 -52.06965 -50.45656 1.61309 1.89203 -50.04486 597.01438
|
|
550.0000 -51.44923 -49.38655 2.06268 1.91389 -49.87324 611.84123
|
|
555.0000 -51.51317 -49.84323 1.66995 1.94772 -49.60760 617.35255
|
|
560.0000 -51.64557 -50.37876 1.26682 1.89125 -50.05098 542.68564
|
|
565.0000 -50.73270 -49.10995 1.62275 1.91491 -49.86524 635.65061
|
|
570.0000 -51.14693 -49.40756 1.73937 2.00049 -49.19332 740.38134
|
|
575.0000 -50.88682 -48.47695 2.40987 1.97441 -49.39808 687.81363
|
|
580.0000 -51.24468 -49.08512 2.15956 2.09333 -48.46437 796.72023
|
|
585.0000 -50.96595 -48.98390 1.98206 2.03204 -48.94556 698.90002
|
|
590.0000 -51.42099 -49.59014 1.83085 1.99197 -49.26023 692.31393
|
|
595.0000 -51.53517 -50.04401 1.49116 1.93609 -49.69893 627.01048
|
|
600.0000 -51.92424 -49.85450 2.06975 1.93283 -49.72455 617.68669
|
|
605.0000 -51.32103 -49.74996 1.57107 1.93107 -49.73833 633.19127
|
|
610.0000 -51.39243 -49.79892 1.59351 1.91715 -49.84762 604.07434
|
|
615.0000 -51.03784 -49.25688 1.78096 1.95364 -49.56118 671.11852
|
|
620.0000 -51.18907 -48.94558 2.24350 2.00541 -49.15467 731.58708
|
|
625.0000 -51.02759 -48.93735 2.09024 1.99432 -49.24174 722.06886
|
|
630.0000 -51.47162 -49.74546 1.72617 2.00077 -49.19110 714.45145
|
|
635.0000 -51.11879 -49.45801 1.66078 1.95840 -49.52377 629.77143
|
|
640.0000 -51.18984 -49.34029 1.84955 1.97074 -49.42691 675.67649
|
|
645.0000 -50.72412 -48.95285 1.77127 2.02991 -48.96235 733.05651
|
|
650.0000 -51.50382 -49.14926 2.35456 2.03433 -48.92758 781.98464
|
|
655.0000 -51.41868 -49.24889 2.16978 1.99749 -49.21684 716.88140
|
|
660.0000 -51.32944 -49.53428 1.79516 1.95842 -49.52358 683.34954
|
|
665.0000 -51.83900 -49.77326 2.06574 1.95812 -49.52598 663.48098
|
|
670.0000 -51.39824 -49.56333 1.83491 1.91984 -49.82654 604.71990
|
|
675.0000 -51.68133 -49.69062 1.99071 1.92220 -49.80800 584.23209
|
|
680.0000 -51.69061 -50.02453 1.66608 1.91358 -49.87568 622.39302
|
|
685.0000 -51.82712 -49.75189 2.07524 1.90103 -49.97420 591.22298
|
|
690.0000 -50.88799 -48.87297 2.01502 1.96221 -49.49383 685.66223
|
|
695.0000 -51.26249 -49.05706 2.20542 1.98265 -49.33336 700.20865
|
|
700.0000 -51.31363 -49.70805 1.60558 1.97016 -49.43143 688.39906
|
|
705.0000 -51.98074 -49.91204 2.06871 1.92620 -49.77659 621.64395
|
|
710.0000 -51.37528 -49.04863 2.32666 1.97300 -49.40911 685.69142
|
|
715.0000 -50.93924 -49.38626 1.55299 1.98972 -49.27783 676.33496
|
|
720.0000 -51.44295 -49.45943 1.98352 1.95104 -49.58154 596.95193
|
|
725.0000 -51.14810 -48.72697 2.42113 2.01327 -49.09296 693.11453
|
|
730.0000 -51.21212 -49.31074 1.90137 2.03263 -48.94100 744.20940
|
|
735.0000 -51.62988 -49.53243 2.09745 2.00077 -49.19109 708.10765
|
|
740.0000 -51.52831 -49.84304 1.68527 1.96768 -49.45092 685.66935
|
|
745.0000 -51.09456 -49.44103 1.65353 1.93176 -49.73294 658.15240
|
|
750.0000 -51.61116 -49.24842 2.36275 1.96874 -49.44257 676.42435
|
|
MELTING PROCESS: loop number 4 T-loop= 725.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 725.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.26981 2.42711 -2.50753
|
|
force_rgl> df(natom) -0.68421 3.39455 2.37726
|
|
755.0000 -51.49440 -49.95783 1.53656 1.96044 -49.50776 680.15658
|
|
760.0000 -51.18816 -49.11489 2.07327 1.98257 -49.33402 669.77702
|
|
765.0000 -50.42393 -48.87952 1.54441 2.01909 -49.04724 721.33082
|
|
770.0000 -51.86222 -50.15749 1.70474 2.00907 -49.12590 706.88771
|
|
775.0000 -51.83648 -49.84578 1.99070 1.89542 -50.01823 571.61787
|
|
780.0000 -51.25549 -49.46687 1.78862 1.92147 -49.81371 641.29337
|
|
785.0000 -50.95063 -49.13566 1.81497 2.00478 -49.15963 730.51929
|
|
790.0000 -50.88945 -48.88562 2.00383 2.03418 -48.92879 722.70720
|
|
795.0000 -50.95618 -48.95304 2.00314 2.01166 -49.10560 693.67204
|
|
800.0000 -51.83937 -49.79717 2.04220 1.98017 -49.35287 685.79699
|
|
805.0000 -51.86866 -49.88946 1.97919 1.92269 -49.80413 639.35631
|
|
810.0000 -51.54293 -49.80059 1.74234 1.91953 -49.82892 620.02306
|
|
815.0000 -50.62251 -48.49115 2.13136 2.02619 -48.99152 652.50188
|
|
820.0000 -51.07110 -48.46579 2.60531 2.07984 -48.57031 715.12301
|
|
825.0000 -50.87285 -49.19211 1.68074 2.06449 -48.69083 786.11370
|
|
830.0000 -51.32736 -49.45871 1.86865 2.01844 -49.05236 727.45443
|
|
835.0000 -51.07742 -48.76715 2.31026 1.98879 -49.28514 692.03327
|
|
840.0000 -51.06316 -48.93598 2.12717 2.05480 -48.76691 715.88708
|
|
845.0000 -51.02008 -49.23560 1.78448 1.98925 -49.28158 679.69785
|
|
850.0000 -51.38892 -49.30721 2.08171 2.02048 -49.03635 750.67111
|
|
855.0000 -51.35309 -49.27776 2.07533 1.99927 -49.20289 719.87245
|
|
860.0000 -51.53503 -49.85512 1.67991 1.95550 -49.54657 654.29684
|
|
865.0000 -51.21191 -49.11799 2.09392 1.93787 -49.68498 674.19353
|
|
870.0000 -51.41177 -49.69331 1.71846 1.98732 -49.29671 647.19082
|
|
875.0000 -49.97067 -48.07479 1.89587 2.01171 -49.10517 654.15552
|
|
880.0000 -50.69157 -48.99584 1.69572 2.12152 -48.24302 818.94825
|
|
885.0000 -51.28257 -49.06914 2.21342 2.01911 -49.04708 714.94343
|
|
890.0000 -51.61726 -49.39940 2.21786 1.96802 -49.44827 702.42576
|
|
895.0000 -51.23219 -49.07934 2.15285 1.98046 -49.35059 737.89253
|
|
900.0000 -51.82549 -49.82704 1.99845 1.97874 -49.36411 747.31264
|
|
905.0000 -51.82286 -49.80373 2.01914 1.95582 -49.54401 654.35927
|
|
910.0000 -51.67710 -49.50340 2.17371 1.98065 -49.34906 725.04906
|
|
915.0000 -51.20410 -49.07630 2.12780 1.99074 -49.26983 731.95491
|
|
920.0000 -50.88749 -48.59668 2.29081 2.02174 -49.02647 729.62039
|
|
925.0000 -51.06272 -48.51178 2.55095 2.09388 -48.46005 805.13889
|
|
930.0000 -50.75940 -49.22751 1.53189 2.07534 -48.60564 800.19175
|
|
935.0000 -51.58944 -49.25842 2.33101 1.99452 -49.24016 709.44149
|
|
940.0000 -51.54896 -49.58609 1.96287 1.95642 -49.53930 639.56695
|
|
945.0000 -51.45499 -49.95258 1.50241 1.92441 -49.79065 626.14402
|
|
950.0000 -51.36332 -49.34170 2.02162 1.95438 -49.55535 665.29613
|
|
955.0000 -51.32932 -48.93395 2.39536 2.00330 -49.17127 688.73485
|
|
960.0000 -51.38581 -49.22068 2.16513 2.03462 -48.92531 754.69641
|
|
965.0000 -51.47559 -49.78073 1.69485 1.96995 -49.43306 655.05080
|
|
970.0000 -51.13475 -48.95785 2.17689 1.94666 -49.61595 611.36041
|
|
975.0000 -51.11741 -49.29197 1.82544 2.04883 -48.81374 706.09651
|
|
980.0000 -51.48318 -49.02513 2.45804 2.00320 -49.17200 737.56866
|
|
985.0000 -52.12418 -50.69609 1.42809 1.95971 -49.51347 693.15480
|
|
990.0000 -51.23449 -49.69600 1.53849 1.86845 -50.23000 526.77313
|
|
995.0000 -51.19782 -49.78010 1.41772 1.93059 -49.74213 617.04882
|
|
1000.0000 -50.51554 -49.03041 1.48514 1.99362 -49.24721 699.65509
|
|
MELTING PROCESS: loop number 5 T-loop= 825.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 825.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.15640 -0.67257 0.91336
|
|
force_rgl> df(natom) 1.14754 1.80236 -5.46269
|
|
1005.0000 -50.58101 -48.91683 1.66417 2.09110 -48.48186 826.64693
|
|
1010.0000 -50.12619 -47.66818 2.45801 2.13948 -48.10201 811.64383
|
|
1015.0000 -49.76616 -46.83757 2.92859 2.23179 -47.37729 859.75741
|
|
1020.0000 -50.15956 -47.25942 2.90015 2.31775 -46.70236 976.12832
|
|
1025.0000 -50.63936 -47.66506 2.97430 2.22942 -47.39589 946.53007
|
|
1030.0000 -50.56890 -46.95321 3.61569 2.23298 -47.36796 1019.14068
|
|
1035.0000 -50.02246 -47.14641 2.87605 2.29327 -46.89460 908.04082
|
|
1040.0000 -49.39456 -47.40123 1.99333 2.25264 -47.21355 923.08628
|
|
1045.0000 -50.61711 -48.42585 2.19126 2.16517 -47.90030 862.82298
|
|
1050.0000 -51.45180 -49.16410 2.28771 2.07818 -48.58329 780.21158
|
|
1055.0000 -51.29269 -48.09062 3.20206 2.05784 -48.74302 767.03123
|
|
1060.0000 -50.76558 -47.91216 2.85341 2.14890 -48.02811 805.57379
|
|
1065.0000 -49.67443 -48.22113 1.45330 2.13309 -48.15224 840.67432
|
|
1070.0000 -50.47340 -48.51300 1.96040 2.10466 -48.37541 759.44450
|
|
1075.0000 -50.95152 -48.71688 2.23464 2.06026 -48.72405 795.52466
|
|
1080.0000 -50.60975 -48.28917 2.32058 2.12962 -48.17944 854.92141
|
|
1085.0000 -51.38924 -48.76894 2.62030 2.08803 -48.50600 789.22205
|
|
1090.0000 -50.51253 -48.04507 2.46746 2.05169 -48.79134 765.04721
|
|
1095.0000 -50.98413 -48.96249 2.02164 2.06764 -48.66610 743.57694
|
|
1100.0000 -50.82245 -48.75141 2.07103 2.05519 -48.76380 749.64350
|
|
1105.0000 -51.03073 -48.77665 2.25408 2.02295 -49.01694 752.89754
|
|
1110.0000 -51.19641 -48.63383 2.56258 2.03204 -48.94558 746.70725
|
|
1115.0000 -50.86252 -48.88584 1.97669 2.08234 -48.55064 793.32586
|
|
1120.0000 -51.01972 -49.27956 1.74016 1.97619 -49.38410 709.53417
|
|
1125.0000 -50.82846 -49.04409 1.78437 2.05105 -48.79632 788.17646
|
|
1130.0000 -50.90409 -48.31310 2.59099 2.04714 -48.82707 811.29535
|
|
1135.0000 -50.95220 -48.28941 2.66279 2.14308 -48.07376 831.50064
|
|
1140.0000 -50.91483 -48.32146 2.59337 2.09100 -48.48271 787.00717
|
|
1145.0000 -50.34095 -47.78031 2.56064 2.15353 -47.99171 853.52165
|
|
1150.0000 -51.23134 -48.51040 2.72094 2.10855 -48.34491 796.07638
|
|
1155.0000 -50.22810 -47.79589 2.43220 2.15893 -47.94931 838.73345
|
|
1160.0000 -49.83933 -47.73410 2.10524 2.18370 -47.75487 824.40919
|
|
1165.0000 -50.48986 -47.80345 2.68640 2.20582 -47.58115 875.21789
|
|
1170.0000 -49.63357 -46.98515 2.64842 2.17005 -47.86200 885.57961
|
|
1175.0000 -49.62545 -47.07135 2.55410 2.32409 -46.65255 966.29642
|
|
1180.0000 -50.04959 -47.67215 2.37745 2.20940 -47.55306 857.80755
|
|
1185.0000 -50.45399 -48.33115 2.12283 2.13305 -48.15255 824.39316
|
|
1190.0000 -50.08264 -48.11816 1.96447 2.13992 -48.09854 799.41755
|
|
1195.0000 -49.98036 -47.69324 2.28712 2.16290 -47.91816 846.00115
|
|
1200.0000 -50.59117 -47.31291 3.27826 2.20848 -47.56032 887.56883
|
|
1205.0000 -50.42388 -47.97086 2.45302 2.16538 -47.89870 912.21931
|
|
1210.0000 -49.87021 -48.02619 1.84402 2.12517 -48.21436 766.29496
|
|
1215.0000 -50.36645 -48.24849 2.11796 2.14967 -48.02201 824.64138
|
|
1220.0000 -50.59174 -48.41119 2.18055 2.12144 -48.24366 760.68665
|
|
1225.0000 -49.77360 -47.57177 2.20183 2.13913 -48.10479 826.99079
|
|
1230.0000 -50.90176 -48.27704 2.62472 2.17566 -47.81800 889.14052
|
|
1235.0000 -50.58149 -48.24408 2.33741 2.11318 -48.30856 833.78569
|
|
1240.0000 -50.19236 -48.26461 1.92775 2.07219 -48.63035 775.90050
|
|
1245.0000 -51.11376 -48.90748 2.20628 2.11266 -48.31263 807.69011
|
|
1250.0000 -49.78045 -48.13595 1.64450 2.12501 -48.21563 836.92011
|
|
MELTING PROCESS: loop number 6 T-loop= 925.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 925.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.14369 0.29084 0.32841
|
|
force_rgl> df(natom) 4.30967 -0.65022 -0.35961
|
|
1255.0000 -50.49724 -47.82283 2.67441 2.17260 -47.84202 916.02010
|
|
1260.0000 -49.77053 -46.86494 2.90559 2.27247 -47.05784 940.47253
|
|
1265.0000 -50.61911 -47.90311 2.71600 2.24484 -47.27480 972.53407
|
|
1270.0000 -50.41814 -47.22494 3.19320 2.18913 -47.71220 891.06202
|
|
1275.0000 -50.32077 -47.30372 3.01705 2.27849 -47.01059 918.79227
|
|
1280.0000 -49.83213 -46.91824 2.91389 2.25403 -47.20262 901.19285
|
|
1285.0000 -49.39704 -47.07968 2.31736 2.24653 -47.26152 949.33298
|
|
1290.0000 -48.99259 -46.34306 2.64953 2.33986 -46.52879 1047.30048
|
|
1295.0000 -48.74948 -46.64925 2.10023 2.36010 -46.36983 970.75216
|
|
1300.0000 -49.98173 -47.15268 2.82905 2.30864 -46.77389 990.48010
|
|
1305.0000 -49.89900 -46.67937 3.21963 2.31676 -46.71013 982.93719
|
|
1310.0000 -49.81209 -48.02549 1.78660 2.33517 -46.56557 966.51958
|
|
1315.0000 -49.67228 -47.63909 2.03319 2.19295 -47.68220 896.23264
|
|
1320.0000 -50.30139 -47.39134 2.91005 2.23630 -47.34186 869.40452
|
|
1325.0000 -49.18640 -46.62405 2.56234 2.24858 -47.24545 917.51053
|
|
1330.0000 -48.61270 -46.04431 2.56840 2.37428 -46.25852 1040.88603
|
|
1335.0000 -49.50177 -46.80413 2.69765 2.32657 -46.63313 974.71273
|
|
1340.0000 -49.43780 -46.30310 3.13470 2.32624 -46.63573 959.24630
|
|
1345.0000 -49.32804 -46.58526 2.74278 2.31229 -46.74525 934.58445
|
|
1350.0000 -49.64281 -47.33161 2.31120 2.31103 -46.75514 932.58305
|
|
1355.0000 -50.14524 -47.63075 2.51448 2.20039 -47.62383 843.42054
|
|
1360.0000 -50.59316 -47.84204 2.75113 2.19423 -47.67220 816.86937
|
|
1365.0000 -50.43532 -47.51647 2.91885 2.11614 -48.28526 823.48638
|
|
1370.0000 -49.77735 -47.08315 2.69420 2.17779 -47.80121 879.19486
|
|
1375.0000 -50.16276 -47.02987 3.13289 2.26515 -47.11538 978.91958
|
|
1380.0000 -49.94516 -47.20013 2.74503 2.28498 -46.95962 968.02713
|
|
1385.0000 -49.73742 -47.26193 2.47550 2.26483 -47.11788 957.75930
|
|
1390.0000 -49.55587 -46.62747 2.92840 2.26504 -47.11618 925.89696
|
|
1395.0000 -48.89912 -45.86330 3.03583 2.29928 -46.84737 1018.74815
|
|
1400.0000 -49.59554 -46.47217 3.12337 2.37784 -46.23055 1033.10774
|
|
1405.0000 -49.53270 -46.85478 2.67793 2.33575 -46.56104 1011.04019
|
|
1410.0000 -49.21785 -46.73875 2.47911 2.28300 -46.97519 974.34931
|
|
1415.0000 -50.11470 -47.22887 2.88584 2.28030 -46.99637 1018.88234
|
|
1420.0000 -48.58281 -44.85430 3.72851 2.38470 -46.17671 1022.97013
|
|
1425.0000 -49.53573 -46.85429 2.68143 2.39447 -46.09998 1118.37944
|
|
1430.0000 -49.95847 -47.24462 2.71386 2.25523 -47.19323 979.89606
|
|
1435.0000 -49.50024 -47.37124 2.12900 2.19753 -47.64622 914.17882
|
|
1440.0000 -49.84753 -46.98460 2.86293 2.29380 -46.89043 978.88262
|
|
1445.0000 -48.86082 -46.90307 1.95775 2.31236 -46.74466 1078.85648
|
|
1450.0000 -50.86692 -47.17954 3.68738 2.26010 -47.15502 971.35767
|
|
1455.0000 -49.49649 -46.61520 2.88129 2.27792 -47.01510 987.00657
|
|
1460.0000 -49.52265 -47.20601 2.31664 2.28372 -46.96954 941.81748
|
|
1465.0000 -50.80940 -48.60015 2.20925 2.13224 -48.15889 796.21229
|
|
1470.0000 -50.69433 -47.66388 3.03045 2.12825 -48.19018 822.05052
|
|
1475.0000 -50.26889 -47.71634 2.55255 2.18924 -47.71134 911.84603
|
|
1480.0000 -50.40681 -48.40942 1.99740 2.17535 -47.82039 818.21463
|
|
1485.0000 -49.77126 -47.32432 2.44694 2.23143 -47.38012 907.42228
|
|
1490.0000 -48.98533 -46.46112 2.52421 2.28080 -46.99247 984.41102
|
|
1495.0000 -49.34048 -47.16676 2.17371 2.32755 -46.62541 1004.85043
|
|
1500.0000 -50.19735 -47.74931 2.44803 2.22006 -47.46934 897.25748
|
|
MELTING PROCESS: loop number 7 T-loop= 1025.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1025.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.99600 4.17856 2.98630
|
|
force_rgl> df(natom) 0.51181 -1.56109 -1.61571
|
|
1505.0000 -49.33628 -45.74595 3.59033 2.39721 -46.07850 1092.24314
|
|
1510.0000 -48.72686 -46.90902 1.81784 2.35844 -46.38290 1004.75952
|
|
1515.0000 -49.59312 -47.69598 1.89715 2.38685 -46.15982 1156.79933
|
|
1520.0000 -49.36730 -47.33703 2.03027 2.25538 -47.19202 890.18738
|
|
1525.0000 -50.21409 -47.53122 2.68287 2.19109 -47.69685 831.13415
|
|
1530.0000 -49.44493 -46.64980 2.79512 2.34552 -46.48430 1042.78742
|
|
1535.0000 -49.75807 -47.16399 2.59408 2.28443 -46.96397 935.50672
|
|
1540.0000 -49.71492 -46.29389 3.42103 2.35948 -46.37470 1004.05111
|
|
1545.0000 -49.23860 -46.13875 3.09984 2.32687 -46.63072 1010.60819
|
|
1550.0000 -49.23564 -46.14547 3.09018 2.35942 -46.37520 1036.33224
|
|
1555.0000 -49.90221 -46.13786 3.76435 2.35753 -46.39000 1037.07455
|
|
1560.0000 -50.04811 -46.83366 3.21445 2.37783 -46.23065 1121.39300
|
|
1565.0000 -48.24683 -45.25789 2.98894 2.41487 -45.93984 1138.20243
|
|
1570.0000 -49.85313 -47.11404 2.73909 2.41805 -45.91483 1072.07812
|
|
1575.0000 -49.34788 -46.68154 2.66634 2.27349 -47.04987 901.95855
|
|
1580.0000 -49.99086 -46.84866 3.14220 2.31160 -46.75063 1052.44154
|
|
1585.0000 -49.36474 -46.35936 3.00538 2.35009 -46.44844 1038.37657
|
|
1590.0000 -48.07210 -45.06779 3.00431 2.48463 -45.39208 1102.98001
|
|
1595.0000 -50.01079 -45.61047 4.40032 2.47392 -45.47620 1200.02726
|
|
1600.0000 -49.02683 -45.62982 3.39701 2.47382 -45.47702 1155.63258
|
|
1605.0000 -49.21755 -45.04131 4.17624 2.54756 -44.89800 1203.48369
|
|
1610.0000 -48.53052 -45.26587 3.26465 2.45078 -45.65787 1207.28668
|
|
1615.0000 -48.88155 -45.48180 3.39975 2.47873 -45.43847 1113.78408
|
|
1620.0000 -48.93159 -46.10691 2.82468 2.37872 -46.22369 1051.25108
|
|
1625.0000 -48.49021 -45.36179 3.12842 2.47468 -45.47025 1162.17682
|
|
1630.0000 -49.94038 -46.34613 3.59425 2.38020 -46.21203 992.50218
|
|
1635.0000 -48.10060 -45.35976 2.74084 2.38965 -46.13780 1025.35363
|
|
1640.0000 -48.49952 -45.34367 3.15585 2.49069 -45.34456 1119.70607
|
|
1645.0000 -49.84640 -47.34765 2.49876 2.29552 -46.87692 1015.99688
|
|
1650.0000 -48.61062 -46.32785 2.28276 2.25822 -47.16975 942.61591
|
|
1655.0000 -49.33508 -45.74663 3.58845 2.36075 -46.36477 1019.63924
|
|
1660.0000 -48.73990 -45.67774 3.06216 2.42494 -45.86075 1090.56508
|
|
1665.0000 -48.82810 -45.75484 3.07327 2.48240 -45.40959 1167.24480
|
|
1670.0000 -49.29650 -45.52793 3.76857 2.47851 -45.44017 1198.65960
|
|
1675.0000 -48.43746 -45.46286 2.97459 2.47925 -45.43437 1166.40847
|
|
1680.0000 -47.81841 -45.25882 2.55959 2.49588 -45.30375 1148.64870
|
|
1685.0000 -49.73176 -46.89831 2.83345 2.42945 -45.82534 1083.44340
|
|
1690.0000 -49.92595 -46.96804 2.95791 2.28041 -46.99556 1016.55261
|
|
1695.0000 -49.77318 -47.51462 2.25856 2.22668 -47.41736 896.03555
|
|
1700.0000 -49.58028 -46.29199 3.28829 2.29834 -46.85474 1003.42830
|
|
1705.0000 -49.19182 -46.76301 2.42881 2.33855 -46.53908 980.14216
|
|
1710.0000 -49.55196 -46.39870 3.15326 2.33741 -46.54804 1012.52238
|
|
1715.0000 -49.54856 -46.72919 2.81937 2.36132 -46.36025 974.06030
|
|
1720.0000 -48.89067 -45.50546 3.38521 2.46842 -45.51939 1141.13481
|
|
1725.0000 -49.75501 -45.87819 3.87682 2.40885 -45.98707 1039.23042
|
|
1730.0000 -49.40346 -46.36426 3.03920 2.40609 -46.00875 1054.33267
|
|
1735.0000 -49.73175 -47.38746 2.34429 2.31524 -46.72209 959.56779
|
|
1740.0000 -49.33208 -46.87858 2.45350 2.24033 -47.31024 940.93887
|
|
1745.0000 -49.21832 -46.54836 2.66995 2.36335 -46.34437 1067.99729
|
|
1750.0000 -48.36327 -45.35644 3.00684 2.46848 -45.51895 1148.52390
|
|
MELTING PROCESS: loop number 8 T-loop= 1125.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1125.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.43943 1.52736 3.80686
|
|
force_rgl> df(natom) 0.48200 2.11159 -2.80320
|
|
1755.0000 -49.67585 -46.21136 3.46450 2.34654 -46.47632 1070.89578
|
|
1760.0000 -49.59103 -45.80974 3.78129 2.36950 -46.29603 1038.08063
|
|
1765.0000 -48.57185 -45.30577 3.26608 2.47821 -45.44251 1114.28883
|
|
1770.0000 -49.10513 -46.58647 2.51866 2.44310 -45.71818 1154.32004
|
|
1775.0000 -47.98591 -44.67569 3.31022 2.43032 -45.81849 1117.33196
|
|
1780.0000 -49.12549 -44.67513 4.45036 2.59876 -44.49605 1309.98526
|
|
1785.0000 -47.90914 -44.50758 3.40156 2.63432 -44.21682 1295.79101
|
|
1790.0000 -49.02889 -45.74849 3.28040 2.57236 -44.70328 1209.75591
|
|
1795.0000 -46.57016 -43.77726 2.79290 2.57242 -44.70286 1201.86574
|
|
1800.0000 -47.95289 -44.28727 3.66562 2.69338 -43.75312 1331.38959
|
|
1805.0000 -49.46027 -44.88897 4.57130 2.59056 -44.56040 1343.96467
|
|
1810.0000 -48.88635 -46.47659 2.40975 2.49040 -45.34680 1217.96601
|
|
1815.0000 -49.21966 -45.53003 3.68963 2.37369 -46.26319 1013.07223
|
|
1820.0000 -47.73738 -45.05499 2.68239 2.52869 -45.04617 1142.17729
|
|
1825.0000 -49.13108 -46.09752 3.03356 2.37226 -46.27439 1030.23117
|
|
1830.0000 -48.66646 -46.19003 2.47643 2.38392 -46.18283 1025.41507
|
|
1835.0000 -48.95157 -46.18833 2.76324 2.42541 -45.85710 1048.49038
|
|
1840.0000 -49.75303 -46.40452 3.34851 2.40017 -46.05521 1112.47170
|
|
1845.0000 -49.09249 -46.51768 2.57481 2.30506 -46.80203 965.99694
|
|
1850.0000 -49.58811 -46.72042 2.86769 2.31557 -46.71948 1019.06624
|
|
1855.0000 -50.70056 -48.57468 2.12588 2.25329 -47.20844 943.09218
|
|
1860.0000 -50.20471 -47.42833 2.77638 2.12306 -48.23097 854.69020
|
|
1865.0000 -50.90651 -47.69856 3.20796 2.23208 -47.37499 961.56463
|
|
1870.0000 -50.50427 -47.38734 3.11693 2.18090 -47.77681 971.59105
|
|
1875.0000 -49.05792 -45.88641 3.17151 2.41622 -45.92920 1161.06614
|
|
1880.0000 -48.90705 -44.76798 4.13908 2.46410 -45.55332 1142.23076
|
|
1885.0000 -49.15755 -46.17722 2.98032 2.39574 -46.09001 1098.65382
|
|
1890.0000 -48.74541 -45.69280 3.05261 2.43830 -45.75585 1128.62441
|
|
1895.0000 -49.56410 -46.78027 2.78383 2.39002 -46.13491 1122.71146
|
|
1900.0000 -50.51650 -47.50273 3.01378 2.21332 -47.52227 899.34475
|
|
1905.0000 -49.07521 -46.36715 2.70806 2.20743 -47.56855 902.63520
|
|
1910.0000 -48.65526 -46.24017 2.41509 2.39861 -46.06748 1063.41876
|
|
1915.0000 -49.55569 -45.93356 3.62212 2.42634 -45.84974 1029.51685
|
|
1920.0000 -48.52439 -46.17658 2.34781 2.38494 -46.17484 988.58833
|
|
1925.0000 -48.75206 -45.75220 2.99987 2.41033 -45.97550 1033.07598
|
|
1930.0000 -49.31228 -46.56881 2.74347 2.34009 -46.52696 1020.92853
|
|
1935.0000 -50.65366 -47.96389 2.68977 2.23536 -47.34926 924.89259
|
|
1940.0000 -48.89944 -45.10830 3.79115 2.34207 -46.51141 991.00528
|
|
1945.0000 -47.96469 -44.83504 3.12966 2.54995 -44.87928 1149.31839
|
|
1950.0000 -48.84483 -46.51316 2.33167 2.43283 -45.79881 1131.71677
|
|
1955.0000 -49.51504 -46.44303 3.07201 2.32314 -46.66007 948.23026
|
|
1960.0000 -49.03242 -45.20296 3.82946 2.40543 -46.01394 1127.93829
|
|
1965.0000 -48.98948 -46.12647 2.86301 2.44774 -45.68176 1147.04302
|
|
1970.0000 -48.96957 -45.34359 3.62598 2.45190 -45.64907 1117.43549
|
|
1975.0000 -49.64017 -45.67022 3.96994 2.44676 -45.68942 1096.98786
|
|
1980.0000 -48.49307 -44.81328 3.67980 2.41258 -45.95780 1126.70044
|
|
1985.0000 -49.31889 -45.52431 3.79458 2.56049 -44.79649 1241.09315
|
|
1990.0000 -50.14731 -47.62953 2.51779 2.28488 -46.96043 932.35434
|
|
1995.0000 -49.33428 -46.65355 2.68072 2.27158 -47.06486 1054.04422
|
|
2000.0000 -49.70953 -46.54215 3.16738 2.36054 -46.36638 1051.13866
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 44.6729800 [s].
|
|
main_MD> Deallocating global variables
|