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_76.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 = 76 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: 76 7600
|
|
main_MD> Size of nv and nvoiz: 76 7600
|
|
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 = 76
|
|
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> 5.1405997214511355E-002 -7.5389640980270357E-003 4.7147370267425673E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.32604273570331038 0.34104901418174338 0.29492550671743151 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9025121427822937E-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) -0.82827 0.19759 -1.37306
|
|
force_rgl> df(natom) -0.79190 -0.48593 -2.43916
|
|
preparo> THERMALIZATION PROCESS AT 314.06081681237021
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -191.93809232504077 3.4006277904502435 -195.33872011549101 3.8128381593736889E-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= 414.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 414.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.61175 0.42852 1.01972
|
|
force_rgl> df(natom) 1.17316 0.79172 -0.21303
|
|
5.0000 -194.82425 -191.31506 3.50918 1.81535 -191.62860 326.35042
|
|
10.0000 -194.40479 -190.00465 4.40014 1.87775 -190.50905 378.66638
|
|
15.0000 -193.81335 -189.76550 4.04785 1.91563 -189.82938 407.51874
|
|
20.0000 -193.41034 -189.60682 3.80352 1.93022 -189.56765 414.08870
|
|
25.0000 -193.82757 -189.94970 3.87786 1.91011 -189.92842 393.92209
|
|
30.0000 -193.35009 -189.11157 4.23851 1.92851 -189.59832 409.04847
|
|
35.0000 -193.90784 -190.00837 3.89946 1.93420 -189.49621 410.09513
|
|
40.0000 -193.94572 -190.24083 3.70489 1.92091 -189.73466 401.36306
|
|
45.0000 -194.41921 -191.06436 3.35485 1.87578 -190.54438 361.93838
|
|
50.0000 -193.84705 -189.88350 3.96355 1.86896 -190.66681 360.26420
|
|
55.0000 -193.53455 -189.60322 3.93132 1.91806 -189.78577 398.73982
|
|
60.0000 -193.53843 -189.97862 3.55981 1.92143 -189.72540 404.57893
|
|
65.0000 -193.04647 -189.21066 3.83582 1.93573 -189.46872 415.86836
|
|
70.0000 -193.05559 -189.74121 3.31438 1.94768 -189.25429 414.87090
|
|
75.0000 -194.00822 -189.79658 4.21165 1.90960 -189.93754 391.90415
|
|
80.0000 -193.48255 -189.10154 4.38100 1.96013 -189.03094 439.15685
|
|
85.0000 -193.43114 -189.09837 4.33277 1.95421 -189.13711 435.25941
|
|
90.0000 -193.41909 -189.22603 4.19306 1.93860 -189.41724 423.09387
|
|
95.0000 -192.66805 -188.34821 4.31984 1.99815 -188.34880 459.25846
|
|
100.0000 -192.45361 -188.25489 4.19872 2.02176 -187.92516 464.17842
|
|
105.0000 -193.83852 -189.19569 4.64283 1.96521 -188.93979 434.60574
|
|
110.0000 -193.33470 -188.94633 4.38837 1.97179 -188.82177 449.48838
|
|
115.0000 -193.47974 -189.69265 3.78709 1.95765 -189.07548 438.97662
|
|
120.0000 -193.59628 -189.96741 3.62888 1.92092 -189.73454 427.17365
|
|
125.0000 -194.22702 -190.49463 3.73239 1.90333 -190.05003 409.10895
|
|
130.0000 -193.67104 -189.69513 3.97591 1.90645 -189.99410 417.00616
|
|
135.0000 -194.29371 -190.49707 3.79664 1.89586 -190.18407 406.44915
|
|
140.0000 -194.29192 -190.81632 3.47560 1.88639 -190.35400 392.85589
|
|
145.0000 -194.64169 -190.70563 3.93606 1.86891 -190.66772 378.91320
|
|
150.0000 -194.33653 -190.54715 3.78938 1.89202 -190.25294 399.52891
|
|
155.0000 -194.05657 -190.40423 3.65235 1.90279 -190.05971 411.15047
|
|
160.0000 -194.32291 -190.28379 4.03912 1.90990 -189.93217 420.66897
|
|
165.0000 -193.81795 -189.82702 3.99092 1.90699 -189.98432 409.92791
|
|
170.0000 -193.72890 -189.45843 4.27048 1.94057 -189.38188 417.26803
|
|
175.0000 -194.73832 -190.73068 4.00764 1.90012 -190.10765 398.06342
|
|
180.0000 -193.63883 -189.58169 4.05714 1.91467 -189.84669 411.19441
|
|
185.0000 -193.98730 -190.24263 3.74467 1.92352 -189.68788 429.57269
|
|
190.0000 -194.96361 -190.94504 4.01857 1.89977 -190.11393 414.24530
|
|
195.0000 -194.38322 -189.89789 4.48533 1.88936 -190.30072 400.24394
|
|
200.0000 -193.98419 -190.94869 3.03550 1.87048 -190.63938 385.41610
|
|
205.0000 -193.91230 -189.99911 3.91320 1.89298 -190.23572 407.35161
|
|
210.0000 -193.72645 -189.28406 4.44239 1.93079 -189.55740 433.79168
|
|
215.0000 -194.56616 -190.35048 4.21568 1.93157 -189.54338 434.38778
|
|
220.0000 -194.04151 -190.01901 4.02250 1.89940 -190.12057 412.24065
|
|
225.0000 -194.37712 -190.52575 3.85137 1.90691 -189.98576 423.59648
|
|
230.0000 -194.23722 -190.86547 3.37174 1.85503 -190.91665 365.62588
|
|
235.0000 -194.97096 -191.24412 3.72684 1.85950 -190.83643 377.48681
|
|
240.0000 -194.57533 -190.73475 3.84057 1.85351 -190.94393 372.99822
|
|
245.0000 -193.81658 -189.49603 4.32055 1.89678 -190.16752 408.79066
|
|
250.0000 -194.25379 -189.97730 4.27649 1.91127 -189.90768 421.11116
|
|
MELTING PROCESS: loop number 2 T-loop= 514.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 514.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.08676 2.93202 0.86207
|
|
force_rgl> df(natom) 0.19653 -2.53844 -1.82565
|
|
255.0000 -192.61428 -187.66836 4.94591 1.97673 -188.73314 470.01324
|
|
260.0000 -191.09842 -185.96224 5.13618 2.08058 -186.86990 532.83702
|
|
265.0000 -191.26058 -186.09730 5.16328 2.07480 -186.97352 525.28364
|
|
270.0000 -191.40295 -186.49242 4.91053 2.11057 -186.33173 545.24619
|
|
275.0000 -191.78797 -186.57494 5.21303 2.10316 -186.46470 519.05593
|
|
280.0000 -191.40502 -186.58705 4.81797 2.09237 -186.65830 509.08860
|
|
285.0000 -191.13291 -186.29259 4.84032 2.12436 -186.08433 537.87098
|
|
290.0000 -191.52481 -186.82618 4.69863 2.10599 -186.41387 515.42550
|
|
295.0000 -191.15479 -185.51804 5.63675 2.11116 -186.32122 511.31048
|
|
300.0000 -191.27488 -185.70969 5.56518 2.11357 -186.27798 503.07714
|
|
305.0000 -190.45752 -186.47592 3.98160 2.09858 -186.54688 495.05411
|
|
310.0000 -191.14028 -185.35569 5.78459 2.13114 -185.96265 513.85933
|
|
315.0000 -189.78398 -184.02285 5.76113 2.17312 -185.20939 564.71418
|
|
320.0000 -190.78963 -185.26177 5.52786 2.20733 -184.59567 552.43056
|
|
325.0000 -191.14316 -185.92135 5.22181 2.15755 -185.48880 535.89585
|
|
330.0000 -191.54111 -186.03219 5.50892 2.13690 -185.85934 535.02105
|
|
335.0000 -191.55698 -185.79546 5.76153 2.14677 -185.68221 546.77226
|
|
340.0000 -190.30596 -185.37525 4.93071 2.14750 -185.66914 525.61776
|
|
345.0000 -191.15784 -184.56189 6.59595 2.19747 -184.77250 537.38267
|
|
350.0000 -190.21854 -184.69362 5.52492 2.21499 -184.45813 566.66774
|
|
355.0000 -191.68251 -187.20924 4.47327 2.12847 -186.01064 513.33664
|
|
360.0000 -191.74714 -186.57513 5.17201 2.09748 -186.56656 498.45922
|
|
365.0000 -190.97798 -186.56878 4.40920 2.12511 -186.07092 523.64875
|
|
370.0000 -190.09008 -185.98960 4.10048 2.11051 -186.33288 501.93557
|
|
375.0000 -191.01687 -185.49002 5.52685 2.14388 -185.73410 529.34905
|
|
380.0000 -190.97968 -184.86666 6.11301 2.15345 -185.56232 563.93504
|
|
385.0000 -190.87412 -184.72739 6.14673 2.20316 -184.67040 610.14880
|
|
390.0000 -189.30507 -184.28389 5.02118 2.17776 -185.12613 567.92573
|
|
395.0000 -191.21098 -185.07379 6.13718 2.18986 -184.90903 561.09468
|
|
400.0000 -190.82272 -186.25542 4.56730 2.16891 -185.28503 556.98957
|
|
405.0000 -191.08828 -186.67701 4.41127 2.09744 -186.56729 500.15463
|
|
410.0000 -191.44846 -186.19468 5.25378 2.10791 -186.37947 519.95196
|
|
415.0000 -191.54006 -186.10023 5.43984 2.10224 -186.48124 491.14716
|
|
420.0000 -190.72505 -185.49923 5.22583 2.15616 -185.51381 519.77260
|
|
425.0000 -191.17498 -185.75216 5.42282 2.12652 -186.04549 521.19180
|
|
430.0000 -190.94938 -185.25788 5.69149 2.12951 -185.99189 524.22180
|
|
435.0000 -190.90339 -186.55828 4.34510 2.15497 -185.53503 527.65856
|
|
440.0000 -191.41450 -186.05238 5.36212 2.11896 -186.18117 496.06180
|
|
445.0000 -192.14647 -186.45789 5.68858 2.10948 -186.35126 506.15818
|
|
450.0000 -191.28287 -186.74318 4.53969 2.09239 -186.65795 492.46080
|
|
455.0000 -192.06168 -187.70363 4.35805 2.06978 -187.06351 495.83015
|
|
460.0000 -192.91969 -187.67504 5.24464 2.05607 -187.30957 492.23465
|
|
465.0000 -191.48146 -186.59920 4.88226 2.07647 -186.94362 506.03890
|
|
470.0000 -191.62426 -187.60764 4.01663 2.06782 -187.09873 483.83504
|
|
475.0000 -192.04619 -187.21872 4.82747 2.06159 -187.21048 475.81234
|
|
480.0000 -192.52341 -187.60074 4.92268 2.06538 -187.14255 482.72160
|
|
485.0000 -190.94808 -186.24343 4.70465 2.07049 -187.05077 489.07190
|
|
490.0000 -192.05730 -187.03381 5.02349 2.08897 -186.71927 496.99248
|
|
495.0000 -191.23068 -185.12674 6.10393 2.12015 -186.15984 532.47323
|
|
500.0000 -191.20988 -186.26314 4.94674 2.14194 -185.76889 520.63603
|
|
MELTING PROCESS: loop number 3 T-loop= 614.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 614.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.68716 0.62006 -1.14654
|
|
force_rgl> df(natom) -2.80908 0.76742 0.34249
|
|
505.0000 -190.61781 -184.60418 6.01363 2.16905 -185.28248 551.44983
|
|
510.0000 -190.47222 -185.44108 5.03114 2.18469 -185.00184 564.98666
|
|
515.0000 -190.53453 -184.89617 5.63836 2.18471 -185.00153 561.89163
|
|
520.0000 -189.69469 -184.40944 5.28525 2.16220 -185.40544 543.17684
|
|
525.0000 -189.39683 -183.57833 5.81851 2.23993 -184.01075 610.08653
|
|
530.0000 -190.92082 -184.52090 6.39992 2.23536 -184.09268 609.22188
|
|
535.0000 -191.17216 -185.00564 6.16652 2.16981 -185.26880 566.19601
|
|
540.0000 -190.66118 -182.86462 7.79656 2.27531 -183.37599 667.30539
|
|
545.0000 -189.83977 -182.66509 7.17468 2.28617 -183.18114 635.59753
|
|
550.0000 -188.52668 -182.61618 5.91050 2.31461 -182.67075 637.61773
|
|
555.0000 -188.94280 -182.53936 6.40344 2.31939 -182.58503 641.22700
|
|
560.0000 -188.11121 -181.32603 6.78518 2.36815 -181.71018 676.73072
|
|
565.0000 -189.95727 -183.53032 6.42695 2.33286 -182.34339 643.43933
|
|
570.0000 -188.77427 -182.69302 6.08125 2.25770 -183.69183 594.47674
|
|
575.0000 -189.28639 -183.36903 5.91736 2.31136 -182.72904 613.74485
|
|
580.0000 -190.09827 -184.26026 5.83800 2.25678 -183.70831 603.00195
|
|
585.0000 -189.98414 -184.39023 5.59391 2.23811 -184.04339 592.05250
|
|
590.0000 -188.61985 -182.74559 5.87426 2.27771 -183.33282 624.11455
|
|
595.0000 -189.45066 -183.84092 5.60973 2.28275 -183.24243 620.78762
|
|
600.0000 -190.42232 -183.63770 6.78463 2.22763 -184.23134 593.10282
|
|
605.0000 -190.59629 -184.79175 5.80454 2.19087 -184.89098 566.71385
|
|
610.0000 -190.55775 -185.09100 5.46674 2.18866 -184.93070 552.92225
|
|
615.0000 -189.61087 -183.84151 5.76936 2.20340 -184.66612 569.93812
|
|
620.0000 -190.03377 -183.02602 7.00775 2.25815 -183.68385 608.39296
|
|
625.0000 -189.12894 -182.47630 6.65264 2.29075 -183.09889 635.91859
|
|
630.0000 -190.69678 -185.13387 5.56290 2.26996 -183.47188 618.10967
|
|
635.0000 -189.41377 -184.00575 5.40802 2.20893 -184.56695 580.02826
|
|
640.0000 -189.85062 -184.60149 5.24913 2.21756 -184.41200 568.01409
|
|
645.0000 -188.63014 -181.97725 6.65289 2.29366 -183.04671 647.58093
|
|
650.0000 -189.37796 -183.64142 5.73654 2.28726 -183.16150 628.85640
|
|
655.0000 -189.10010 -182.53380 6.56629 2.30854 -182.77971 647.02258
|
|
660.0000 -190.36838 -184.24364 6.12473 2.26269 -183.60238 645.35447
|
|
665.0000 -190.91864 -185.35275 5.56589 2.23305 -184.13415 616.55495
|
|
670.0000 -191.00811 -185.63764 5.37046 2.16294 -185.39213 553.91949
|
|
675.0000 -189.49666 -184.66270 4.83396 2.18640 -184.97114 554.38048
|
|
680.0000 -189.50294 -183.13944 6.36350 2.20667 -184.60744 548.70120
|
|
685.0000 -189.38479 -183.40470 5.98009 2.25568 -183.72812 588.95338
|
|
690.0000 -189.11977 -183.13980 5.97998 2.27177 -183.43937 609.46849
|
|
695.0000 -189.21359 -183.59099 5.62261 2.26956 -183.47912 614.55797
|
|
700.0000 -189.97092 -183.67448 6.29644 2.21679 -184.42597 589.82406
|
|
705.0000 -189.63339 -183.25756 6.37584 2.26422 -183.57499 622.91764
|
|
710.0000 -189.88961 -183.88346 6.00615 2.28263 -183.24454 627.52635
|
|
715.0000 -189.10682 -182.93869 6.16813 2.26769 -183.51257 604.11468
|
|
720.0000 -188.62812 -183.27647 5.35165 2.26327 -183.59203 598.12399
|
|
725.0000 -190.16457 -184.53415 5.63043 2.23975 -184.01393 574.27403
|
|
730.0000 -189.97096 -184.08359 5.88737 2.22312 -184.31239 584.56158
|
|
735.0000 -190.53809 -183.93252 6.60557 2.25582 -183.72558 622.87929
|
|
740.0000 -189.93347 -182.89229 7.04118 2.24998 -183.83040 619.76879
|
|
745.0000 -189.95627 -182.93378 7.02249 2.28871 -183.13547 636.15994
|
|
750.0000 -189.03422 -182.28635 6.74787 2.30965 -182.75986 637.26207
|
|
MELTING PROCESS: loop number 4 T-loop= 714.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 714.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.44192 -2.22960 0.99399
|
|
force_rgl> df(natom) -1.97488 0.64126 -0.39632
|
|
755.0000 -189.02919 -181.50131 7.52788 2.37822 -181.52950 709.53961
|
|
760.0000 -187.22899 -180.69130 6.53770 2.39642 -181.20288 708.27566
|
|
765.0000 -187.00484 -179.80976 7.19509 2.47889 -179.72322 737.44301
|
|
770.0000 -187.53258 -179.20024 8.33235 2.50682 -179.22214 769.32466
|
|
775.0000 -187.60405 -181.30776 6.29629 2.42769 -180.64185 700.80041
|
|
780.0000 -187.74522 -180.69020 7.05502 2.40917 -180.97416 690.36423
|
|
785.0000 -186.78762 -178.27454 8.51308 2.47993 -179.70456 735.29872
|
|
790.0000 -185.81641 -177.85861 7.95780 2.60055 -177.54048 802.48537
|
|
795.0000 -185.60188 -178.12879 7.47309 2.57063 -178.07724 799.23216
|
|
800.0000 -188.38946 -181.37097 7.01849 2.51732 -179.03371 768.44576
|
|
805.0000 -188.84895 -182.47816 6.37080 2.35262 -181.98877 647.57503
|
|
810.0000 -188.73297 -181.31830 7.41467 2.34385 -182.14623 660.48341
|
|
815.0000 -186.42745 -180.28499 6.14246 2.43824 -180.45252 722.70893
|
|
820.0000 -187.04692 -179.58797 7.45894 2.44871 -180.26483 713.73812
|
|
825.0000 -187.94191 -179.70750 8.23440 2.44202 -180.38482 723.50736
|
|
830.0000 -187.16604 -179.82192 7.34411 2.47222 -179.84284 736.48692
|
|
835.0000 -186.97830 -180.32740 6.65090 2.44720 -180.29181 709.48796
|
|
840.0000 -186.91731 -178.86815 8.04915 2.48841 -179.55241 767.11161
|
|
845.0000 -187.44040 -180.73871 6.70169 2.41866 -180.80392 729.60479
|
|
850.0000 -187.54892 -180.98939 6.55953 2.40829 -180.98994 714.12139
|
|
855.0000 -187.45034 -180.85243 6.59791 2.40352 -181.07551 697.79904
|
|
860.0000 -186.99504 -178.79906 8.19598 2.47507 -179.79180 739.13066
|
|
865.0000 -187.76854 -180.24403 7.52451 2.47965 -179.70961 742.01047
|
|
870.0000 -187.13824 -179.41709 7.72114 2.47304 -179.82824 754.68471
|
|
875.0000 -187.70151 -180.14268 7.55883 2.46408 -179.98893 758.27068
|
|
880.0000 -187.38276 -179.17728 8.20549 2.48542 -179.60610 768.00895
|
|
885.0000 -188.43555 -181.30088 7.13466 2.46888 -179.90278 722.36836
|
|
890.0000 -187.48153 -180.42946 7.05207 2.40355 -181.07499 676.87707
|
|
895.0000 -187.30834 -181.52169 5.78665 2.38567 -181.39591 692.30564
|
|
900.0000 -189.26158 -181.80238 7.45919 2.35684 -181.91304 671.40739
|
|
905.0000 -188.13618 -180.15356 7.98262 2.40861 -180.98418 727.23618
|
|
910.0000 -187.54861 -180.84939 6.69922 2.42838 -180.62960 708.92010
|
|
915.0000 -187.30794 -180.59393 6.71401 2.44244 -180.37722 732.08893
|
|
920.0000 -187.99722 -179.79813 8.19908 2.47508 -179.79162 744.64592
|
|
925.0000 -188.12442 -180.75008 7.37433 2.43648 -180.48421 722.94089
|
|
930.0000 -187.16959 -180.16099 7.00860 2.44289 -180.36926 737.84472
|
|
935.0000 -188.10255 -180.14208 7.96047 2.46163 -180.03294 733.43613
|
|
940.0000 -185.46877 -177.94848 7.52029 2.49195 -179.48897 757.61956
|
|
945.0000 -188.54806 -180.67475 7.87331 2.48860 -179.54901 769.22306
|
|
950.0000 -188.04664 -181.10312 6.94352 2.40004 -181.13800 707.33294
|
|
955.0000 -187.31252 -181.11929 6.19323 2.39560 -181.21771 673.98595
|
|
960.0000 -187.08116 -180.36743 6.71374 2.39793 -181.17584 685.64750
|
|
965.0000 -186.33192 -179.18675 7.14518 2.50316 -179.28779 775.05715
|
|
970.0000 -186.59450 -179.86420 6.73030 2.50217 -179.30555 773.57072
|
|
975.0000 -187.04265 -179.37532 7.66733 2.49840 -179.37328 771.35890
|
|
980.0000 -188.35676 -180.54292 7.81384 2.45825 -180.09365 736.93505
|
|
985.0000 -188.28475 -179.99215 8.29260 2.41998 -180.78023 694.16318
|
|
990.0000 -189.35431 -182.13533 7.21898 2.35426 -181.95931 659.52763
|
|
995.0000 -188.71038 -180.91360 7.79678 2.36214 -181.81799 695.11150
|
|
1000.0000 -188.41607 -180.98432 7.43176 2.39586 -181.21297 708.54205
|
|
MELTING PROCESS: loop number 5 T-loop= 814.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 814.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.46014 -1.81776 -1.45592
|
|
force_rgl> df(natom) 0.53798 -1.29759 3.47648
|
|
1005.0000 -186.43139 -178.78371 7.64768 2.43045 -180.59230 725.95658
|
|
1010.0000 -188.06836 -180.52407 7.54430 2.47566 -179.78126 744.09997
|
|
1015.0000 -185.58217 -177.99130 7.59087 2.49835 -179.37415 792.91311
|
|
1020.0000 -186.86175 -177.99414 8.86761 2.60372 -177.48351 844.88006
|
|
1025.0000 -186.75367 -178.47585 8.27782 2.55566 -178.34576 801.82417
|
|
1030.0000 -186.51234 -178.20134 8.31100 2.55582 -178.34302 845.79468
|
|
1035.0000 -185.82352 -177.94051 7.88300 2.60569 -177.44823 847.84157
|
|
1040.0000 -185.77177 -177.69682 8.07496 2.58649 -177.79271 803.68300
|
|
1045.0000 -186.48113 -178.21713 8.26400 2.57755 -177.95313 822.05025
|
|
1050.0000 -185.62003 -177.98094 7.63909 2.57209 -178.05106 811.84937
|
|
1055.0000 -184.31374 -176.38450 7.92924 2.65620 -176.54191 857.98167
|
|
1060.0000 -187.81036 -179.63492 8.17544 2.55655 -178.32986 781.12889
|
|
1065.0000 -186.25132 -179.02238 7.22895 2.49415 -179.44948 759.70934
|
|
1070.0000 -185.15677 -177.31947 7.83730 2.55318 -178.39040 785.11714
|
|
1075.0000 -185.40760 -176.37349 9.03411 2.62470 -177.10715 864.04300
|
|
1080.0000 -184.88620 -177.13595 7.75024 2.62417 -177.11663 840.27900
|
|
1085.0000 -183.32541 -174.75852 8.56689 2.67008 -176.29281 861.85515
|
|
1090.0000 -183.84523 -176.66150 7.18372 2.68447 -176.03466 857.58365
|
|
1095.0000 -184.93363 -176.01338 8.92024 2.69081 -175.92096 872.37112
|
|
1100.0000 -185.48471 -177.54656 7.93815 2.61934 -177.20334 830.44528
|
|
1105.0000 -186.36031 -178.20510 8.15520 2.54378 -178.55893 772.53856
|
|
1110.0000 -184.96720 -176.86543 8.10176 2.59372 -177.66297 825.33017
|
|
1115.0000 -186.00445 -176.46101 9.54343 2.68180 -176.08269 870.11962
|
|
1120.0000 -184.96462 -177.54925 7.41537 2.61432 -177.29332 826.41102
|
|
1125.0000 -185.00779 -177.75567 7.25212 2.59070 -177.71708 795.30506
|
|
1130.0000 -186.92633 -179.08697 7.83935 2.56978 -178.09242 809.42143
|
|
1135.0000 -186.63231 -178.21445 8.41786 2.53270 -178.75770 788.58777
|
|
1140.0000 -187.78282 -180.73528 7.04754 2.48726 -179.57306 749.76750
|
|
1145.0000 -186.14789 -179.04018 7.10771 2.46353 -179.99880 722.54220
|
|
1150.0000 -187.67971 -180.03189 7.64781 2.51976 -178.99001 765.21751
|
|
1155.0000 -187.39060 -178.33400 9.05660 2.48956 -179.53185 781.02946
|
|
1160.0000 -186.77363 -178.19580 8.57783 2.59037 -177.72311 826.99072
|
|
1165.0000 -184.77527 -176.44595 8.32933 2.56350 -178.20513 798.29908
|
|
1170.0000 -185.96091 -178.66051 7.30040 2.61489 -177.28319 821.48232
|
|
1175.0000 -186.75127 -179.02939 7.72187 2.57015 -178.08583 803.01822
|
|
1180.0000 -186.03686 -177.59258 8.44429 2.54681 -178.50461 779.90392
|
|
1185.0000 -184.72374 -177.27910 7.44464 2.59607 -177.62071 814.75288
|
|
1190.0000 -185.99330 -177.05045 8.94285 2.60326 -177.49187 810.38208
|
|
1195.0000 -184.32039 -176.77311 7.54728 2.64678 -176.71095 847.54957
|
|
1200.0000 -186.18541 -177.65246 8.53295 2.61678 -177.24912 808.31973
|
|
1205.0000 -183.19109 -175.42811 7.76298 2.68371 -176.04840 839.89168
|
|
1210.0000 -184.95033 -177.60684 7.34348 2.65608 -176.54416 807.37133
|
|
1215.0000 -187.05832 -178.87083 8.18750 2.59755 -177.59426 790.19095
|
|
1220.0000 -187.31413 -178.68227 8.63186 2.57373 -178.02154 821.33099
|
|
1225.0000 -185.68583 -178.52156 7.16427 2.60020 -177.54662 813.38446
|
|
1230.0000 -186.27426 -178.12311 8.15116 2.57919 -177.92364 807.88396
|
|
1235.0000 -186.50627 -178.49683 8.00944 2.59687 -177.60649 825.30784
|
|
1240.0000 -185.23069 -177.76327 7.46742 2.54584 -178.52209 781.20878
|
|
1245.0000 -186.14975 -177.50314 8.64661 2.60605 -177.44179 815.17748
|
|
1250.0000 -184.27498 -175.97577 8.29922 2.63963 -176.83922 848.63266
|
|
MELTING PROCESS: loop number 6 T-loop= 914.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 914.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 6.49430 2.32087 3.06221
|
|
force_rgl> df(natom) 0.12029 -0.36781 -1.73812
|
|
1255.0000 -184.46180 -176.09277 8.36903 2.70200 -175.72020 884.32529
|
|
1260.0000 -184.71922 -176.58487 8.13435 2.68764 -175.97788 895.26793
|
|
1265.0000 -184.15797 -175.97508 8.18289 2.66554 -176.37436 855.31295
|
|
1270.0000 -184.78187 -176.46434 8.31753 2.70115 -175.73539 870.98188
|
|
1275.0000 -183.43433 -173.62731 9.80702 2.73113 -175.19756 914.85591
|
|
1280.0000 -181.22739 -171.33441 9.89298 2.88976 -172.35136 1018.01150
|
|
1285.0000 -183.06764 -173.03749 10.03014 2.89988 -172.16977 1011.79720
|
|
1290.0000 -184.45144 -176.08409 8.36735 2.72378 -175.32935 907.97968
|
|
1295.0000 -183.75769 -175.02569 8.73200 2.72307 -175.34217 920.18649
|
|
1300.0000 -184.93140 -175.50580 9.42560 2.69421 -175.85995 888.98043
|
|
1305.0000 -184.62275 -175.86841 8.75434 2.68302 -176.06067 891.55513
|
|
1310.0000 -185.45684 -176.47202 8.98481 2.69619 -175.82440 891.50168
|
|
1315.0000 -183.30370 -175.05206 8.25164 2.68527 -176.02026 879.83765
|
|
1320.0000 -184.69249 -176.50909 8.18340 2.69806 -175.79082 877.75909
|
|
1325.0000 -183.70814 -173.63606 10.07208 2.77770 -174.36200 953.95251
|
|
1330.0000 -182.36325 -172.58905 9.77420 2.84738 -173.11165 978.80528
|
|
1335.0000 -185.08257 -175.86960 9.21298 2.74942 -174.86943 934.41273
|
|
1340.0000 -183.41239 -173.18926 10.22313 2.73134 -175.19376 909.10734
|
|
1345.0000 -182.48737 -174.07503 8.41234 2.79690 -174.01746 942.88158
|
|
1350.0000 -183.94792 -175.09889 8.84903 2.78616 -174.21013 926.81698
|
|
1355.0000 -185.18830 -175.47550 9.71279 2.69154 -175.90781 883.15680
|
|
1360.0000 -185.41622 -176.51960 8.89662 2.68337 -176.05447 897.08721
|
|
1365.0000 -185.07017 -176.48019 8.58998 2.66242 -176.43035 891.89355
|
|
1370.0000 -184.56122 -174.20794 10.35329 2.69645 -175.81973 909.37388
|
|
1375.0000 -183.46286 -174.36856 9.09431 2.79240 -174.09820 910.15592
|
|
1380.0000 -183.40296 -175.27405 8.12891 2.76433 -174.60178 918.89785
|
|
1385.0000 -183.41414 -175.07626 8.33788 2.72969 -175.22329 894.25516
|
|
1390.0000 -182.99053 -173.56877 9.42176 2.76635 -174.56568 931.70319
|
|
1395.0000 -184.77126 -174.05456 10.71670 2.76069 -174.66716 940.89504
|
|
1400.0000 -183.56128 -173.48992 10.07136 2.85748 -172.93051 1000.51453
|
|
1405.0000 -183.43822 -174.59699 8.84123 2.84171 -173.21348 994.92987
|
|
1410.0000 -183.68033 -174.88753 8.79280 2.78175 -174.28934 964.43835
|
|
1415.0000 -184.16307 -175.45067 8.71240 2.74042 -175.03076 906.35931
|
|
1420.0000 -185.06700 -175.93313 9.13387 2.75599 -174.75151 957.23177
|
|
1425.0000 -183.83795 -175.88318 7.95478 2.74206 -175.00144 925.03889
|
|
1430.0000 -182.86056 -174.71611 8.14444 2.70037 -175.74937 868.14547
|
|
1435.0000 -183.30710 -174.77647 8.53063 2.73879 -175.06016 914.15777
|
|
1440.0000 -184.10738 -174.88540 9.22199 2.75675 -174.73791 899.00242
|
|
1445.0000 -183.42173 -173.14360 10.27813 2.77623 -174.38834 959.57608
|
|
1450.0000 -182.75556 -172.71768 10.03788 2.84038 -173.23728 998.16350
|
|
1455.0000 -183.60988 -174.12109 9.48879 2.78141 -174.29535 979.80298
|
|
1460.0000 -184.61267 -174.80357 9.80910 2.78703 -174.19455 953.29481
|
|
1465.0000 -183.16760 -173.27525 9.89236 2.76021 -174.67581 941.11321
|
|
1470.0000 -183.15783 -173.16553 9.99230 2.82838 -173.45268 941.87890
|
|
1475.0000 -181.63646 -172.30121 9.33525 2.88808 -172.38151 1005.65261
|
|
1480.0000 -182.90151 -172.32709 10.57442 2.88604 -172.41800 1004.71861
|
|
1485.0000 -184.17252 -175.78931 8.38322 2.78092 -174.30417 933.59976
|
|
1490.0000 -182.98488 -173.69271 9.29217 2.74183 -175.00561 924.68698
|
|
1495.0000 -183.40125 -174.79095 8.61030 2.80935 -173.79406 953.54375
|
|
1500.0000 -184.30200 -176.28057 8.02143 2.66672 -176.35318 858.04257
|
|
MELTING PROCESS: loop number 7 T-loop= 1014.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1014.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.36376 -2.53832 2.02372
|
|
force_rgl> df(natom) -0.84254 -2.70239 -0.83765
|
|
1505.0000 -185.52868 -175.72379 9.80489 2.65100 -176.63523 857.69385
|
|
1510.0000 -182.63675 -171.86035 10.77640 2.81616 -173.67181 968.12215
|
|
1515.0000 -180.57050 -169.62225 10.94825 3.05780 -169.33627 1107.31038
|
|
1520.0000 -182.23860 -170.75073 11.48788 3.03064 -169.82363 1108.61917
|
|
1525.0000 -183.35165 -173.81230 9.53936 2.89073 -172.33388 1016.17592
|
|
1530.0000 -183.00181 -171.70174 11.30007 2.84791 -173.10223 992.44112
|
|
1535.0000 -183.61176 -175.48897 8.12278 2.90728 -172.03705 1046.38400
|
|
1540.0000 -183.07945 -174.62083 8.45862 2.77805 -174.35567 943.35769
|
|
1545.0000 -182.87573 -172.01636 10.85937 2.84063 -173.23283 985.16375
|
|
1550.0000 -182.33257 -171.26592 11.06666 2.95642 -171.15537 1055.41599
|
|
1555.0000 -180.61209 -171.61121 9.00088 2.94285 -171.39880 1009.20604
|
|
1560.0000 -182.90806 -172.84622 10.06184 2.88036 -172.52002 987.77600
|
|
1565.0000 -179.03078 -169.58739 9.44339 2.95954 -171.09926 1057.18736
|
|
1570.0000 -179.22615 -169.48158 9.74457 3.03239 -169.79229 1095.38970
|
|
1575.0000 -182.96958 -171.64516 11.32442 3.00092 -170.35691 1095.30725
|
|
1580.0000 -181.97630 -171.04971 10.92659 2.95157 -171.24230 1059.40348
|
|
1585.0000 -182.45620 -170.54966 11.90653 3.01579 -170.09000 1072.97105
|
|
1590.0000 -182.05268 -170.80329 11.24939 3.00643 -170.25806 1076.06720
|
|
1595.0000 -181.72674 -171.80100 9.92574 2.94560 -171.34951 1036.47002
|
|
1600.0000 -183.88459 -173.63160 10.25299 2.92403 -171.73639 1061.53831
|
|
1605.0000 -183.17720 -172.67758 10.49962 2.83957 -173.25189 975.67955
|
|
1610.0000 -182.19287 -170.90169 11.29118 2.92750 -171.67414 1062.61417
|
|
1615.0000 -182.95394 -173.50693 9.44700 2.90641 -172.05256 1018.75903
|
|
1620.0000 -181.84108 -172.53509 9.30600 2.82701 -173.47726 974.42856
|
|
1625.0000 -183.31740 -174.01554 9.30185 2.77204 -174.46345 924.77534
|
|
1630.0000 -182.02039 -172.56289 9.45750 2.82687 -173.47979 968.79881
|
|
1635.0000 -182.64571 -172.51675 10.12896 2.92513 -171.71679 1035.23740
|
|
1640.0000 -181.41912 -171.63332 9.78580 2.93787 -171.48806 1040.58945
|
|
1645.0000 -181.13194 -171.14604 9.98590 2.92093 -171.79214 1045.03871
|
|
1650.0000 -180.98932 -170.46740 10.52191 2.96292 -171.03870 1078.38023
|
|
1655.0000 -182.06957 -172.57271 9.49686 2.88577 -172.42299 1009.08651
|
|
1660.0000 -180.75591 -170.09740 10.65851 2.94418 -171.37493 1046.65183
|
|
1665.0000 -180.44981 -171.30191 9.14789 2.96922 -170.92558 1056.30589
|
|
1670.0000 -184.04562 -172.46558 11.58005 2.86103 -172.86675 1003.36139
|
|
1675.0000 -180.84858 -171.71034 9.13824 2.90282 -172.11703 1015.28535
|
|
1680.0000 -180.19692 -170.48242 9.71450 2.96365 -171.02551 1052.93446
|
|
1685.0000 -181.86633 -173.12591 8.74042 2.90923 -172.00205 1027.47429
|
|
1690.0000 -181.90165 -172.49972 9.40193 2.84906 -173.08161 1016.01327
|
|
1695.0000 -185.08515 -175.78864 9.29652 2.84643 -173.12879 987.33943
|
|
1700.0000 -183.59947 -174.15074 9.44872 2.73340 -175.15673 912.22331
|
|
1705.0000 -182.41539 -174.04176 8.37362 2.78927 -174.15443 946.58199
|
|
1710.0000 -183.00327 -174.27560 8.72766 2.76581 -174.57525 919.50880
|
|
1715.0000 -184.34167 -174.44268 9.89898 2.79250 -174.09638 941.95398
|
|
1720.0000 -182.03394 -171.89514 10.13880 2.76297 -174.62617 928.39116
|
|
1725.0000 -182.90839 -174.08810 8.82029 2.88762 -172.38979 993.69531
|
|
1730.0000 -183.12958 -173.81504 9.31454 2.77238 -174.45731 929.05307
|
|
1735.0000 -178.71979 -168.00148 10.71831 2.98748 -170.59807 1061.28044
|
|
1740.0000 -180.60846 -168.63148 11.97698 3.17316 -167.26650 1223.60331
|
|
1745.0000 -180.19951 -168.72058 11.47893 3.09599 -168.65120 1143.91909
|
|
1750.0000 -183.73592 -172.40107 11.33485 3.06349 -169.23424 1133.58609
|
|
MELTING PROCESS: loop number 8 T-loop= 1114.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1114.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.93735 -3.39058 -4.13689
|
|
force_rgl> df(natom) -0.34520 -0.34329 -4.74896
|
|
1755.0000 -180.73431 -169.50309 11.23122 2.94225 -171.40957 1016.04044
|
|
1760.0000 -179.68707 -169.29019 10.39688 3.05502 -169.38623 1080.29288
|
|
1765.0000 -178.94415 -169.28593 9.65822 3.10306 -168.52434 1159.00544
|
|
1770.0000 -178.83239 -168.63673 10.19566 3.06274 -169.24769 1106.87676
|
|
1775.0000 -179.68992 -167.72115 11.96877 3.12923 -168.05472 1154.57207
|
|
1780.0000 -175.75485 -165.84909 9.90576 3.17702 -167.19727 1212.63742
|
|
1785.0000 -179.15419 -168.49660 10.65759 3.15703 -167.55601 1183.84089
|
|
1790.0000 -180.21120 -167.90121 12.31000 3.07288 -169.06581 1143.71545
|
|
1795.0000 -179.46061 -168.57060 10.89001 3.06674 -169.17590 1116.29097
|
|
1800.0000 -180.48190 -167.88645 12.59545 3.14049 -167.85270 1146.89648
|
|
1805.0000 -181.55365 -169.91019 11.64346 3.08736 -168.80593 1131.95717
|
|
1810.0000 -180.67426 -168.94336 11.73090 3.06698 -169.17163 1134.88135
|
|
1815.0000 -178.85596 -167.35461 11.50135 3.04303 -169.60132 1090.82684
|
|
1820.0000 -178.82940 -169.06851 9.76088 3.12982 -168.04407 1179.47206
|
|
1825.0000 -181.37285 -171.46817 9.90469 2.95213 -171.23238 1011.37292
|
|
1830.0000 -181.03969 -168.63451 12.40518 2.97804 -170.76748 1066.43052
|
|
1835.0000 -178.90626 -168.72881 10.17745 3.06777 -169.15748 1127.61647
|
|
1840.0000 -179.73691 -169.02684 10.71007 3.19386 -166.89511 1191.68128
|
|
1845.0000 -179.59832 -169.58389 10.01443 3.04953 -169.48466 1119.62002
|
|
1850.0000 -179.66572 -168.69112 10.97460 3.04697 -169.53070 1126.20353
|
|
1855.0000 -180.47438 -170.30823 10.16615 3.03509 -169.74380 1103.98120
|
|
1860.0000 -182.99746 -170.85464 12.14282 3.03133 -169.81133 1108.92048
|
|
1865.0000 -181.60957 -170.48211 11.12745 2.96579 -170.98712 1082.01139
|
|
1870.0000 -181.58383 -171.06954 10.51429 2.93017 -171.62625 1068.10658
|
|
1875.0000 -179.60743 -169.86890 9.73852 3.04100 -169.63773 1134.75316
|
|
1880.0000 -177.50901 -165.71578 11.79323 3.11290 -168.34770 1146.91345
|
|
1885.0000 -178.32604 -166.74228 11.58376 3.22181 -166.39358 1251.06748
|
|
1890.0000 -179.37255 -168.99402 10.37853 3.18015 -167.14103 1185.80362
|
|
1895.0000 -179.70229 -169.14536 10.55693 3.02535 -169.91847 1105.92284
|
|
1900.0000 -181.29039 -170.18462 11.10577 3.05845 -169.32464 1140.58033
|
|
1905.0000 -181.39739 -170.79573 10.60165 2.99820 -170.40571 1087.68436
|
|
1910.0000 -181.35307 -170.88082 10.47225 2.95896 -171.10980 1024.83198
|
|
1915.0000 -179.41616 -166.75451 12.66165 3.11647 -168.28359 1138.49531
|
|
1920.0000 -179.84194 -168.50336 11.33858 3.11759 -168.26360 1182.44545
|
|
1925.0000 -179.90666 -168.48244 11.42421 3.06489 -169.20920 1126.30397
|
|
1930.0000 -179.96876 -168.63954 11.32922 3.09366 -168.69284 1136.33936
|
|
1935.0000 -181.09776 -170.12005 10.97771 3.08360 -168.87345 1139.17584
|
|
1940.0000 -179.89861 -167.29384 12.60477 3.06827 -169.14852 1154.54601
|
|
1945.0000 -178.95734 -168.11997 10.83737 3.06246 -169.25269 1113.95539
|
|
1950.0000 -179.54530 -167.84861 11.69669 3.20463 -166.70185 1196.19434
|
|
1955.0000 -181.17780 -171.47236 9.70544 3.04896 -169.49502 1118.62843
|
|
1960.0000 -181.68483 -169.20457 12.48025 2.95474 -171.18542 1063.96850
|
|
1965.0000 -177.83878 -165.79268 12.04610 3.14036 -167.85498 1170.40171
|
|
1970.0000 -180.21141 -167.54754 12.66387 3.18947 -166.97388 1237.23864
|
|
1975.0000 -181.53268 -170.76990 10.76278 3.09807 -168.61387 1151.30343
|
|
1980.0000 -182.16502 -171.11508 11.04994 3.01912 -170.03031 1112.01232
|
|
1985.0000 -180.57827 -169.34801 11.23026 3.00672 -170.25284 1090.77202
|
|
1990.0000 -179.84835 -170.26620 9.58215 2.99444 -170.47309 1098.39606
|
|
1995.0000 -181.12084 -170.55000 10.57084 3.01567 -170.09221 1110.39598
|
|
2000.0000 -181.19585 -168.86908 12.32678 3.01171 -170.16323 1131.65686
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 8.9979549 [s].
|
|
main_MD> Deallocating global variables
|