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_58.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 = 58 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: 58 5800
|
|
main_MD> Size of nv and nvoiz: 58 5800
|
|
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 = 58
|
|
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> 6.3515389136960240E-002 6.0336729099308060E-002 -2.2513624780614069E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.33200228958613637 0.37258074162987531 0.30613988872552728 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) -1.59942 1.66574 0.28793
|
|
force_rgl> df(natom) 0.94358 -1.60226 1.73018
|
|
preparo> THERMALIZATION PROCESS AT 313.36129841278017
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -144.94640125525737 1.9899197053036111 -146.93632096056098 3.7407862765621185E-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) 5.08141 2.36177 2.33245
|
|
force_rgl> df(natom) 0.80295 2.05431 0.99376
|
|
5.0000 -147.48335 -144.57739 2.90596 1.76855 -144.60061 356.45772
|
|
10.0000 -146.88660 -143.88948 2.99712 1.79975 -144.13304 380.79563
|
|
15.0000 -147.35804 -143.68282 3.67522 1.82621 -143.73669 407.92778
|
|
20.0000 -146.37508 -143.35839 3.01669 1.84169 -143.50465 427.93597
|
|
25.0000 -146.55834 -143.36789 3.19045 1.86546 -143.14853 446.55948
|
|
30.0000 -146.77453 -143.16964 3.60489 1.87668 -142.98035 452.26287
|
|
35.0000 -146.29098 -143.26899 3.02199 1.87163 -143.05615 450.71480
|
|
40.0000 -146.48343 -144.17283 2.31060 1.84158 -143.50633 420.54290
|
|
45.0000 -146.93799 -144.14516 2.79282 1.79481 -144.20706 380.44288
|
|
50.0000 -147.03397 -144.00566 3.02831 1.80752 -144.01662 391.45792
|
|
55.0000 -146.54935 -143.62786 2.92149 1.80028 -144.12510 387.29612
|
|
60.0000 -147.11431 -143.55510 3.55921 1.84380 -143.47304 421.39360
|
|
65.0000 -146.58432 -143.93357 2.65075 1.82779 -143.71299 415.34175
|
|
70.0000 -146.87033 -143.84026 3.03007 1.81273 -143.93864 400.50502
|
|
75.0000 -146.97407 -144.04497 2.92911 1.81603 -143.88911 402.55894
|
|
80.0000 -146.74708 -143.15579 3.59129 1.84928 -143.39097 427.25776
|
|
85.0000 -147.13788 -143.89353 3.24435 1.84666 -143.43027 427.52538
|
|
90.0000 -146.87276 -143.63120 3.24156 1.84660 -143.43116 426.82145
|
|
95.0000 -146.56358 -143.90182 2.66177 1.83546 -143.59803 415.77933
|
|
100.0000 -147.26201 -144.15792 3.10409 1.78652 -144.33129 370.07437
|
|
105.0000 -146.97110 -143.55616 3.41494 1.78788 -144.31095 372.52885
|
|
110.0000 -146.70901 -143.55844 3.15056 1.82295 -143.78548 404.67400
|
|
115.0000 -146.62877 -143.91709 2.71168 1.83955 -143.53675 423.07313
|
|
120.0000 -146.57045 -143.13840 3.43204 1.83541 -143.59884 417.15022
|
|
125.0000 -146.79344 -143.70098 3.09246 1.85069 -143.36981 429.69670
|
|
130.0000 -146.38174 -143.86054 2.52121 1.82508 -143.75357 407.16111
|
|
135.0000 -147.16467 -144.31058 2.85408 1.81715 -143.87244 395.82808
|
|
140.0000 -146.17592 -142.82680 3.34912 1.82928 -143.69057 413.69888
|
|
145.0000 -146.53953 -144.11206 2.42747 1.86860 -143.10149 443.97532
|
|
150.0000 -146.59865 -143.42846 3.17019 1.84274 -143.48895 421.96852
|
|
155.0000 -146.55313 -143.53638 3.01675 1.81273 -143.93867 397.86835
|
|
160.0000 -145.97996 -143.29083 2.68913 1.84893 -143.39617 431.29499
|
|
165.0000 -146.68923 -143.37458 3.31465 1.86025 -143.22658 433.99120
|
|
170.0000 -146.76092 -143.38935 3.37157 1.87705 -142.97490 457.47789
|
|
175.0000 -146.39524 -142.75067 3.64457 1.85636 -143.28491 439.91586
|
|
180.0000 -145.93316 -142.84907 3.08409 1.90592 -142.54223 480.28735
|
|
185.0000 -145.93708 -142.81568 3.12139 1.88015 -142.92836 454.07188
|
|
190.0000 -147.12194 -143.68685 3.43509 1.85891 -143.24671 433.10732
|
|
195.0000 -146.69175 -143.60338 3.08836 1.85165 -143.35546 431.38837
|
|
200.0000 -146.15943 -143.48826 2.67117 1.83017 -143.67730 410.59377
|
|
205.0000 -146.40656 -143.24917 3.15740 1.83103 -143.66447 419.39121
|
|
210.0000 -146.61701 -143.79684 2.82017 1.87392 -143.02171 458.67659
|
|
215.0000 -146.56204 -143.52835 3.03369 1.82585 -143.74203 408.95464
|
|
220.0000 -146.57602 -143.28253 3.29349 1.83710 -143.57351 419.70465
|
|
225.0000 -146.65195 -143.48521 3.16674 1.83749 -143.56764 420.60491
|
|
230.0000 -147.24221 -144.06652 3.17568 1.80810 -144.00794 391.03387
|
|
235.0000 -147.04131 -144.18847 2.85284 1.81077 -143.96797 396.43698
|
|
240.0000 -146.62927 -142.89204 3.73723 1.83262 -143.64066 407.62549
|
|
245.0000 -146.49497 -143.90074 2.59422 1.82872 -143.69904 413.91126
|
|
250.0000 -146.85822 -144.24133 2.61689 1.81450 -143.91204 397.56497
|
|
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) -3.26333 0.26405 2.93941
|
|
force_rgl> df(natom) -2.49966 0.90405 -1.74261
|
|
255.0000 -146.51930 -142.79895 3.72035 1.82478 -143.75811 405.50444
|
|
260.0000 -145.66359 -141.61514 4.04845 1.90411 -142.56948 477.26218
|
|
265.0000 -145.92838 -142.34126 3.58712 1.94462 -141.96237 517.83384
|
|
270.0000 -146.03692 -141.95562 4.08130 1.91613 -142.38933 491.58049
|
|
275.0000 -145.09281 -141.29810 3.79471 1.97651 -141.48457 541.08107
|
|
280.0000 -146.36136 -142.84283 3.51854 1.93616 -142.08921 501.58055
|
|
285.0000 -145.35357 -141.50946 3.84412 1.94962 -141.88752 514.44854
|
|
290.0000 -145.54327 -141.87727 3.66600 1.96113 -141.71500 523.35648
|
|
295.0000 -146.00010 -142.62588 3.37422 1.92453 -142.26340 499.71494
|
|
300.0000 -146.03193 -142.53571 3.49622 1.90114 -142.61386 478.92964
|
|
305.0000 -145.66114 -141.66351 3.99763 1.92116 -142.31400 494.91573
|
|
310.0000 -145.76892 -142.11390 3.65503 1.93256 -142.14308 503.82474
|
|
315.0000 -145.85369 -142.28921 3.56448 1.96589 -141.64379 539.27154
|
|
320.0000 -145.80376 -142.07270 3.73105 1.95490 -141.80842 523.69686
|
|
325.0000 -146.05129 -141.98156 4.06973 1.96004 -141.73134 527.23506
|
|
330.0000 -145.45359 -141.95876 3.49483 1.96675 -141.63084 531.01972
|
|
335.0000 -145.49314 -142.07053 3.42261 1.97408 -141.52104 536.33091
|
|
340.0000 -146.77898 -142.85186 3.92712 1.92773 -142.21548 492.58064
|
|
345.0000 -145.97245 -143.06307 2.90938 1.91081 -142.46909 464.35887
|
|
350.0000 -145.47196 -142.08840 3.38356 1.88035 -142.92545 429.86361
|
|
355.0000 -145.85650 -141.98128 3.87521 1.91926 -142.34234 463.92399
|
|
360.0000 -144.73091 -140.65946 4.07145 2.00205 -141.10186 528.61434
|
|
365.0000 -145.22062 -141.31815 3.90247 2.01721 -140.87472 544.28834
|
|
370.0000 -145.36854 -141.06379 4.30475 1.98618 -141.33964 521.51232
|
|
375.0000 -143.78367 -140.13861 3.64506 2.01714 -140.87581 526.76282
|
|
380.0000 -144.83831 -140.52065 4.31766 2.05720 -140.27552 562.62336
|
|
385.0000 -144.94273 -140.19263 4.75010 2.03158 -140.65938 553.08634
|
|
390.0000 -144.34677 -140.79727 3.54950 2.04984 -140.38582 540.84682
|
|
395.0000 -144.35163 -140.09325 4.25839 2.03179 -140.65625 499.10763
|
|
400.0000 -144.18645 -140.58044 3.60601 2.06392 -140.17484 500.87886
|
|
405.0000 -144.57814 -140.34813 4.23000 2.05467 -140.31346 496.34991
|
|
410.0000 -144.49285 -140.83939 3.65346 2.05537 -140.30292 524.99222
|
|
415.0000 -144.67011 -140.94110 3.72901 2.00954 -140.98966 485.78783
|
|
420.0000 -144.39206 -140.72699 3.66508 2.01614 -140.89079 472.36268
|
|
425.0000 -144.10474 -139.94367 4.16107 2.05642 -140.28728 508.30362
|
|
430.0000 -143.65129 -139.74454 3.90675 2.09740 -139.67322 545.04659
|
|
435.0000 -144.42657 -140.90418 3.52239 2.04161 -140.50919 485.77648
|
|
440.0000 -143.95256 -140.39095 3.56161 2.02533 -140.75303 481.20040
|
|
445.0000 -143.83172 -139.95829 3.87343 2.04722 -140.42511 498.14854
|
|
450.0000 -144.60867 -140.64334 3.96533 2.05798 -140.26381 514.75257
|
|
455.0000 -143.42703 -139.55217 3.87486 2.10755 -139.52111 557.14350
|
|
460.0000 -143.79142 -139.82533 3.96609 2.07538 -140.00319 508.37589
|
|
465.0000 -144.37915 -140.28108 4.09807 2.07107 -140.06777 547.32833
|
|
470.0000 -144.70444 -140.31171 4.39273 2.06296 -140.18927 587.83188
|
|
475.0000 -143.98274 -139.78041 4.20233 2.05228 -140.34922 556.24571
|
|
480.0000 -146.11462 -141.43624 4.67839 2.00928 -140.99354 518.55417
|
|
485.0000 -144.53169 -141.00509 3.52660 1.98949 -141.29016 512.58680
|
|
490.0000 -144.60100 -140.31420 4.28680 2.06584 -140.14608 567.29861
|
|
495.0000 -144.68598 -140.34875 4.33723 2.02460 -140.76396 540.55239
|
|
500.0000 -145.22809 -141.55709 3.67101 2.00535 -141.05248 515.83279
|
|
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) -1.35230 0.65397 0.27855
|
|
force_rgl> df(natom) -0.04146 -1.80509 3.88619
|
|
505.0000 -144.42377 -140.69504 3.72873 2.01177 -140.95625 535.54825
|
|
510.0000 -144.75979 -139.48254 5.27725 2.04539 -140.45251 589.98711
|
|
515.0000 -142.99394 -138.62923 4.36472 2.08794 -139.81490 587.49920
|
|
520.0000 -143.80357 -139.75644 4.04713 2.09806 -139.66337 570.05566
|
|
525.0000 -144.50989 -139.82554 4.68435 2.10758 -139.52065 607.75580
|
|
530.0000 -142.46254 -137.73948 4.72306 2.13273 -139.14392 630.21262
|
|
535.0000 -142.98046 -138.13315 4.84731 2.22032 -137.83138 651.86092
|
|
540.0000 -141.27710 -137.30346 3.97364 2.25835 -137.26163 644.17166
|
|
545.0000 -143.04559 -138.52830 4.51728 2.21636 -137.89073 611.96954
|
|
550.0000 -143.28627 -138.96178 4.32449 2.12816 -139.21237 592.08524
|
|
555.0000 -143.23303 -137.96925 5.26378 2.16248 -138.69810 599.24915
|
|
560.0000 -143.14936 -138.20101 4.94835 2.19031 -138.28114 604.62326
|
|
565.0000 -144.25079 -139.18220 5.06858 2.17914 -138.44846 621.57921
|
|
570.0000 -143.32570 -139.00465 4.32105 2.13849 -139.05748 587.48279
|
|
575.0000 -142.40567 -138.78833 3.61734 2.16767 -138.62035 598.65628
|
|
580.0000 -143.42089 -139.25011 4.17079 2.16319 -138.68744 591.86175
|
|
585.0000 -143.20835 -138.84404 4.36431 2.14188 -139.00669 600.97782
|
|
590.0000 -142.19655 -138.40559 3.79096 2.14530 -138.95549 586.83908
|
|
595.0000 -142.48835 -136.81275 5.67561 2.24779 -137.41983 663.82015
|
|
600.0000 -142.71420 -137.71806 4.99614 2.23143 -137.66503 665.08145
|
|
605.0000 -141.88045 -136.51535 5.36509 2.25658 -137.28812 672.29871
|
|
610.0000 -143.44959 -138.39406 5.05553 2.23092 -137.67258 615.61020
|
|
615.0000 -143.56011 -138.13237 5.42774 2.19297 -138.24130 622.88230
|
|
620.0000 -142.93937 -138.70822 4.23115 2.18004 -138.43499 605.01349
|
|
625.0000 -142.40011 -137.79502 4.60509 2.21235 -137.95078 614.36825
|
|
630.0000 -143.43415 -139.01597 4.41817 2.22082 -137.82388 620.53951
|
|
635.0000 -143.59042 -139.22062 4.36980 2.17320 -138.53750 605.95709
|
|
640.0000 -143.00887 -138.68420 4.32467 2.15333 -138.83525 588.80498
|
|
645.0000 -143.22997 -139.43220 3.79777 2.12137 -139.31401 547.11165
|
|
650.0000 -142.22609 -138.39214 3.83395 2.16822 -138.61212 584.63930
|
|
655.0000 -142.55608 -138.29556 4.26053 2.15966 -138.74037 575.81575
|
|
660.0000 -142.56409 -138.19670 4.36739 2.21215 -137.95383 620.72521
|
|
665.0000 -142.77815 -138.97110 3.80705 2.15771 -138.76950 560.84556
|
|
670.0000 -143.24754 -138.38666 4.86088 2.12237 -139.29911 568.84794
|
|
675.0000 -143.81041 -138.41738 5.39304 2.17247 -138.54840 606.31706
|
|
680.0000 -143.57150 -138.82597 4.74553 2.15004 -138.88454 584.44516
|
|
685.0000 -141.93603 -138.48512 3.45091 2.12360 -139.28069 555.99956
|
|
690.0000 -142.26170 -137.93901 4.32269 2.20474 -138.06494 625.08273
|
|
695.0000 -143.02796 -138.84551 4.18245 2.19395 -138.22659 610.14581
|
|
700.0000 -142.82783 -138.49271 4.33512 2.19543 -138.20441 632.42856
|
|
705.0000 -143.95138 -139.37397 4.57742 2.13183 -139.15726 600.64624
|
|
710.0000 -142.78954 -137.80022 4.98933 2.15897 -138.75062 575.56144
|
|
715.0000 -143.19222 -137.74070 5.45152 2.23455 -137.61818 640.39687
|
|
720.0000 -143.78790 -139.73062 4.05727 2.12428 -139.27045 594.93592
|
|
725.0000 -142.73783 -139.23759 3.50025 2.13816 -139.06242 587.58079
|
|
730.0000 -142.71580 -138.64563 4.07017 2.14856 -138.90663 568.32134
|
|
735.0000 -143.72162 -139.65767 4.06395 2.14459 -138.96617 564.07047
|
|
740.0000 -142.12511 -138.10565 4.01946 2.15573 -138.79923 554.40435
|
|
745.0000 -143.82439 -138.19833 5.62606 2.21464 -137.91647 642.21015
|
|
750.0000 -142.94161 -138.27452 4.66709 2.19006 -138.28481 637.41320
|
|
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) 0.41571 2.94355 0.79085
|
|
force_rgl> df(natom) 1.70885 5.82220 4.33559
|
|
755.0000 -140.82284 -135.06841 5.75444 2.30732 -136.52788 706.46955
|
|
760.0000 -140.78995 -135.72416 5.06580 2.35197 -135.85879 713.85722
|
|
765.0000 -140.87694 -135.49318 5.38376 2.38896 -135.30465 752.26242
|
|
770.0000 -140.89201 -135.78145 5.11056 2.36361 -135.68436 758.79327
|
|
775.0000 -141.52126 -136.59986 4.92141 2.34063 -136.02874 725.57114
|
|
780.0000 -141.87600 -137.34603 4.52998 2.31563 -136.40329 691.62992
|
|
785.0000 -141.31005 -135.66375 5.64629 2.28936 -136.79702 715.00894
|
|
790.0000 -140.18164 -135.20983 4.97181 2.35094 -135.87420 738.04882
|
|
795.0000 -141.47951 -136.32392 5.15559 2.36522 -135.66024 749.95797
|
|
800.0000 -141.64589 -135.72597 5.91992 2.34283 -135.99583 728.10152
|
|
805.0000 -140.24963 -135.31777 4.93186 2.40136 -135.11879 730.99857
|
|
810.0000 -139.15908 -133.47199 5.68709 2.45436 -134.32471 768.38992
|
|
815.0000 -140.74146 -135.03863 5.70283 2.47926 -133.95158 817.03967
|
|
820.0000 -140.36982 -135.49529 4.87453 2.39562 -135.20477 754.73035
|
|
825.0000 -140.64944 -134.55021 6.09924 2.35791 -135.76982 724.96815
|
|
830.0000 -142.00018 -136.15113 5.84905 2.34713 -135.93137 725.71045
|
|
835.0000 -139.73903 -134.95552 4.78351 2.39153 -135.26606 779.53804
|
|
840.0000 -141.27155 -136.37001 4.90154 2.32157 -136.31437 706.70909
|
|
845.0000 -142.04721 -136.75993 5.28728 2.29093 -136.77347 669.34625
|
|
850.0000 -141.86934 -136.10221 5.76713 2.30957 -136.49415 705.72054
|
|
855.0000 -140.63640 -135.32119 5.31521 2.38298 -135.39416 761.07626
|
|
860.0000 -142.30308 -136.44879 5.85428 2.36731 -135.62899 763.82166
|
|
865.0000 -142.34293 -137.32540 5.01753 2.29224 -136.75380 688.37193
|
|
870.0000 -142.71896 -136.90928 5.80967 2.26360 -137.18297 689.37893
|
|
875.0000 -142.52353 -138.25395 4.26959 2.25523 -137.30836 697.20374
|
|
880.0000 -141.74029 -136.68725 5.05304 2.26070 -137.22638 694.27098
|
|
885.0000 -140.83007 -134.77784 6.05223 2.33929 -136.04875 743.12908
|
|
890.0000 -141.41975 -136.18957 5.23019 2.37975 -135.44252 763.65525
|
|
895.0000 -141.71024 -137.14702 4.56321 2.29760 -136.67348 700.37054
|
|
900.0000 -142.93914 -137.10298 5.83617 2.27642 -136.99091 691.08968
|
|
905.0000 -141.95887 -136.67012 5.28875 2.26061 -137.22767 651.54777
|
|
910.0000 -143.03296 -138.15281 4.88015 2.26115 -137.21963 644.95462
|
|
915.0000 -142.46200 -137.47878 4.98322 2.24393 -137.47771 635.28627
|
|
920.0000 -141.59564 -137.35928 4.23636 2.21654 -137.88804 649.49960
|
|
925.0000 -141.84689 -137.35861 4.48828 2.30157 -136.61396 703.70207
|
|
930.0000 -140.63301 -134.96887 5.66414 2.31628 -136.39363 680.61832
|
|
935.0000 -141.18629 -136.79636 4.38993 2.35473 -135.81749 708.74617
|
|
940.0000 -141.11998 -135.69695 5.42303 2.30472 -136.56674 676.43792
|
|
945.0000 -139.88202 -134.68625 5.19577 2.38671 -135.33825 753.81598
|
|
950.0000 -141.76987 -137.23249 4.53738 2.35736 -135.77803 758.27796
|
|
955.0000 -142.07808 -136.61700 5.46107 2.25639 -137.29102 672.74675
|
|
960.0000 -141.62277 -136.24506 5.37771 2.33170 -136.16261 735.19395
|
|
965.0000 -141.06778 -136.49230 4.57548 2.32498 -136.26322 730.89230
|
|
970.0000 -141.60688 -135.80934 5.79754 2.32504 -136.26233 703.35502
|
|
975.0000 -141.46772 -134.24473 7.22299 2.38863 -135.30949 780.46836
|
|
980.0000 -141.50315 -136.28415 5.21900 2.38015 -135.43658 776.16048
|
|
985.0000 -142.88174 -138.35869 4.52305 2.28583 -136.84983 688.23454
|
|
990.0000 -142.91673 -139.01577 3.90096 2.19770 -138.17030 616.44165
|
|
995.0000 -141.91470 -138.24137 3.67333 2.17882 -138.45324 601.33169
|
|
1000.0000 -142.11147 -137.72483 4.38664 2.20821 -138.01286 621.58047
|
|
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) -0.45192 -2.03637 -1.10371
|
|
force_rgl> df(natom) 7.59091 0.72336 0.94896
|
|
1005.0000 -141.09700 -136.09455 5.00245 2.28913 -136.80041 708.49687
|
|
1010.0000 -140.73147 -135.31515 5.41633 2.37268 -135.54849 759.72010
|
|
1015.0000 -139.84796 -133.35177 6.49619 2.43041 -134.68354 783.36037
|
|
1020.0000 -139.73851 -132.91229 6.82623 2.56505 -132.66614 882.09341
|
|
1025.0000 -138.02494 -131.60911 6.41583 2.57647 -132.49503 863.97225
|
|
1030.0000 -137.37617 -131.64336 5.73281 2.61029 -131.98824 891.89450
|
|
1035.0000 -139.50572 -132.14565 7.36007 2.58483 -132.36978 905.33512
|
|
1040.0000 -139.23097 -133.10333 6.12764 2.60933 -132.00260 916.82972
|
|
1045.0000 -138.13159 -132.40723 5.72436 2.57188 -132.56383 867.41250
|
|
1050.0000 -140.20307 -134.10741 6.09565 2.57360 -132.53804 880.33950
|
|
1055.0000 -139.74134 -134.07220 5.66914 2.44117 -134.52226 804.35048
|
|
1060.0000 -139.78764 -134.64319 5.14445 2.41772 -134.87367 769.52877
|
|
1065.0000 -140.77024 -134.59640 6.17384 2.40935 -134.99899 770.18186
|
|
1070.0000 -138.53729 -132.58185 5.95545 2.53698 -133.08674 850.88906
|
|
1075.0000 -139.42322 -131.88308 7.54014 2.60760 -132.02860 906.43650
|
|
1080.0000 -137.26306 -131.46775 5.79531 2.65371 -131.33763 943.66093
|
|
1085.0000 -139.53138 -133.70521 5.82617 2.59860 -132.16340 938.32293
|
|
1090.0000 -141.38387 -134.95596 6.42791 2.41346 -134.93751 785.54179
|
|
1095.0000 -141.00535 -135.61913 5.38621 2.37486 -135.51583 715.54252
|
|
1100.0000 -140.87959 -136.14938 4.73021 2.36365 -135.68386 748.71382
|
|
1105.0000 -139.67210 -132.81404 6.85807 2.46781 -134.12314 812.19906
|
|
1110.0000 -140.34177 -133.30219 7.03958 2.52682 -133.23899 828.90764
|
|
1115.0000 -138.52132 -131.82722 6.69410 2.56514 -132.66480 874.33187
|
|
1120.0000 -140.19414 -132.47156 7.72259 2.55386 -132.83379 888.94639
|
|
1125.0000 -139.36083 -132.77516 6.58567 2.57957 -132.44855 864.46590
|
|
1130.0000 -140.13162 -134.26546 5.86616 2.52099 -133.32630 847.16627
|
|
1135.0000 -139.60647 -133.33910 6.26737 2.47868 -133.96025 813.78412
|
|
1140.0000 -139.69746 -132.66058 7.03687 2.54685 -132.93875 891.61154
|
|
1145.0000 -141.16494 -134.15828 7.00665 2.48648 -133.84333 852.09401
|
|
1150.0000 -141.00790 -134.53039 6.47751 2.42734 -134.72955 796.98209
|
|
1155.0000 -141.32826 -134.99275 6.33551 2.38871 -135.30827 777.08472
|
|
1160.0000 -142.18272 -135.77748 6.40524 2.38458 -135.37015 805.73096
|
|
1165.0000 -140.54335 -133.33658 7.20677 2.47163 -134.06581 846.20142
|
|
1170.0000 -140.77358 -134.28849 6.48509 2.47928 -133.95126 822.13503
|
|
1175.0000 -140.59600 -133.87838 6.71763 2.47521 -134.01216 853.19194
|
|
1180.0000 -140.07074 -133.53951 6.53122 2.50647 -133.54390 860.85204
|
|
1185.0000 -140.38909 -134.55565 5.83344 2.43877 -134.55821 821.46849
|
|
1190.0000 -138.77990 -131.69771 7.08219 2.50977 -133.49444 864.42323
|
|
1195.0000 -140.64816 -133.49761 7.15056 2.54801 -132.92137 886.98454
|
|
1200.0000 -140.08219 -133.50813 6.57406 2.54186 -133.01351 857.59695
|
|
1205.0000 -140.76163 -134.32651 6.43512 2.47578 -134.00374 828.10476
|
|
1210.0000 -140.60194 -135.40315 5.19879 2.38793 -135.31995 780.39018
|
|
1215.0000 -141.27395 -135.61297 5.66098 2.37087 -135.57567 716.46088
|
|
1220.0000 -140.98944 -134.72428 6.26516 2.41297 -134.94476 804.36033
|
|
1225.0000 -140.73983 -134.21749 6.52234 2.44836 -134.41450 796.42148
|
|
1230.0000 -140.26870 -135.00139 5.26731 2.43964 -134.54525 778.98974
|
|
1235.0000 -140.41276 -134.83880 5.57396 2.43224 -134.65609 776.00114
|
|
1240.0000 -138.32298 -131.66575 6.65724 2.53761 -133.07723 882.97560
|
|
1245.0000 -139.81207 -133.84283 5.96924 2.53634 -133.09634 861.37909
|
|
1250.0000 -140.66958 -133.83746 6.83211 2.44297 -134.49534 795.66986
|
|
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) 2.43346 -0.04626 1.50260
|
|
force_rgl> df(natom) 0.96886 -0.43353 1.65025
|
|
1255.0000 -140.15515 -132.99501 7.16014 2.47180 -134.06334 837.73588
|
|
1260.0000 -142.50499 -134.62097 7.88401 2.49376 -133.73433 828.34783
|
|
1265.0000 -140.48275 -133.84284 6.63991 2.50238 -133.60508 877.67140
|
|
1270.0000 -138.68112 -131.70933 6.97179 2.57508 -132.51579 901.15497
|
|
1275.0000 -140.17998 -133.52021 6.65977 2.54802 -132.92129 867.83753
|
|
1280.0000 -139.66956 -133.47800 6.19156 2.51892 -133.35737 867.13602
|
|
1285.0000 -140.06867 -134.26676 5.80191 2.46898 -134.10563 834.59370
|
|
1290.0000 -140.23087 -133.97949 6.25138 2.47273 -134.04936 804.59549
|
|
1295.0000 -139.86349 -133.01228 6.85121 2.49174 -133.76449 838.86337
|
|
1300.0000 -138.37036 -129.58523 8.78513 2.59022 -132.28903 912.19533
|
|
1305.0000 -137.74528 -129.99692 7.74836 2.74816 -129.92247 1068.21166
|
|
1310.0000 -139.44812 -131.44785 8.00027 2.72431 -130.27976 1022.73442
|
|
1315.0000 -138.53998 -131.92369 6.61630 2.67598 -131.00394 971.30346
|
|
1320.0000 -137.98163 -130.21220 7.76944 2.72587 -130.25648 985.50512
|
|
1325.0000 -138.92732 -131.82727 7.10005 2.63064 -131.68332 924.96669
|
|
1330.0000 -137.11977 -130.81960 6.30017 2.65826 -131.26942 970.67399
|
|
1335.0000 -139.21867 -132.29909 6.91959 2.61311 -131.94596 912.74619
|
|
1340.0000 -138.59800 -131.49097 7.10703 2.63193 -131.66395 937.59341
|
|
1345.0000 -138.82769 -131.03100 7.79669 2.63995 -131.54383 907.80630
|
|
1350.0000 -138.55917 -130.06425 8.49492 2.66800 -131.12348 932.50204
|
|
1355.0000 -136.83899 -131.08814 5.75085 2.71021 -130.49107 1012.73668
|
|
1360.0000 -138.34128 -132.18088 6.16040 2.60334 -132.09240 906.08826
|
|
1365.0000 -139.99283 -132.16035 7.83248 2.59059 -132.28344 910.52548
|
|
1370.0000 -139.17970 -131.95060 7.22909 2.58265 -132.40244 928.69959
|
|
1375.0000 -139.04252 -132.27953 6.76300 2.64721 -131.43506 963.66644
|
|
1380.0000 -138.49420 -131.52766 6.96654 2.57674 -132.49095 903.81204
|
|
1385.0000 -138.23229 -131.57873 6.65356 2.64645 -131.44635 930.75983
|
|
1390.0000 -139.44178 -132.10418 7.33759 2.61208 -131.96135 931.94231
|
|
1395.0000 -139.25703 -131.87953 7.37749 2.59205 -132.26157 906.15026
|
|
1400.0000 -138.77356 -132.25529 6.51827 2.57712 -132.48519 881.72523
|
|
1405.0000 -138.32679 -132.78435 5.54245 2.53961 -133.04732 832.02220
|
|
1410.0000 -136.97032 -130.94898 6.02133 2.60691 -132.03894 866.71277
|
|
1415.0000 -138.28563 -131.49116 6.79448 2.63244 -131.65641 927.55821
|
|
1420.0000 -138.40593 -131.54357 6.86236 2.65814 -131.27130 932.76312
|
|
1425.0000 -139.95639 -134.48734 5.46905 2.56000 -132.74181 894.31636
|
|
1430.0000 -139.83772 -132.39962 7.43809 2.47854 -133.96228 819.27416
|
|
1435.0000 -138.69357 -130.80060 7.89297 2.63221 -131.65985 919.15142
|
|
1440.0000 -137.68282 -130.94095 6.74187 2.69613 -130.70204 993.68629
|
|
1445.0000 -137.57588 -130.11640 7.45948 2.71333 -130.44425 953.22254
|
|
1450.0000 -137.68448 -130.22157 7.46291 2.72619 -130.25163 983.76801
|
|
1455.0000 -139.34281 -130.78849 8.55432 2.70748 -130.53201 992.68340
|
|
1460.0000 -138.21096 -130.37780 7.83315 2.67745 -130.98186 990.90919
|
|
1465.0000 -138.34592 -130.77741 7.56850 2.69457 -130.72534 1000.11645
|
|
1470.0000 -137.89220 -131.71558 6.17662 2.67532 -131.01383 951.31350
|
|
1475.0000 -136.46056 -130.29724 6.16333 2.66922 -131.10526 939.77200
|
|
1480.0000 -139.10665 -132.94695 6.15970 2.65464 -131.32366 945.43967
|
|
1485.0000 -139.68292 -132.51360 7.16932 2.56110 -132.72530 886.45176
|
|
1490.0000 -139.09820 -132.20884 6.88935 2.57297 -132.54741 884.62451
|
|
1495.0000 -136.93900 -130.00285 6.93616 2.62961 -131.69868 896.32738
|
|
1500.0000 -138.63108 -130.47652 8.15456 2.74632 -129.94995 1011.90597
|
|
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) -3.27090 -1.23480 -2.61445
|
|
force_rgl> df(natom) -5.24982 2.97529 -4.26389
|
|
1505.0000 -136.98426 -129.37158 7.61268 2.73695 -130.09038 1007.35865
|
|
1510.0000 -136.84070 -129.35205 7.48865 2.81694 -128.89189 1084.27045
|
|
1515.0000 -137.61673 -130.39662 7.22011 2.74847 -129.91784 986.64021
|
|
1520.0000 -139.53902 -131.50305 8.03597 2.68657 -130.84526 939.10591
|
|
1525.0000 -138.82561 -131.38043 7.44518 2.65187 -131.36514 965.57861
|
|
1530.0000 -138.78336 -131.88785 6.89551 2.62632 -131.74799 929.55811
|
|
1535.0000 -140.29202 -132.81740 7.47461 2.55021 -132.88841 874.14959
|
|
1540.0000 -138.91931 -131.14127 7.77804 2.60061 -132.13331 943.94258
|
|
1545.0000 -138.99672 -132.28122 6.71550 2.61760 -131.87876 941.27658
|
|
1550.0000 -137.24906 -130.92389 6.32517 2.66450 -131.17603 951.54112
|
|
1555.0000 -137.01953 -128.79660 8.22294 2.81482 -128.92356 1066.10624
|
|
1560.0000 -137.61016 -129.49817 8.11199 2.81717 -128.88847 1066.65743
|
|
1565.0000 -137.35359 -129.08912 8.26447 2.74673 -129.94393 1001.52627
|
|
1570.0000 -138.12103 -130.93895 7.18208 2.74288 -130.00152 978.29517
|
|
1575.0000 -137.24814 -129.92501 7.32313 2.76148 -129.72285 1018.68181
|
|
1580.0000 -136.79984 -129.59259 7.20724 2.83717 -128.58867 1073.74365
|
|
1585.0000 -139.97667 -132.49433 7.48234 2.70172 -130.61829 980.21573
|
|
1590.0000 -139.26901 -132.07951 7.18950 2.59355 -132.23904 916.14618
|
|
1595.0000 -137.67175 -131.74145 5.93030 2.58239 -132.40630 914.21334
|
|
1600.0000 -138.85592 -130.70919 8.14674 2.63009 -131.69162 945.39832
|
|
1605.0000 -138.70632 -131.43428 7.27204 2.69443 -130.72758 1017.11946
|
|
1610.0000 -137.53379 -130.76008 6.77371 2.67012 -131.09183 971.27773
|
|
1615.0000 -135.51258 -126.95907 8.55351 2.81729 -128.88655 1080.61564
|
|
1620.0000 -136.23073 -129.11087 7.11986 2.87924 -127.95831 1059.03416
|
|
1625.0000 -138.35603 -130.19937 8.15667 2.79291 -129.25199 1045.39039
|
|
1630.0000 -139.39295 -132.47823 6.91472 2.68927 -130.80480 988.30239
|
|
1635.0000 -137.40892 -129.99107 7.41785 2.65895 -131.25913 943.21550
|
|
1640.0000 -136.15025 -129.31450 6.83575 2.68927 -130.80487 961.80191
|
|
1645.0000 -137.33102 -129.88708 7.44393 2.71729 -130.38493 973.60793
|
|
1650.0000 -138.13637 -132.00015 6.13622 2.66905 -131.10787 949.04090
|
|
1655.0000 -136.70720 -130.33116 6.37604 2.74548 -129.96265 1012.88242
|
|
1660.0000 -137.06942 -127.47930 9.59012 2.79720 -129.18766 1040.67604
|
|
1665.0000 -137.90991 -130.97962 6.93029 2.82270 -128.80554 1112.79288
|
|
1670.0000 -136.52668 -129.19315 7.33353 2.73398 -130.13486 1004.09217
|
|
1675.0000 -139.08063 -129.68917 9.39146 2.78122 -129.42713 1051.98082
|
|
1680.0000 -136.57308 -127.96559 8.60750 2.78756 -129.33206 1027.50694
|
|
1685.0000 -136.29274 -127.11416 9.17858 2.82001 -128.84592 1078.25663
|
|
1690.0000 -135.00457 -127.99190 7.01267 2.90150 -127.62484 1116.26940
|
|
1695.0000 -136.75845 -129.26554 7.49291 2.84484 -128.47378 1082.78038
|
|
1700.0000 -138.59646 -130.68517 7.91129 2.73603 -130.10411 1017.76707
|
|
1705.0000 -139.50631 -130.70709 8.79922 2.73645 -130.09784 1039.10525
|
|
1710.0000 -139.52988 -131.54529 7.98459 2.61070 -131.98204 919.17036
|
|
1715.0000 -138.57519 -130.09509 8.48009 2.68523 -130.86543 974.01864
|
|
1720.0000 -137.95110 -130.73539 7.21571 2.64240 -131.50715 950.90399
|
|
1725.0000 -137.24890 -129.78429 7.46462 2.72786 -130.22666 1023.73644
|
|
1730.0000 -137.92042 -129.82034 8.10009 2.74002 -130.04439 1002.20918
|
|
1735.0000 -138.32928 -130.79079 7.53849 2.67712 -130.98683 950.15073
|
|
1740.0000 -137.83882 -130.30366 7.53516 2.71948 -130.35215 1027.06980
|
|
1745.0000 -136.18120 -129.31675 6.86445 2.70639 -130.54835 974.09251
|
|
1750.0000 -139.13471 -131.00995 8.12476 2.70881 -130.51197 974.41238
|
|
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) -6.52432 1.81497 -1.04314
|
|
force_rgl> df(natom) 0.68835 -0.32190 -2.01832
|
|
1755.0000 -138.09144 -129.17619 8.91526 2.72901 -130.20940 1003.36032
|
|
1760.0000 -136.98465 -128.27035 8.71430 2.78113 -129.42838 1067.39980
|
|
1765.0000 -136.33045 -127.79787 8.53259 2.86364 -128.19219 1118.57989
|
|
1770.0000 -135.93565 -128.09870 7.83694 2.87900 -127.96192 1135.42929
|
|
1775.0000 -134.00384 -124.85112 9.15272 2.99590 -126.21033 1198.53145
|
|
1780.0000 -134.23991 -124.68914 9.55077 3.02518 -125.77171 1232.18727
|
|
1785.0000 -136.28611 -129.15350 7.13261 3.00887 -126.01608 1196.19115
|
|
1790.0000 -135.83387 -127.33837 8.49551 2.84948 -128.40422 1046.44653
|
|
1795.0000 -135.41891 -125.99182 9.42710 2.94329 -126.99866 1155.43433
|
|
1800.0000 -135.00384 -125.56973 9.43411 3.04700 -125.44465 1222.31170
|
|
1805.0000 -134.62503 -125.66985 8.95518 3.00525 -126.07028 1187.95920
|
|
1810.0000 -136.31783 -128.40424 7.91358 2.88060 -127.93806 1101.50951
|
|
1815.0000 -135.21190 -127.11095 8.10094 2.89128 -127.77798 1127.88468
|
|
1820.0000 -137.03844 -127.92480 9.11364 2.88477 -127.87558 1124.88801
|
|
1825.0000 -136.00869 -127.64856 8.36013 2.90029 -127.64299 1126.60580
|
|
1830.0000 -136.17197 -126.70432 9.46765 2.93859 -127.06903 1166.29061
|
|
1835.0000 -132.86098 -124.73611 8.12487 3.02440 -125.78338 1202.29079
|
|
1840.0000 -136.14960 -127.09980 9.04981 3.01496 -125.92483 1190.80614
|
|
1845.0000 -136.15032 -127.55007 8.60025 2.95276 -126.85679 1170.53876
|
|
1850.0000 -134.66674 -126.86058 7.80616 2.90758 -127.53370 1069.54499
|
|
1855.0000 -134.35166 -126.82068 7.53098 2.99142 -126.27754 1160.59458
|
|
1860.0000 -133.75245 -125.62511 8.12735 3.07108 -125.08390 1188.86047
|
|
1865.0000 -136.31306 -126.12866 10.18440 3.03525 -125.62073 1204.38638
|
|
1870.0000 -134.09209 -125.27664 8.81545 2.97582 -126.51126 1195.34752
|
|
1875.0000 -136.33852 -125.91025 10.42827 3.04268 -125.50951 1256.35236
|
|
1880.0000 -136.34382 -127.53946 8.80435 2.99981 -126.15182 1250.02675
|
|
1885.0000 -136.17659 -128.04112 8.13547 2.89343 -127.74572 1140.15269
|
|
1890.0000 -135.48776 -127.15342 8.33434 2.91566 -127.41269 1116.34256
|
|
1895.0000 -134.97739 -126.84156 8.13582 2.86859 -128.11789 1085.39708
|
|
1900.0000 -136.54355 -127.20550 9.33805 2.94367 -126.99303 1148.46689
|
|
1905.0000 -135.96587 -128.14010 7.82577 2.90984 -127.49991 1140.56854
|
|
1910.0000 -140.01563 -130.38620 9.62943 2.80472 -129.07490 1059.58788
|
|
1915.0000 -135.85111 -128.97304 6.87807 2.84101 -128.53120 1109.79412
|
|
1920.0000 -136.87278 -128.63947 8.23331 2.78397 -129.38594 1051.27133
|
|
1925.0000 -137.31320 -127.93001 9.38319 2.88186 -127.91909 1115.14758
|
|
1930.0000 -137.26199 -126.36119 10.90080 2.94169 -127.02264 1146.74170
|
|
1935.0000 -135.71032 -127.32961 8.38071 3.01205 -125.96833 1214.57239
|
|
1940.0000 -138.20610 -129.57745 8.62865 2.85181 -128.36932 1088.83735
|
|
1945.0000 -138.00751 -128.67177 9.33574 2.76678 -129.64349 1034.57542
|
|
1950.0000 -139.29048 -130.60666 8.68382 2.76359 -129.69121 1045.93254
|
|
1955.0000 -136.60762 -127.69149 8.91614 2.71446 -130.42745 1009.47827
|
|
1960.0000 -137.39049 -129.63603 7.75446 2.81869 -128.86568 1088.51563
|
|
1965.0000 -137.45773 -129.03768 8.42005 2.78853 -129.31755 1057.20212
|
|
1970.0000 -136.09766 -127.31853 8.77913 2.81030 -128.99140 1065.00294
|
|
1975.0000 -136.48122 -129.36131 7.11991 2.82562 -128.76175 1104.48891
|
|
1980.0000 -136.33056 -127.73152 8.59904 2.85718 -128.28885 1072.66049
|
|
1985.0000 -134.19255 -127.01757 7.17498 2.93620 -127.10490 1165.36873
|
|
1990.0000 -136.96629 -127.48265 9.48363 2.92331 -127.29811 1115.70925
|
|
1995.0000 -134.30356 -126.50571 7.79785 2.99886 -126.16602 1198.44432
|
|
2000.0000 -135.45786 -128.14899 7.30886 2.93727 -127.08890 1189.58621
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 47.0684314 [s].
|
|
main_MD> Deallocating global variables
|