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_43.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 = 43 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: 43 4300
|
|
main_MD> Size of nv and nvoiz: 43 4300
|
|
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 = 43
|
|
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> 7.1269349021041775E-002 0.12259999562726760 -7.7934274448720212E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.32332945477650255 0.31952685144265103 0.33096939224278454 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8719722439997878E-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) 0.55643 0.00805 0.83697
|
|
force_rgl> df(natom) -2.16109 -2.10984 -2.70653
|
|
preparo> THERMALIZATION PROCESS AT 303.99613505379210
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -106.01600897287069 1.2188084413762919 -107.23481741424699 3.7064028887652924E-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= 404.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 404.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.51561 3.38087 2.46392
|
|
force_rgl> df(natom) 0.74063 0.28726 0.00946
|
|
5.0000 -106.90705 -104.98485 1.92220 1.74599 -105.42011 328.74066
|
|
10.0000 -107.60304 -105.56684 2.03620 1.73130 -105.60040 313.89599
|
|
15.0000 -107.17923 -104.98681 2.19242 1.75579 -105.29981 338.96238
|
|
20.0000 -106.53350 -104.42374 2.10976 1.78118 -104.98819 373.57856
|
|
25.0000 -106.64352 -104.48780 2.15573 1.82716 -104.42379 412.00758
|
|
30.0000 -106.74687 -104.40006 2.34682 1.81465 -104.57738 406.65715
|
|
35.0000 -106.08039 -104.18503 1.89536 1.84310 -104.22815 427.96589
|
|
40.0000 -107.07333 -104.99720 2.07614 1.78863 -104.89675 367.47780
|
|
45.0000 -107.06876 -104.53873 2.53003 1.78185 -104.97998 369.76074
|
|
50.0000 -106.77783 -104.77298 2.00485 1.80182 -104.73479 384.19953
|
|
55.0000 -106.48029 -104.28730 2.19299 1.81539 -104.56830 389.22651
|
|
60.0000 -106.94124 -105.02169 1.91955 1.82496 -104.45079 408.54102
|
|
65.0000 -106.86624 -104.88321 1.98303 1.79273 -104.84643 379.37486
|
|
70.0000 -106.65252 -104.08149 2.57104 1.82929 -104.39769 418.98998
|
|
75.0000 -106.13756 -103.76055 2.37701 1.88643 -103.69635 462.86543
|
|
80.0000 -106.42459 -103.52199 2.90260 1.86004 -104.02019 437.00588
|
|
85.0000 -106.56004 -104.00307 2.55697 1.89083 -103.64238 465.67560
|
|
90.0000 -106.61085 -104.64625 1.96460 1.83390 -104.34108 412.09055
|
|
95.0000 -106.30996 -104.12732 2.18263 1.81396 -104.58582 393.67174
|
|
100.0000 -107.20486 -105.18929 2.01557 1.80961 -104.63924 385.93849
|
|
105.0000 -106.83664 -104.89534 1.94130 1.77834 -105.02298 361.51685
|
|
110.0000 -106.55033 -104.52569 2.02464 1.81760 -104.54112 387.67109
|
|
115.0000 -106.44805 -104.32009 2.12797 1.82758 -104.41863 392.52630
|
|
120.0000 -106.21874 -103.78935 2.42939 1.83387 -104.34142 396.27092
|
|
125.0000 -106.37685 -103.82080 2.55605 1.87725 -103.80905 424.69697
|
|
130.0000 -106.36094 -104.24300 2.11795 1.85497 -104.08242 415.36863
|
|
135.0000 -107.10654 -104.85232 2.25422 1.81432 -104.58139 369.12270
|
|
140.0000 -106.42265 -104.79558 1.62708 1.78713 -104.91513 341.00310
|
|
145.0000 -106.46324 -104.31598 2.14726 1.82135 -104.49507 366.13177
|
|
150.0000 -105.66029 -103.58330 2.07699 1.89333 -103.61164 445.05956
|
|
155.0000 -106.56700 -104.25982 2.30718 1.87759 -103.80489 436.66556
|
|
160.0000 -106.63792 -103.63485 3.00307 1.83001 -104.38883 399.75460
|
|
165.0000 -106.93000 -104.64954 2.28046 1.85464 -104.08654 414.42312
|
|
170.0000 -106.78417 -104.54063 2.24354 1.81385 -104.58721 382.09141
|
|
175.0000 -107.01211 -104.79061 2.22149 1.81998 -104.51197 388.11010
|
|
180.0000 -106.92378 -105.44221 1.48157 1.77231 -105.09705 345.25625
|
|
185.0000 -106.64786 -104.68525 1.96261 1.77426 -105.07315 356.41314
|
|
190.0000 -106.95105 -105.06225 1.88879 1.78755 -104.90998 368.59687
|
|
195.0000 -106.90713 -104.61856 2.28857 1.80171 -104.73616 378.70050
|
|
200.0000 -106.79497 -104.90860 1.88637 1.80920 -104.64425 385.09432
|
|
205.0000 -106.84859 -104.39479 2.45380 1.81736 -104.54403 399.38618
|
|
210.0000 -106.61537 -104.39604 2.21933 1.83946 -104.27281 422.26241
|
|
215.0000 -106.46243 -104.14728 2.31514 1.83211 -104.36301 395.69441
|
|
220.0000 -106.66014 -104.92203 1.73812 1.80864 -104.65110 387.55846
|
|
225.0000 -106.95851 -105.14935 1.80915 1.76731 -105.15844 350.68533
|
|
230.0000 -106.88584 -103.97500 2.91084 1.80407 -104.70720 392.19034
|
|
235.0000 -106.02553 -103.28613 2.73940 1.92282 -103.24968 496.69920
|
|
240.0000 -106.39906 -103.92440 2.47467 1.88427 -103.72282 466.37059
|
|
245.0000 -106.44366 -103.65026 2.79340 1.88995 -103.65319 462.65789
|
|
250.0000 -106.50705 -104.23644 2.27061 1.88173 -103.75403 428.73883
|
|
MELTING PROCESS: loop number 2 T-loop= 504.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 504.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.36038 0.82785 0.57255
|
|
force_rgl> df(natom) -0.38272 -1.37698 -0.25161
|
|
255.0000 -105.71532 -102.94974 2.76558 1.90030 -103.52615 462.16881
|
|
260.0000 -105.74152 -102.48841 3.25311 1.99534 -102.35954 545.54100
|
|
265.0000 -105.82449 -102.94653 2.87796 1.98552 -102.48014 515.55396
|
|
270.0000 -105.77618 -102.94971 2.82647 1.95564 -102.84691 519.26209
|
|
275.0000 -105.83954 -102.82980 3.00974 1.95099 -102.90397 504.37693
|
|
280.0000 -104.95570 -102.25710 2.69860 1.97013 -102.66898 494.23089
|
|
285.0000 -105.31037 -102.44733 2.86304 1.95720 -102.82778 501.05387
|
|
290.0000 -105.68369 -102.55027 3.13341 1.98266 -102.51522 537.56521
|
|
295.0000 -105.60744 -102.90306 2.70438 1.93691 -103.07676 511.36909
|
|
300.0000 -105.96000 -103.65175 2.30825 1.91279 -103.37283 471.08050
|
|
305.0000 -106.35162 -103.94647 2.40515 1.89251 -103.62173 474.61197
|
|
310.0000 -106.42319 -103.77359 2.64959 1.88199 -103.75078 468.69755
|
|
315.0000 -105.95809 -102.85492 3.10316 1.93194 -103.13777 515.03140
|
|
320.0000 -105.87446 -103.10053 2.77393 1.92037 -103.27974 507.01788
|
|
325.0000 -105.93107 -103.17128 2.75979 1.96169 -102.77265 514.10273
|
|
330.0000 -105.62594 -102.85694 2.76900 1.93644 -103.08257 496.46857
|
|
335.0000 -106.78542 -104.11259 2.67283 1.93209 -103.13590 473.60479
|
|
340.0000 -105.93759 -103.45296 2.48463 1.87087 -103.88728 430.01597
|
|
345.0000 -106.64132 -104.24986 2.39146 1.87382 -103.85110 443.79302
|
|
350.0000 -106.09694 -103.68227 2.41467 1.87112 -103.88427 432.14302
|
|
355.0000 -106.08403 -103.10835 2.97568 1.90833 -103.42749 466.69944
|
|
360.0000 -105.96697 -102.95399 3.01297 1.93467 -103.10425 481.99064
|
|
365.0000 -105.50147 -102.45336 3.04810 1.95315 -102.87747 494.61941
|
|
370.0000 -105.64796 -102.43534 3.21262 2.00775 -102.20726 540.36822
|
|
375.0000 -105.37445 -102.32010 3.05435 2.00985 -102.18147 533.91782
|
|
380.0000 -106.07213 -102.76811 3.30402 1.96924 -102.68000 524.21799
|
|
385.0000 -106.38792 -103.28364 3.10429 1.94112 -103.02509 471.52660
|
|
390.0000 -105.64770 -103.58625 2.06144 1.93965 -103.04318 453.20243
|
|
395.0000 -105.34838 -102.75328 2.59510 1.91966 -103.28846 438.12021
|
|
400.0000 -105.26538 -103.11844 2.14694 1.95177 -102.89434 496.12554
|
|
405.0000 -106.50134 -103.76360 2.73774 1.90331 -103.48911 490.32727
|
|
410.0000 -106.26647 -103.42791 2.83856 1.90225 -103.50221 492.30822
|
|
415.0000 -106.02071 -103.27592 2.74479 1.92851 -103.17981 510.85974
|
|
420.0000 -105.87731 -103.67249 2.20482 1.89995 -103.53042 465.81419
|
|
425.0000 -105.87233 -103.31958 2.55275 1.90349 -103.48694 458.59624
|
|
430.0000 -105.22006 -102.55220 2.66785 1.97578 -102.59963 514.45581
|
|
435.0000 -105.83657 -102.75088 3.08569 1.93776 -103.06630 530.44974
|
|
440.0000 -105.63600 -102.08894 3.54706 1.96603 -102.71939 546.05725
|
|
445.0000 -105.23634 -102.78508 2.45125 1.95761 -102.82272 500.21768
|
|
450.0000 -105.65851 -103.26940 2.38911 1.93783 -103.06552 487.95178
|
|
455.0000 -105.67029 -103.04237 2.62792 1.95054 -102.90945 486.00914
|
|
460.0000 -106.04911 -103.09059 2.95852 1.94054 -103.03222 499.32490
|
|
465.0000 -105.55867 -102.63536 2.92331 1.94009 -103.03775 487.43519
|
|
470.0000 -105.84396 -102.42047 3.42349 1.98294 -102.51180 545.57622
|
|
475.0000 -106.52909 -103.58073 2.94836 1.94467 -102.98153 536.12236
|
|
480.0000 -105.27585 -102.84421 2.43164 1.92438 -103.23056 512.09422
|
|
485.0000 -106.18716 -102.79838 3.38878 1.96463 -102.73656 546.33494
|
|
490.0000 -105.51203 -102.91554 2.59649 1.93663 -103.08019 520.28357
|
|
495.0000 -106.15168 -102.97739 3.17429 1.95949 -102.79958 513.04830
|
|
500.0000 -106.13161 -103.57318 2.55843 1.93052 -103.15518 491.38891
|
|
MELTING PROCESS: loop number 3 T-loop= 604.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 604.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.36424 -1.92776 0.67047
|
|
force_rgl> df(natom) 1.01947 -0.12520 1.83570
|
|
505.0000 -104.74945 -102.06358 2.68586 1.94088 -103.02809 497.23893
|
|
510.0000 -105.32882 -102.88281 2.44600 1.99723 -102.33635 518.04582
|
|
515.0000 -105.47988 -101.89872 3.58116 1.97374 -102.62476 524.04664
|
|
520.0000 -104.52859 -101.53967 2.98893 2.06986 -101.44496 594.37510
|
|
525.0000 -105.02702 -101.16053 3.86649 2.06554 -101.49797 586.28021
|
|
530.0000 -105.09137 -101.33974 3.75163 2.09012 -101.19630 649.24329
|
|
535.0000 -105.03710 -101.17757 3.85953 2.10567 -101.00540 605.80679
|
|
540.0000 -104.85111 -100.89269 3.95842 2.12067 -100.82127 635.53498
|
|
545.0000 -104.52010 -100.99128 3.52882 2.09163 -101.17776 593.71693
|
|
550.0000 -103.90079 -100.47395 3.42684 2.13779 -100.61125 669.66974
|
|
555.0000 -103.89873 -99.81947 4.07926 2.18254 -100.06200 658.73994
|
|
560.0000 -103.77122 -100.62314 3.14808 2.14829 -100.48236 637.54664
|
|
565.0000 -104.22117 -99.89178 4.32938 2.12064 -100.82171 621.31059
|
|
570.0000 -103.49957 -99.71705 3.78252 2.21457 -99.66885 667.61825
|
|
575.0000 -105.00287 -101.38311 3.61976 2.16136 -100.32195 632.77948
|
|
580.0000 -104.56894 -100.90323 3.66571 2.08044 -101.31513 596.79113
|
|
585.0000 -104.87487 -101.01468 3.86018 2.10551 -101.00735 629.17667
|
|
590.0000 -104.93527 -101.32503 3.61023 2.07852 -101.33863 619.98537
|
|
595.0000 -104.89754 -100.97865 3.91889 2.09435 -101.14433 616.64015
|
|
600.0000 -104.68809 -100.95480 3.73329 2.10086 -101.06448 624.25694
|
|
605.0000 -106.05675 -102.04686 4.00990 2.08442 -101.26627 628.72639
|
|
610.0000 -106.17065 -102.80010 3.37055 1.99657 -102.34451 561.57335
|
|
615.0000 -104.98698 -102.57226 2.41473 1.96980 -102.67303 518.27175
|
|
620.0000 -104.87204 -101.63207 3.23997 2.05837 -101.58592 639.92669
|
|
625.0000 -105.30272 -101.62039 3.68233 2.03438 -101.88046 591.07559
|
|
630.0000 -104.69179 -101.94378 2.74801 2.05939 -101.57343 582.48497
|
|
635.0000 -104.84333 -101.14684 3.69649 2.06860 -101.46039 567.83062
|
|
640.0000 -105.24140 -101.78424 3.45716 2.06196 -101.54196 579.75074
|
|
645.0000 -105.03396 -101.79225 3.24171 2.03795 -101.83666 580.15347
|
|
650.0000 -103.80255 -100.23699 3.56556 2.11161 -100.93253 617.14352
|
|
655.0000 -103.75578 -99.64904 4.10674 2.21825 -99.62363 726.19896
|
|
660.0000 -104.09661 -100.84652 3.25009 2.18677 -100.00997 703.17619
|
|
665.0000 -104.22681 -100.49560 3.73121 2.12109 -100.81612 623.84995
|
|
670.0000 -104.95852 -101.71764 3.24088 2.07409 -101.39306 603.87683
|
|
675.0000 -105.36399 -101.29910 4.06489 2.08035 -101.31623 605.82215
|
|
680.0000 -104.01760 -100.10163 3.91597 2.15528 -100.39648 678.93600
|
|
685.0000 -104.66820 -100.49993 4.16827 2.17515 -100.15268 686.77394
|
|
690.0000 -104.29159 -101.14097 3.15063 2.08390 -101.27260 599.27428
|
|
695.0000 -105.02765 -101.17830 3.84935 2.08592 -101.24779 607.58383
|
|
700.0000 -103.80646 -100.16078 3.64568 2.09231 -101.16943 645.82593
|
|
705.0000 -103.68760 -100.42100 3.26660 2.14846 -100.48030 648.73626
|
|
710.0000 -104.78921 -101.67473 3.11448 2.09734 -101.10764 583.03473
|
|
715.0000 -103.43818 -100.07498 3.36320 2.13808 -100.60765 596.02496
|
|
720.0000 -104.38519 -100.76901 3.61618 2.12809 -100.73029 634.96660
|
|
725.0000 -104.79211 -101.18425 3.60786 2.09898 -101.08752 605.60286
|
|
730.0000 -104.99181 -101.80522 3.18659 2.04949 -101.69499 565.24066
|
|
735.0000 -105.00681 -101.38132 3.62549 2.07896 -101.33327 590.97791
|
|
740.0000 -104.54455 -100.60105 3.94350 2.10680 -100.99157 597.49964
|
|
745.0000 -104.35765 -100.39704 3.96061 2.10923 -100.96169 632.17606
|
|
750.0000 -105.23838 -101.17035 4.06803 2.13662 -100.62552 651.44773
|
|
MELTING PROCESS: loop number 4 T-loop= 704.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 704.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.06080 -0.14080 -0.81793
|
|
force_rgl> df(natom) -0.94732 -0.47901 -1.08835
|
|
755.0000 -103.79009 -100.38861 3.40148 2.10443 -101.02067 623.89891
|
|
760.0000 -103.14112 -98.76902 4.37210 2.20957 -99.73024 669.79915
|
|
765.0000 -103.18394 -99.55433 3.62961 2.28246 -98.83557 784.11439
|
|
770.0000 -103.39816 -98.96599 4.43218 2.26096 -99.09942 757.04815
|
|
775.0000 -103.40451 -98.64914 4.75536 2.27380 -98.94183 743.41489
|
|
780.0000 -103.44333 -99.34941 4.09392 2.26035 -99.10691 750.39239
|
|
785.0000 -103.05474 -98.21261 4.84213 2.24066 -99.34862 746.48748
|
|
790.0000 -102.13632 -98.14117 3.99515 2.34866 -98.02306 796.46931
|
|
795.0000 -103.15002 -98.24351 4.90651 2.35660 -97.92561 847.48275
|
|
800.0000 -103.66438 -99.02116 4.64322 2.28397 -98.81702 764.74150
|
|
805.0000 -103.85816 -100.34505 3.51311 2.21157 -99.70569 714.50088
|
|
810.0000 -103.51265 -99.69282 3.81983 2.18650 -100.01333 710.15987
|
|
815.0000 -102.10752 -98.05131 4.05620 2.26076 -99.10183 740.04657
|
|
820.0000 -103.32408 -98.94999 4.37409 2.28872 -98.75871 736.37064
|
|
825.0000 -103.56144 -99.15885 4.40259 2.28424 -98.81372 768.37216
|
|
830.0000 -103.40867 -99.65433 3.75434 2.17698 -100.13022 674.92695
|
|
835.0000 -103.15726 -97.91936 5.23790 2.29018 -98.74074 786.39959
|
|
840.0000 -103.28377 -99.20386 4.07991 2.25832 -99.13185 763.82503
|
|
845.0000 -102.99140 -99.00378 3.98762 2.29859 -98.63762 770.88436
|
|
850.0000 -102.56403 -98.60989 3.95413 2.29247 -98.71272 718.84280
|
|
855.0000 -102.27231 -97.90733 4.36497 2.33289 -98.21662 797.52950
|
|
860.0000 -101.94877 -97.73567 4.21310 2.41327 -97.22998 875.36341
|
|
865.0000 -102.82280 -98.79649 4.02632 2.31775 -98.40239 763.35041
|
|
870.0000 -102.52015 -98.42574 4.09441 2.30029 -98.61675 727.05007
|
|
875.0000 -103.82011 -99.95932 3.86079 2.27124 -98.97322 757.95048
|
|
880.0000 -104.59053 -100.88060 3.70993 2.20043 -99.84231 695.30013
|
|
885.0000 -103.98249 -100.40669 3.57580 2.11853 -100.84759 655.17335
|
|
890.0000 -103.89173 -99.59879 4.29294 2.16966 -100.22007 659.13950
|
|
895.0000 -103.36518 -99.24653 4.11865 2.23068 -99.47105 704.86654
|
|
900.0000 -103.10030 -99.32024 3.78006 2.29839 -98.64000 765.36147
|
|
905.0000 -103.87262 -99.59415 4.27847 2.17791 -100.11879 671.28219
|
|
910.0000 -104.62356 -100.93825 3.68531 2.15858 -100.35598 671.63019
|
|
915.0000 -103.95342 -100.67387 3.27955 2.10909 -100.96343 618.40493
|
|
920.0000 -102.89767 -98.78090 4.11677 2.18871 -99.98616 676.03974
|
|
925.0000 -104.53973 -100.69643 3.84330 2.18274 -100.05945 679.06538
|
|
930.0000 -102.99205 -99.08070 3.91134 2.14863 -100.47813 638.78060
|
|
935.0000 -104.12229 -100.65833 3.46396 2.17703 -100.12959 658.90657
|
|
940.0000 -104.55298 -101.07445 3.47853 2.12066 -100.82147 633.37410
|
|
945.0000 -105.18735 -101.35840 3.82895 2.09214 -101.17147 620.01719
|
|
950.0000 -103.81606 -100.16652 3.64954 2.17820 -100.11524 696.94324
|
|
955.0000 -102.83109 -99.13047 3.70062 2.21436 -99.67138 694.94082
|
|
960.0000 -104.51540 -101.35066 3.16474 2.19359 -99.92626 668.17738
|
|
965.0000 -104.23306 -101.02517 3.20789 2.12918 -100.71689 647.68809
|
|
970.0000 -102.76954 -99.62115 3.14838 2.19132 -99.95414 705.26390
|
|
975.0000 -104.02255 -99.74628 4.27627 2.20365 -99.80290 698.98027
|
|
980.0000 -103.37624 -100.09896 3.27728 2.19026 -99.96715 679.24237
|
|
985.0000 -103.46525 -99.89900 3.56625 2.21860 -99.61939 728.20349
|
|
990.0000 -103.09270 -99.02526 4.06745 2.23011 -99.47813 706.97726
|
|
995.0000 -103.11327 -99.14575 3.96752 2.25171 -99.21300 734.57648
|
|
1000.0000 -104.13925 -99.99096 4.14829 2.16040 -100.33367 648.90056
|
|
MELTING PROCESS: loop number 5 T-loop= 804.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 804.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.90203 -0.70776 0.63665
|
|
force_rgl> df(natom) -1.89399 -0.12036 1.43838
|
|
1005.0000 -103.06253 -98.03567 5.02686 2.26683 -99.02735 753.79516
|
|
1010.0000 -103.65433 -99.36195 4.29238 2.30273 -98.58678 769.86805
|
|
1015.0000 -104.09136 -99.91859 4.17277 2.22567 -99.53262 723.15912
|
|
1020.0000 -102.80182 -99.12428 3.67755 2.26555 -99.04306 757.03322
|
|
1025.0000 -103.46237 -98.81288 4.64949 2.25571 -99.16388 718.89584
|
|
1030.0000 -102.58376 -97.65708 4.92669 2.35036 -98.00218 834.67340
|
|
1035.0000 -102.66772 -98.22252 4.44519 2.37311 -97.72288 847.13903
|
|
1040.0000 -101.27479 -97.50108 3.77371 2.37692 -97.67610 835.41050
|
|
1045.0000 -101.64371 -96.96957 4.67413 2.37918 -97.64843 839.44645
|
|
1050.0000 -102.57248 -98.12049 4.45199 2.42878 -97.03969 867.84821
|
|
1055.0000 -103.00015 -98.94480 4.05535 2.29572 -98.67274 774.39688
|
|
1060.0000 -101.40543 -97.09534 4.31009 2.38993 -97.51651 841.73387
|
|
1065.0000 -101.94479 -97.10615 4.83864 2.46496 -96.59563 895.22634
|
|
1070.0000 -102.74821 -97.57500 5.17320 2.39490 -97.45546 863.33468
|
|
1075.0000 -102.20884 -97.77693 4.43191 2.37103 -97.74845 792.80021
|
|
1080.0000 -101.96016 -97.79118 4.16898 2.36874 -97.77652 851.00290
|
|
1085.0000 -102.10390 -96.14610 5.95780 2.44349 -96.85915 906.33588
|
|
1090.0000 -101.94195 -97.40576 4.53619 2.39383 -97.46868 836.14128
|
|
1095.0000 -102.64827 -99.44338 3.20489 2.27663 -98.90705 767.21529
|
|
1100.0000 -102.71910 -98.56559 4.15351 2.30732 -98.53044 772.38681
|
|
1105.0000 -101.94789 -97.06570 4.88219 2.36432 -97.83077 826.57548
|
|
1110.0000 -101.69184 -97.55188 4.13996 2.35083 -97.99638 827.30262
|
|
1115.0000 -103.57225 -98.99046 4.58179 2.32082 -98.36474 828.10374
|
|
1120.0000 -104.02586 -99.36027 4.66559 2.24024 -99.35380 743.08411
|
|
1125.0000 -102.59609 -99.13659 3.45950 2.27960 -98.87063 768.60246
|
|
1130.0000 -103.09224 -98.16853 4.92371 2.30604 -98.54612 753.08854
|
|
1135.0000 -101.99011 -97.76543 4.22468 2.37506 -97.69899 829.43192
|
|
1140.0000 -102.22852 -97.53645 4.69207 2.39916 -97.40315 873.66112
|
|
1145.0000 -102.78746 -98.32775 4.45971 2.31508 -98.43514 820.35190
|
|
1150.0000 -102.47785 -97.93699 4.54086 2.29771 -98.64843 806.08653
|
|
1155.0000 -102.06712 -97.60139 4.46574 2.33620 -98.17595 785.24768
|
|
1160.0000 -103.47663 -98.53468 4.94196 2.42381 -97.10060 882.40132
|
|
1165.0000 -102.38447 -97.68837 4.69610 2.32237 -98.34574 804.36567
|
|
1170.0000 -101.07186 -96.93791 4.13395 2.39319 -97.47652 853.32627
|
|
1175.0000 -102.20808 -97.85769 4.35040 2.37092 -97.74981 804.46926
|
|
1180.0000 -103.21012 -99.06765 4.14247 2.27924 -98.87511 750.71340
|
|
1185.0000 -103.85346 -99.76303 4.09043 2.20909 -99.73607 718.89913
|
|
1190.0000 -102.79898 -99.29987 3.49912 2.21819 -99.62444 750.25087
|
|
1195.0000 -103.75365 -98.85773 4.89593 2.32078 -98.36518 809.10209
|
|
1200.0000 -102.93843 -98.28141 4.65702 2.31354 -98.45405 802.45829
|
|
1205.0000 -103.35025 -97.62884 5.72141 2.35251 -97.97573 865.34270
|
|
1210.0000 -102.74121 -99.05523 3.68598 2.34458 -98.07307 807.96839
|
|
1215.0000 -104.03725 -99.35238 4.68487 2.28519 -98.80208 788.11382
|
|
1220.0000 -103.48261 -98.94808 4.53453 2.28666 -98.78398 795.36760
|
|
1225.0000 -103.00731 -99.31588 3.69144 2.26012 -99.10976 706.07587
|
|
1230.0000 -100.37850 -96.75008 3.62843 2.37263 -97.72879 824.93148
|
|
1235.0000 -102.94673 -97.34613 5.60059 2.43762 -96.93117 868.14795
|
|
1240.0000 -101.95920 -96.18074 5.77846 2.47135 -96.51712 872.83368
|
|
1245.0000 -102.43407 -97.76607 4.66801 2.44362 -96.85752 906.57202
|
|
1250.0000 -103.22745 -98.29754 4.92991 2.38360 -97.59413 830.91266
|
|
MELTING PROCESS: loop number 6 T-loop= 904.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 904.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.13502 0.76828 2.82168
|
|
force_rgl> df(natom) -2.20700 -0.35596 1.26759
|
|
1255.0000 -102.64179 -97.17392 5.46788 2.39784 -97.41943 861.92540
|
|
1260.0000 -103.01523 -96.88322 6.13201 2.39760 -97.42232 866.22136
|
|
1265.0000 -102.27240 -96.89959 5.37281 2.40243 -97.36305 890.07641
|
|
1270.0000 -102.36129 -97.49659 4.86470 2.41704 -97.18368 869.47851
|
|
1275.0000 -102.63263 -98.15262 4.48001 2.36181 -97.86166 840.79081
|
|
1280.0000 -103.63033 -99.71647 3.91387 2.22608 -99.52756 712.87437
|
|
1285.0000 -102.61818 -99.11465 3.50353 2.27042 -98.98328 782.58535
|
|
1290.0000 -101.59606 -97.29361 4.30245 2.34624 -98.05275 808.18312
|
|
1295.0000 -103.70211 -98.18259 5.51952 2.32623 -98.29831 773.52619
|
|
1300.0000 -100.87959 -97.34342 3.53617 2.38461 -97.58177 837.09217
|
|
1305.0000 -101.71214 -95.87529 5.83685 2.48529 -96.34607 938.28027
|
|
1310.0000 -99.68507 -94.48111 5.20395 2.58043 -95.17838 993.84221
|
|
1315.0000 -100.42179 -95.65882 4.76297 2.55722 -95.46319 982.81416
|
|
1320.0000 -101.56287 -96.11068 5.45219 2.48095 -96.39933 918.07819
|
|
1325.0000 -101.94447 -96.54386 5.40061 2.47813 -96.43388 933.83012
|
|
1330.0000 -101.80405 -98.06897 3.73509 2.38203 -97.61346 849.83064
|
|
1335.0000 -100.55060 -95.88921 4.66138 2.47499 -96.47245 911.08419
|
|
1340.0000 -102.07901 -96.72429 5.35472 2.44373 -96.85621 899.95111
|
|
1345.0000 -101.79835 -95.85819 5.94016 2.52375 -95.87405 946.70194
|
|
1350.0000 -101.60021 -95.85456 5.74565 2.49842 -96.18493 933.28056
|
|
1355.0000 -100.82769 -96.41995 4.40774 2.50379 -96.11898 928.81133
|
|
1360.0000 -100.79140 -96.19296 4.59844 2.56019 -95.42672 953.15021
|
|
1365.0000 -101.99387 -97.56185 4.43202 2.42588 -97.07525 846.27940
|
|
1370.0000 -101.44273 -96.97200 4.47073 2.40488 -97.33299 864.89413
|
|
1375.0000 -101.53848 -95.97749 5.56098 2.43468 -96.96725 849.05986
|
|
1380.0000 -102.64206 -98.06348 4.57858 2.41847 -97.16615 904.09601
|
|
1385.0000 -101.53019 -97.61951 3.91069 2.37655 -97.68067 829.70640
|
|
1390.0000 -103.39285 -98.89238 4.50048 2.29677 -98.65990 782.89581
|
|
1395.0000 -104.16046 -99.49426 4.66620 2.25719 -99.14566 772.57367
|
|
1400.0000 -103.03562 -97.77510 5.26051 2.30495 -98.55948 825.78967
|
|
1405.0000 -101.99003 -97.30557 4.68446 2.35209 -97.98094 835.71450
|
|
1410.0000 -101.77706 -96.50705 5.27001 2.39387 -97.46808 853.36675
|
|
1415.0000 -101.75982 -97.22806 4.53176 2.42968 -97.02865 888.47842
|
|
1420.0000 -100.51379 -95.76671 4.74709 2.45327 -96.73907 870.96421
|
|
1425.0000 -101.50782 -95.86334 5.64447 2.47603 -96.45967 909.18633
|
|
1430.0000 -100.40455 -94.82234 5.58222 2.61728 -94.72607 1034.85590
|
|
1435.0000 -100.98469 -95.45627 5.52842 2.56972 -95.30980 1001.56277
|
|
1440.0000 -100.66348 -94.97604 5.68744 2.62476 -94.63421 1019.50906
|
|
1445.0000 -100.74303 -94.80683 5.93620 2.58325 -95.14370 986.84517
|
|
1450.0000 -101.28609 -95.70612 5.57997 2.60313 -94.89972 993.77796
|
|
1455.0000 -101.56615 -96.20763 5.35852 2.55791 -95.45471 992.71043
|
|
1460.0000 -101.74468 -96.74643 4.99825 2.56738 -95.33844 977.19487
|
|
1465.0000 -102.82051 -98.11289 4.70762 2.37650 -97.68136 845.83372
|
|
1470.0000 -102.68936 -97.40201 5.28736 2.38379 -97.59182 861.12619
|
|
1475.0000 -100.94795 -96.33360 4.61435 2.44633 -96.82427 899.26275
|
|
1480.0000 -101.24656 -96.29097 4.95560 2.48052 -96.40454 921.44066
|
|
1485.0000 -100.61843 -95.10587 5.51255 2.51965 -95.92433 969.72541
|
|
1490.0000 -100.87749 -95.46191 5.41558 2.58670 -95.10135 1019.98350
|
|
1495.0000 -101.38266 -95.48667 5.89599 2.62037 -94.68806 1003.00419
|
|
1500.0000 -102.15794 -96.78270 5.37524 2.55583 -95.48030 989.57082
|
|
MELTING PROCESS: loop number 7 T-loop= 1004.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1004.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.30641 0.53468 1.01678
|
|
force_rgl> df(natom) 2.77852 -0.15569 -3.91652
|
|
1505.0000 -101.82911 -97.33837 4.49074 2.41551 -97.20257 912.12497
|
|
1510.0000 -103.34205 -99.20694 4.13511 2.35203 -97.98168 819.34182
|
|
1515.0000 -103.08049 -98.67860 4.40189 2.30339 -98.57862 797.46669
|
|
1520.0000 -102.08940 -97.84547 4.24393 2.32763 -98.28118 828.93443
|
|
1525.0000 -102.72457 -97.33978 5.38479 2.39491 -97.45540 880.08262
|
|
1530.0000 -101.61844 -96.14160 5.47684 2.41157 -97.25082 883.26599
|
|
1535.0000 -100.30082 -93.85467 6.44616 2.61751 -94.72324 985.13846
|
|
1540.0000 -98.68209 -92.98032 5.70177 2.73677 -93.25950 1105.97682
|
|
1545.0000 -99.65042 -93.86490 5.78552 2.77302 -92.81457 1128.47771
|
|
1550.0000 -100.05782 -94.46776 5.59006 2.70502 -93.64912 1082.99852
|
|
1555.0000 -100.27422 -93.25406 7.02016 2.60483 -94.87888 1029.59850
|
|
1560.0000 -100.43043 -94.89832 5.53211 2.66551 -94.13402 1063.42603
|
|
1565.0000 -100.65005 -94.87953 5.77052 2.58050 -95.17746 1005.89618
|
|
1570.0000 -101.56252 -95.94746 5.61506 2.49492 -96.22783 913.59078
|
|
1575.0000 -100.05169 -93.91551 6.13618 2.57860 -95.20075 990.34986
|
|
1580.0000 -99.25774 -94.27210 4.98564 2.68388 -93.90864 1082.81242
|
|
1585.0000 -100.50392 -94.90872 5.59520 2.57219 -95.27945 970.81142
|
|
1590.0000 -101.86998 -95.10933 6.76065 2.61827 -94.71384 1063.30826
|
|
1595.0000 -98.72634 -93.62283 5.10351 2.60597 -94.86483 970.49428
|
|
1600.0000 -100.34426 -95.31533 5.02893 2.65635 -94.24655 1054.70543
|
|
1605.0000 -101.21480 -94.42452 6.79028 2.63715 -94.48221 1023.55936
|
|
1610.0000 -98.45246 -93.44037 5.01209 2.62199 -94.66823 1011.91716
|
|
1615.0000 -100.83560 -93.65393 7.18167 2.70087 -93.70006 1081.01466
|
|
1620.0000 -100.01351 -94.52770 5.48580 2.68716 -93.86831 1134.40757
|
|
1625.0000 -99.82078 -94.30950 5.51128 2.65694 -94.23926 993.73311
|
|
1630.0000 -99.66722 -94.18970 5.47752 2.69274 -93.79981 1058.39544
|
|
1635.0000 -99.38008 -94.30449 5.07560 2.69318 -93.79441 1072.05829
|
|
1640.0000 -100.47513 -94.81753 5.65759 2.59814 -94.96096 1002.03862
|
|
1645.0000 -99.00739 -93.96883 5.03856 2.57552 -95.23857 953.99736
|
|
1650.0000 -98.93494 -92.97201 5.96293 2.75314 -93.05850 1167.09644
|
|
1655.0000 -98.95422 -93.54010 5.41412 2.77072 -92.84280 1183.22781
|
|
1660.0000 -98.93853 -92.99913 5.93941 2.78572 -92.65869 1155.66077
|
|
1665.0000 -100.77701 -94.87331 5.90371 2.63483 -94.51061 1011.03150
|
|
1670.0000 -102.19647 -95.81174 6.38473 2.54912 -95.56265 1049.33746
|
|
1675.0000 -100.78966 -96.61196 4.17769 2.51135 -96.02625 945.48968
|
|
1680.0000 -101.92768 -96.38467 5.54300 2.48030 -96.40726 912.30603
|
|
1685.0000 -101.13006 -96.07874 5.05132 2.50355 -96.12196 961.36006
|
|
1690.0000 -101.58522 -95.61440 5.97082 2.50626 -96.08870 916.15148
|
|
1695.0000 -99.30295 -94.44960 4.85335 2.61570 -94.74541 999.33498
|
|
1700.0000 -100.77081 -94.50047 6.27035 2.68834 -93.85383 1088.59492
|
|
1705.0000 -100.33920 -94.42205 5.91715 2.59787 -94.96428 1051.56235
|
|
1710.0000 -99.22246 -93.92939 5.29307 2.65689 -94.23993 1052.73780
|
|
1715.0000 -97.83372 -91.28852 6.54519 2.74730 -93.13021 1113.25238
|
|
1720.0000 -98.52780 -92.13262 6.39518 2.79283 -92.57141 1139.36559
|
|
1725.0000 -99.73333 -94.21678 5.51656 2.72342 -93.42329 1105.67863
|
|
1730.0000 -99.41155 -93.24654 6.16501 2.66088 -94.19093 1019.08473
|
|
1735.0000 -99.03706 -93.46860 5.56846 2.70264 -93.67830 1053.90732
|
|
1740.0000 -101.39133 -95.36187 6.02946 2.59662 -94.97955 1037.18550
|
|
1745.0000 -102.35328 -96.67038 5.68291 2.49072 -96.27943 915.63413
|
|
1750.0000 -101.23374 -97.14915 4.08459 2.51125 -96.02743 956.53827
|
|
MELTING PROCESS: loop number 8 T-loop= 1104.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1104.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.29082 -1.81834 -0.35503
|
|
force_rgl> df(natom) -1.21467 -1.73008 -0.45012
|
|
1755.0000 -100.04181 -94.57880 5.46301 2.57875 -95.19890 1002.02634
|
|
1760.0000 -100.37430 -92.92806 7.44624 2.74170 -93.19890 1167.49244
|
|
1765.0000 -101.08084 -94.70758 6.37325 2.64174 -94.42587 1069.56236
|
|
1770.0000 -99.50428 -93.26550 6.23878 2.68129 -93.94039 1113.14624
|
|
1775.0000 -100.06540 -94.03303 6.03237 2.68024 -93.95326 1123.35656
|
|
1780.0000 -100.94895 -95.53206 5.41689 2.65679 -94.24107 1050.56736
|
|
1785.0000 -101.89171 -96.47261 5.41910 2.55462 -95.49514 1021.24196
|
|
1790.0000 -100.65367 -94.86526 5.78841 2.54432 -95.62156 982.19021
|
|
1795.0000 -99.84967 -94.27900 5.57066 2.59416 -95.00976 964.49579
|
|
1800.0000 -98.19302 -92.27413 5.91889 2.76599 -92.90074 1154.36608
|
|
1805.0000 -98.40816 -92.36848 6.03968 2.82808 -92.13869 1214.91286
|
|
1810.0000 -99.22122 -92.89699 6.32423 2.86182 -91.72465 1195.75733
|
|
1815.0000 -99.25462 -92.77782 6.47680 2.78763 -92.63517 1178.03036
|
|
1820.0000 -99.75512 -93.12741 6.62772 2.77334 -92.81063 1171.11015
|
|
1825.0000 -99.11065 -94.13858 4.97207 2.69447 -93.77867 1032.70974
|
|
1830.0000 -100.21800 -94.74186 5.47613 2.64184 -94.42458 1020.99956
|
|
1835.0000 -100.06422 -95.35735 4.70687 2.57174 -95.28503 993.36979
|
|
1840.0000 -100.32364 -94.28210 6.04154 2.68584 -93.88456 1020.69549
|
|
1845.0000 -101.44381 -94.19844 7.24537 2.66437 -94.14802 1080.21949
|
|
1850.0000 -100.40478 -92.39689 8.00789 2.72378 -93.41890 1107.70156
|
|
1855.0000 -99.18475 -91.87839 7.30636 2.77370 -92.80614 1150.84046
|
|
1860.0000 -99.58268 -91.51896 8.06372 2.78195 -92.70485 1155.10905
|
|
1865.0000 -100.33356 -93.73494 6.59862 2.76668 -92.89232 1117.65633
|
|
1870.0000 -99.74592 -93.56100 6.18492 2.68668 -93.87425 1104.78477
|
|
1875.0000 -100.41761 -94.52886 5.88875 2.68903 -93.84543 1044.28653
|
|
1880.0000 -100.40532 -94.22868 6.17665 2.65863 -94.21847 1024.83444
|
|
1885.0000 -100.45958 -94.82422 5.63536 2.70742 -93.61972 1132.34905
|
|
1890.0000 -101.33206 -96.02362 5.30844 2.58186 -95.16080 1014.50122
|
|
1895.0000 -99.43820 -92.78612 6.65208 2.66745 -94.11026 1088.90797
|
|
1900.0000 -100.97230 -94.96959 6.00271 2.62701 -94.60657 1032.14302
|
|
1905.0000 -99.69080 -93.85368 5.83712 2.62393 -94.64441 1066.60485
|
|
1910.0000 -101.16370 -94.76481 6.39889 2.67061 -94.07144 1115.38744
|
|
1915.0000 -100.11864 -94.21726 5.90138 2.61919 -94.70263 1065.98681
|
|
1920.0000 -100.16796 -92.94034 7.22762 2.71042 -93.58289 1060.60935
|
|
1925.0000 -100.42728 -93.00546 7.42182 2.75287 -93.06178 1175.29282
|
|
1930.0000 -100.99757 -94.73433 6.26324 2.69880 -93.72550 1096.30640
|
|
1935.0000 -99.50422 -94.44260 5.06162 2.62594 -94.61973 996.70281
|
|
1940.0000 -101.46635 -95.22907 6.23728 2.60198 -94.91378 967.12330
|
|
1945.0000 -99.59707 -92.81528 6.78179 2.61265 -94.78290 1014.40448
|
|
1950.0000 -98.32242 -93.33358 4.98884 2.71489 -93.52795 1071.40709
|
|
1955.0000 -97.21637 -90.25124 6.96514 2.85973 -91.75023 1150.58412
|
|
1960.0000 -99.35512 -92.92845 6.42668 2.89503 -91.31695 1209.45119
|
|
1965.0000 -101.17471 -95.17077 6.00395 2.70975 -93.59103 1120.34825
|
|
1970.0000 -100.66845 -94.81647 5.85198 2.55013 -95.55017 969.85002
|
|
1975.0000 -99.16850 -93.27719 5.89131 2.70508 -93.64839 1079.39849
|
|
1980.0000 -98.93552 -92.83953 6.09599 2.67258 -94.04728 1045.97198
|
|
1985.0000 -99.02807 -92.36961 6.65845 2.73710 -93.25538 1120.23198
|
|
1990.0000 -99.99139 -94.33249 5.65890 2.77959 -92.73392 1141.50160
|
|
1995.0000 -101.52201 -94.86903 6.65299 2.62645 -94.61343 1043.95308
|
|
2000.0000 -99.15488 -94.00211 5.15278 2.65826 -94.22302 1060.63475
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 48.1020233 [s].
|
|
main_MD> Deallocating global variables
|