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_46.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 = 46 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: 46 4600
|
|
main_MD> Size of nv and nvoiz: 46 4600
|
|
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 = 46
|
|
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> 0.10215141476717897 0.11140495933648099 -5.1026963842696019E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.31752845725746676 0.32633075246205595 0.33678144022202477 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9621664546340153E-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) -1.26392 -1.74747 -0.72325
|
|
force_rgl> df(natom) 0.69771 -0.57579 0.73180
|
|
preparo> THERMALIZATION PROCESS AT 333.86691518140020
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -114.00839056048966 1.5211467197718640 -115.52953728026152 3.6681409575789009E-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= 434.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 434.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.16040 0.33904 -1.61765
|
|
force_rgl> df(natom) -1.60483 -0.45220 0.40943
|
|
5.0000 -115.03470 -112.76230 2.27241 1.73933 -113.37001 341.27554
|
|
10.0000 -115.09790 -112.55978 2.53813 1.77750 -112.88002 374.17497
|
|
15.0000 -115.30176 -112.68118 2.62058 1.81864 -112.35192 418.32953
|
|
20.0000 -114.89407 -112.67021 2.22386 1.78867 -112.73669 392.93966
|
|
25.0000 -114.89753 -112.54836 2.34916 1.80600 -112.51414 399.23816
|
|
30.0000 -114.41502 -111.97707 2.43795 1.82131 -112.31759 411.88635
|
|
35.0000 -114.42076 -111.89497 2.52579 1.85141 -111.93114 437.72715
|
|
40.0000 -114.28582 -111.63272 2.65310 1.86344 -111.77669 432.37270
|
|
45.0000 -114.74605 -111.79609 2.94996 1.85483 -111.88722 443.58439
|
|
50.0000 -114.46736 -111.96004 2.50733 1.85495 -111.88576 445.73867
|
|
55.0000 -114.46119 -111.80571 2.65548 1.85889 -111.83519 452.36097
|
|
60.0000 -113.72237 -111.22284 2.49952 1.86865 -111.70982 468.34621
|
|
65.0000 -114.50798 -112.36710 2.14088 1.83992 -112.07867 433.36335
|
|
70.0000 -114.11366 -111.73248 2.38118 1.87477 -111.63121 446.08348
|
|
75.0000 -114.70214 -112.35578 2.34635 1.83247 -112.17433 422.41972
|
|
80.0000 -114.75726 -112.55462 2.20264 1.78291 -112.81063 376.48303
|
|
85.0000 -115.15384 -112.40745 2.74638 1.79373 -112.67172 378.55249
|
|
90.0000 -114.77743 -112.20481 2.57262 1.80693 -112.50219 402.04456
|
|
95.0000 -114.71640 -111.88519 2.83121 1.85243 -111.91805 442.04615
|
|
100.0000 -114.73990 -112.60501 2.13489 1.83872 -112.09407 426.62959
|
|
105.0000 -114.46944 -112.00350 2.46593 1.83002 -112.20572 424.28573
|
|
110.0000 -114.52851 -111.60945 2.91906 1.83669 -112.12015 441.11396
|
|
115.0000 -114.52290 -111.73478 2.78812 1.85823 -111.84366 449.50504
|
|
120.0000 -115.01961 -112.51804 2.50157 1.83099 -112.19332 425.14657
|
|
125.0000 -115.12848 -112.18253 2.94595 1.81776 -112.36316 406.67831
|
|
130.0000 -115.04702 -111.29801 3.74901 1.83114 -112.19138 414.29693
|
|
135.0000 -114.63100 -111.98799 2.64301 1.88621 -111.48439 478.33851
|
|
140.0000 -114.55212 -112.36266 2.18946 1.82294 -112.29665 408.82353
|
|
145.0000 -114.93627 -112.48997 2.44630 1.83307 -112.16664 420.37461
|
|
150.0000 -114.80329 -112.34452 2.45877 1.81719 -112.37051 412.62160
|
|
155.0000 -114.68410 -112.37584 2.30826 1.82121 -112.31885 413.68680
|
|
160.0000 -114.88083 -112.07197 2.80886 1.83273 -112.17103 427.38135
|
|
165.0000 -114.46448 -111.47731 2.98717 1.86919 -111.70284 473.56643
|
|
170.0000 -114.70382 -111.90158 2.80224 1.85302 -111.91051 447.07488
|
|
175.0000 -114.86752 -111.95670 2.91082 1.87258 -111.65933 458.38073
|
|
180.0000 -114.56877 -111.73930 2.82948 1.87001 -111.69231 460.24766
|
|
185.0000 -114.66763 -111.81251 2.85512 1.88685 -111.47624 476.45418
|
|
190.0000 -114.45770 -111.75694 2.70076 1.87455 -111.63413 462.40166
|
|
195.0000 -114.99492 -112.20037 2.79455 1.87494 -111.62905 467.19454
|
|
200.0000 -114.98913 -112.08024 2.90889 1.83324 -112.16439 423.73526
|
|
205.0000 -114.76439 -111.79680 2.96760 1.83711 -112.11477 435.04463
|
|
210.0000 -114.35005 -110.92670 3.42335 1.86076 -111.81115 455.03384
|
|
215.0000 -113.91388 -110.80891 3.10497 1.92820 -110.94538 517.18566
|
|
220.0000 -114.05846 -111.19253 2.86593 1.92364 -111.00388 511.53592
|
|
225.0000 -114.66634 -112.12215 2.54420 1.87362 -111.64601 464.43595
|
|
230.0000 -115.11461 -112.17523 2.93938 1.80829 -112.48472 416.54548
|
|
235.0000 -113.84120 -111.25377 2.58743 1.85823 -111.84362 449.04338
|
|
240.0000 -114.60077 -111.65304 2.94773 1.88065 -111.55581 466.63416
|
|
245.0000 -114.54764 -111.52053 3.02711 1.90136 -111.28985 493.81400
|
|
250.0000 -114.43327 -111.94781 2.48545 1.87161 -111.67179 455.33688
|
|
MELTING PROCESS: loop number 2 T-loop= 534.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 534.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.43736 1.27973 -0.38023
|
|
force_rgl> df(natom) 2.84088 2.18393 -0.08087
|
|
255.0000 -113.60824 -110.09024 3.51800 1.94800 -110.69117 520.50911
|
|
260.0000 -113.86764 -110.31657 3.55107 1.99519 -110.08524 573.39453
|
|
265.0000 -113.63934 -110.05932 3.58002 1.96567 -110.46421 531.10268
|
|
270.0000 -113.13342 -109.37249 3.76093 2.01337 -109.85190 565.83377
|
|
275.0000 -112.54596 -109.55220 2.99376 2.02078 -109.75676 564.55666
|
|
280.0000 -113.20649 -109.40098 3.80551 2.00590 -109.94777 534.01146
|
|
285.0000 -113.21947 -109.99672 3.22274 2.03065 -109.63007 565.04731
|
|
290.0000 -113.43526 -110.57894 2.85632 1.96825 -110.43116 496.52368
|
|
295.0000 -113.38106 -110.26351 3.11755 1.98811 -110.17613 539.15543
|
|
300.0000 -113.11520 -109.79085 3.32434 1.98918 -110.16251 516.46678
|
|
305.0000 -113.00466 -110.80930 2.19536 1.98964 -110.15660 540.66151
|
|
310.0000 -113.50169 -110.06294 3.43875 1.97190 -110.38435 510.53762
|
|
315.0000 -113.52943 -110.20361 3.32583 1.97814 -110.30423 518.05153
|
|
320.0000 -114.38713 -110.89514 3.49199 1.96614 -110.45827 511.17135
|
|
325.0000 -113.26305 -109.94390 3.31914 1.98437 -110.22416 537.09946
|
|
330.0000 -112.92881 -109.99711 2.93170 1.99695 -110.06270 525.43478
|
|
335.0000 -111.75887 -108.75318 3.00569 2.02794 -109.66483 543.97078
|
|
340.0000 -112.29488 -108.69602 3.59886 2.10053 -108.73297 587.57126
|
|
345.0000 -113.48275 -109.48875 3.99400 2.08660 -108.91176 583.44646
|
|
350.0000 -113.27744 -109.95321 3.32423 2.03224 -109.60958 552.59762
|
|
355.0000 -112.86204 -109.84672 3.01531 2.03308 -109.59888 531.49124
|
|
360.0000 -113.39870 -110.61783 2.78086 1.97365 -110.36177 494.27010
|
|
365.0000 -113.65312 -110.45308 3.20004 1.97147 -110.38978 492.47038
|
|
370.0000 -113.54070 -110.65914 2.88155 1.95074 -110.65592 534.87513
|
|
375.0000 -113.64940 -110.62234 3.02706 1.94295 -110.75601 533.07371
|
|
380.0000 -113.75803 -110.63684 3.12119 2.01271 -109.86038 594.90684
|
|
385.0000 -113.82812 -111.34996 2.47816 1.91692 -111.09018 501.03634
|
|
390.0000 -113.43560 -110.19908 3.23652 1.96559 -110.46533 557.35684
|
|
395.0000 -113.31886 -109.99966 3.31920 2.01719 -109.80291 575.35531
|
|
400.0000 -113.70055 -111.07987 2.62069 1.94666 -110.70832 508.44521
|
|
405.0000 -113.78334 -110.83749 2.94585 1.94417 -110.74034 509.93868
|
|
410.0000 -113.53852 -110.88369 2.65483 1.91501 -111.11468 487.13457
|
|
415.0000 -113.43024 -110.49315 2.93709 1.95532 -110.59713 516.26954
|
|
420.0000 -113.10396 -109.98609 3.11787 1.97302 -110.36988 530.36636
|
|
425.0000 -113.67929 -109.55971 4.11957 2.01369 -109.84784 572.16273
|
|
430.0000 -113.10336 -109.66224 3.44112 2.05365 -109.33477 602.68010
|
|
435.0000 -113.32121 -110.51257 2.80863 2.01789 -109.79385 567.99785
|
|
440.0000 -113.14629 -110.39053 2.75576 1.93773 -110.82294 492.49684
|
|
445.0000 -113.95010 -109.99252 3.95758 2.00151 -110.00411 544.43070
|
|
450.0000 -113.38734 -109.79551 3.59183 1.98155 -110.26035 532.83451
|
|
455.0000 -112.12863 -108.91533 3.21329 2.05370 -109.33412 588.59030
|
|
460.0000 -112.60981 -109.73614 2.87367 2.06907 -109.13683 575.39426
|
|
465.0000 -113.00865 -110.01617 2.99248 2.00472 -109.96297 512.18875
|
|
470.0000 -113.53520 -110.98050 2.55470 1.96900 -110.42149 477.74365
|
|
475.0000 -112.82286 -110.02425 2.79861 1.96074 -110.52759 490.14752
|
|
480.0000 -112.68322 -109.51506 3.16816 2.02604 -109.68926 532.54094
|
|
485.0000 -112.68620 -109.23245 3.45376 2.04665 -109.42462 559.06186
|
|
490.0000 -113.13252 -110.32711 2.80541 2.03119 -109.62314 549.37265
|
|
495.0000 -113.93455 -110.19827 3.73628 1.94422 -110.73965 494.52066
|
|
500.0000 -113.73433 -110.06873 3.66561 1.97069 -110.39980 503.66314
|
|
MELTING PROCESS: loop number 3 T-loop= 634.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 634.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.99288 -2.44942 1.85323
|
|
force_rgl> df(natom) -0.96372 -0.66525 0.90359
|
|
505.0000 -112.34930 -108.77968 3.56962 2.04261 -109.47652 567.07328
|
|
510.0000 -111.53632 -107.87137 3.66494 2.15738 -108.00301 653.93310
|
|
515.0000 -112.83377 -108.62495 4.20882 2.14210 -108.19919 628.11483
|
|
520.0000 -111.25519 -107.24981 4.00537 2.14035 -108.22171 640.92455
|
|
525.0000 -112.24150 -108.40578 3.83573 2.16556 -107.89806 656.38016
|
|
530.0000 -111.87113 -108.21336 3.65777 2.12855 -108.37312 607.69770
|
|
535.0000 -111.65147 -107.39437 4.25710 2.19277 -107.54872 654.12494
|
|
540.0000 -112.32196 -108.59528 3.72668 2.16360 -107.92316 630.36727
|
|
545.0000 -112.66415 -109.04291 3.62123 2.08557 -108.92491 622.48374
|
|
550.0000 -111.66620 -107.92591 3.74029 2.08092 -108.98468 603.52231
|
|
555.0000 -111.23977 -107.07300 4.16677 2.18412 -107.65979 652.66044
|
|
560.0000 -112.12001 -107.79738 4.32262 2.17727 -107.74775 698.40900
|
|
565.0000 -111.67362 -107.00651 4.66711 2.16389 -107.91945 632.42916
|
|
570.0000 -111.22700 -107.22693 4.00008 2.18689 -107.62415 677.90344
|
|
575.0000 -111.93626 -108.64496 3.29129 2.15882 -107.98458 661.55971
|
|
580.0000 -113.11551 -109.87135 3.24416 2.07748 -109.02879 574.18275
|
|
585.0000 -112.64125 -109.15103 3.49022 2.03170 -109.61655 552.46309
|
|
590.0000 -113.17195 -109.53592 3.63603 2.06472 -109.19267 593.91728
|
|
595.0000 -112.76051 -109.16759 3.59291 2.08818 -108.89144 623.55472
|
|
600.0000 -112.28712 -108.93125 3.35587 2.08044 -108.99081 602.95071
|
|
605.0000 -111.69278 -108.12284 3.56994 2.13827 -108.24845 647.76673
|
|
610.0000 -111.16640 -107.48691 3.67949 2.15548 -108.02741 632.82879
|
|
615.0000 -111.03005 -107.02148 4.00857 2.20133 -107.43880 691.39214
|
|
620.0000 -111.81303 -107.41406 4.39897 2.20502 -107.39148 680.48574
|
|
625.0000 -111.04061 -106.21690 4.82372 2.24466 -106.88255 714.01640
|
|
630.0000 -111.02231 -107.34014 3.68217 2.24341 -106.89852 731.18445
|
|
635.0000 -112.75632 -108.64505 4.11127 2.15625 -108.01752 666.75408
|
|
640.0000 -111.93963 -108.35403 3.58560 2.14094 -108.21416 629.72832
|
|
645.0000 -112.11927 -107.68286 4.43641 2.16522 -107.90238 655.38565
|
|
650.0000 -112.14573 -106.98839 5.15734 2.22378 -107.15053 705.67222
|
|
655.0000 -111.89766 -107.99859 3.89907 2.17071 -107.83196 675.21506
|
|
660.0000 -112.64370 -108.88118 3.76252 2.10924 -108.62105 625.67737
|
|
665.0000 -112.79520 -109.90998 2.88521 2.05697 -109.29212 555.53740
|
|
670.0000 -112.72073 -109.35522 3.36552 2.01759 -109.79775 542.00904
|
|
675.0000 -112.64935 -108.93066 3.71869 2.07027 -109.12135 599.78142
|
|
680.0000 -112.42370 -109.22081 3.20289 2.05816 -109.27686 586.78212
|
|
685.0000 -112.55409 -109.49568 3.05841 2.12129 -108.46643 623.78296
|
|
690.0000 -112.23843 -108.52051 3.71792 2.08230 -108.96700 578.65991
|
|
695.0000 -112.10795 -108.83818 3.26977 2.09088 -108.85677 590.99459
|
|
700.0000 -111.87295 -109.17000 2.70295 2.09573 -108.79447 601.62952
|
|
705.0000 -111.88668 -108.00496 3.88172 2.17654 -107.75710 668.22746
|
|
710.0000 -111.42514 -107.73881 3.68632 2.15801 -107.99490 641.66116
|
|
715.0000 -111.47917 -107.49397 3.98520 2.17762 -107.74321 637.44340
|
|
720.0000 -112.19152 -108.35926 3.83226 2.19313 -107.54410 673.29959
|
|
725.0000 -112.83722 -109.19191 3.64531 2.05598 -109.30489 584.79046
|
|
730.0000 -112.27732 -108.94917 3.32815 2.08690 -108.90795 609.03763
|
|
735.0000 -112.00760 -108.66179 3.34582 2.08040 -108.99137 594.88254
|
|
740.0000 -112.34048 -108.81978 3.52070 2.10743 -108.64432 603.28778
|
|
745.0000 -112.28807 -108.24535 4.04272 2.13293 -108.31693 599.19737
|
|
750.0000 -111.97284 -108.51328 3.45956 2.16457 -107.91079 645.87986
|
|
MELTING PROCESS: loop number 4 T-loop= 734.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 734.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.70565 -0.29091 -0.77060
|
|
force_rgl> df(natom) 0.23341 -2.65659 -0.60604
|
|
755.0000 -111.86926 -107.40074 4.46852 2.17608 -107.76293 638.60101
|
|
760.0000 -110.98881 -106.59954 4.38927 2.25345 -106.76969 724.07926
|
|
765.0000 -111.53820 -108.04428 3.49392 2.22443 -107.14221 719.28616
|
|
770.0000 -110.27001 -105.61568 4.65433 2.28423 -106.37457 749.31634
|
|
775.0000 -110.36414 -105.91455 4.44959 2.35199 -105.50460 771.46596
|
|
780.0000 -110.86252 -105.50732 5.35519 2.35145 -105.51151 811.62178
|
|
785.0000 -110.28762 -105.20230 5.08531 2.36072 -105.39249 778.77510
|
|
790.0000 -109.72389 -105.99110 3.73279 2.39261 -104.98316 812.34326
|
|
795.0000 -109.49069 -105.08232 4.40837 2.34500 -105.59432 807.17404
|
|
800.0000 -110.76157 -106.57480 4.18677 2.29465 -106.24071 725.43344
|
|
805.0000 -110.52915 -106.10467 4.42449 2.24529 -106.87449 718.53043
|
|
810.0000 -111.27115 -107.10836 4.16279 2.25909 -106.69722 719.92248
|
|
815.0000 -111.44346 -107.39338 4.05009 2.20430 -107.40074 696.58075
|
|
820.0000 -111.26076 -107.17142 4.08934 2.19659 -107.49968 677.52103
|
|
825.0000 -111.77449 -107.58356 4.19093 2.18262 -107.67901 663.86346
|
|
830.0000 -111.77612 -105.76449 6.01164 2.23348 -107.02602 721.07910
|
|
835.0000 -111.58010 -106.69155 4.88855 2.28355 -106.38331 738.25304
|
|
840.0000 -111.49223 -106.65798 4.83426 2.27248 -106.52534 752.06656
|
|
845.0000 -112.52733 -108.51289 4.01444 2.16087 -107.95821 649.73682
|
|
850.0000 -110.46610 -106.66204 3.80406 2.17536 -107.77221 667.67618
|
|
855.0000 -111.75937 -108.17344 3.58593 2.18883 -107.59933 683.92350
|
|
860.0000 -112.40261 -108.83456 3.56805 2.11991 -108.48409 637.19365
|
|
865.0000 -111.28973 -107.67845 3.61129 2.15345 -108.05354 653.45238
|
|
870.0000 -111.71414 -107.77618 3.93796 2.19671 -107.49809 649.22912
|
|
875.0000 -112.51140 -108.76102 3.75039 2.13872 -108.24259 636.53673
|
|
880.0000 -111.47149 -107.19659 4.27490 2.21143 -107.30918 712.92796
|
|
885.0000 -109.77175 -106.37649 3.39526 2.29492 -106.23724 741.11574
|
|
890.0000 -110.32642 -106.34866 3.97776 2.28863 -106.31806 747.76866
|
|
895.0000 -110.97264 -107.21314 3.75951 2.24237 -106.91193 739.67311
|
|
900.0000 -110.49272 -105.93146 4.56126 2.30474 -106.11115 791.60085
|
|
905.0000 -110.50220 -106.32268 4.17952 2.31660 -105.95895 744.43793
|
|
910.0000 -111.20888 -106.44629 4.76258 2.24672 -106.85612 729.76994
|
|
915.0000 -111.35554 -107.07947 4.27607 2.24847 -106.83365 726.56018
|
|
920.0000 -111.51508 -107.61262 3.90246 2.18820 -107.60737 689.40347
|
|
925.0000 -111.19230 -107.06250 4.12981 2.20659 -107.37133 702.27212
|
|
930.0000 -111.09616 -106.51800 4.57815 2.22020 -107.19653 737.37209
|
|
935.0000 -111.22184 -107.33284 3.88900 2.26456 -106.62704 741.41500
|
|
940.0000 -111.93456 -107.83305 4.10151 2.15393 -108.04732 664.79291
|
|
945.0000 -111.45132 -107.30893 4.14239 2.17506 -107.77606 672.61842
|
|
950.0000 -110.70477 -106.68082 4.02395 2.24664 -106.85712 723.00384
|
|
955.0000 -110.46975 -106.60164 3.86811 2.26815 -106.58102 722.02322
|
|
960.0000 -113.00951 -109.04518 3.96433 2.18696 -107.62336 677.20029
|
|
965.0000 -111.78421 -107.32442 4.45978 2.15490 -108.03486 678.61329
|
|
970.0000 -110.29620 -106.56790 3.72830 2.22825 -107.09319 702.34931
|
|
975.0000 -110.40892 -106.27127 4.13765 2.27791 -106.45562 709.32766
|
|
980.0000 -110.95724 -105.99286 4.96437 2.25845 -106.70554 740.57608
|
|
985.0000 -111.43493 -106.50419 4.93074 2.28598 -106.35207 755.46653
|
|
990.0000 -111.04765 -107.47615 3.57149 2.20774 -107.35650 698.42409
|
|
995.0000 -111.72778 -107.08030 4.64748 2.24822 -106.83679 736.56901
|
|
1000.0000 -111.26676 -106.67337 4.59339 2.24611 -106.86396 714.40175
|
|
MELTING PROCESS: loop number 5 T-loop= 834.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 834.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.10880 1.82888 -0.89427
|
|
force_rgl> df(natom) -0.32557 -1.38542 1.65959
|
|
1005.0000 -111.10671 -105.64114 5.46557 2.34859 -105.54826 810.11553
|
|
1010.0000 -110.90987 -106.45795 4.45192 2.31334 -106.00078 801.38750
|
|
1015.0000 -111.14666 -106.69194 4.45473 2.29626 -106.22004 784.03333
|
|
1020.0000 -111.26377 -106.97007 4.29370 2.22527 -107.13153 694.05086
|
|
1025.0000 -109.49584 -104.45145 5.04439 2.37058 -105.26592 829.55865
|
|
1030.0000 -111.07072 -105.93285 5.13787 2.39365 -104.96981 817.86748
|
|
1035.0000 -110.19249 -105.37104 4.82145 2.31852 -105.93436 789.17686
|
|
1040.0000 -109.34749 -104.76739 4.58009 2.40269 -104.85366 851.93480
|
|
1045.0000 -110.25366 -105.25203 5.00163 2.39021 -105.01396 848.67764
|
|
1050.0000 -111.45803 -106.41960 5.03844 2.32954 -105.79286 773.71328
|
|
1055.0000 -110.49532 -104.92153 5.57379 2.33617 -105.70765 822.80777
|
|
1060.0000 -110.74817 -105.74345 5.00472 2.40945 -104.76695 834.87723
|
|
1065.0000 -109.45035 -105.30884 4.14151 2.37302 -105.23464 822.20246
|
|
1070.0000 -109.74734 -105.40779 4.33955 2.36815 -105.29709 791.77779
|
|
1075.0000 -109.37790 -103.78190 5.59600 2.47004 -103.98904 893.19346
|
|
1080.0000 -110.12855 -104.73939 5.38915 2.39858 -104.90642 827.40507
|
|
1085.0000 -109.35620 -104.78508 4.57111 2.43303 -104.46424 845.41322
|
|
1090.0000 -110.11613 -104.81558 5.30056 2.34825 -105.55266 783.65411
|
|
1095.0000 -109.20623 -104.75004 4.45619 2.38631 -105.06396 852.64095
|
|
1100.0000 -109.16212 -104.27096 4.89116 2.41747 -104.66399 845.56891
|
|
1105.0000 -109.84694 -104.28924 5.55770 2.41914 -104.64248 833.89136
|
|
1110.0000 -109.29147 -103.53812 5.75335 2.41441 -104.70330 820.55927
|
|
1115.0000 -110.07561 -105.39929 4.67632 2.44220 -104.34648 877.62138
|
|
1120.0000 -110.11604 -106.10296 4.01309 2.31811 -105.93955 771.43439
|
|
1125.0000 -109.94057 -104.72310 5.21748 2.35902 -105.41437 781.52863
|
|
1130.0000 -109.51339 -104.35294 5.16046 2.42497 -104.56765 847.01522
|
|
1135.0000 -110.60154 -106.17151 4.43003 2.40505 -104.82336 829.72336
|
|
1140.0000 -109.39553 -104.63713 4.75840 2.35707 -105.43942 821.07177
|
|
1145.0000 -111.06869 -105.09425 5.97443 2.41502 -104.69536 860.50389
|
|
1150.0000 -110.15344 -104.39169 5.76175 2.43119 -104.48785 885.37915
|
|
1155.0000 -110.01743 -105.78255 4.23488 2.40010 -104.88699 849.03889
|
|
1160.0000 -109.05485 -104.18373 4.87112 2.37345 -105.22911 822.20425
|
|
1165.0000 -110.36761 -105.35684 5.01077 2.35928 -105.41103 811.33036
|
|
1170.0000 -109.31125 -104.42747 4.88377 2.36616 -105.32269 810.56496
|
|
1175.0000 -109.80864 -104.34318 5.46546 2.35234 -105.50012 811.03046
|
|
1180.0000 -108.07718 -103.81634 4.26085 2.46221 -104.08959 864.77902
|
|
1185.0000 -110.53974 -105.85337 4.68637 2.38635 -105.06343 806.87388
|
|
1190.0000 -109.56031 -105.31701 4.24330 2.29798 -106.19803 703.76753
|
|
1195.0000 -110.09974 -105.16133 4.93841 2.37434 -105.21764 840.39945
|
|
1200.0000 -110.11734 -105.92750 4.18984 2.34252 -105.62618 779.03353
|
|
1205.0000 -109.55264 -104.44393 5.10872 2.31740 -105.94872 744.23611
|
|
1210.0000 -109.61814 -105.29293 4.32521 2.40387 -104.83858 835.07209
|
|
1215.0000 -110.54624 -104.36904 6.17721 2.38830 -105.03848 839.87455
|
|
1220.0000 -108.14207 -102.82607 5.31600 2.51721 -103.38349 914.39173
|
|
1225.0000 -109.77185 -104.32527 5.44658 2.44916 -104.25711 860.30067
|
|
1230.0000 -110.86841 -104.80091 6.06750 2.44343 -104.33063 851.24404
|
|
1235.0000 -110.48699 -105.77542 4.71157 2.33497 -105.72318 788.83108
|
|
1240.0000 -109.83508 -104.69692 5.13816 2.38833 -105.03812 822.60141
|
|
1245.0000 -109.30722 -104.51855 4.78868 2.37289 -105.23631 833.10229
|
|
1250.0000 -109.52580 -104.65518 4.87062 2.40245 -104.85673 844.17414
|
|
MELTING PROCESS: loop number 6 T-loop= 934.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 934.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.48615 -2.07375 -5.23221
|
|
force_rgl> df(natom) -0.61127 -0.54138 -2.64237
|
|
1255.0000 -108.60304 -103.81100 4.79204 2.44024 -104.37164 832.94061
|
|
1260.0000 -107.93571 -102.99473 4.94098 2.46773 -104.01872 900.76965
|
|
1265.0000 -108.30157 -102.78438 5.51719 2.57679 -102.61853 936.47847
|
|
1270.0000 -108.54460 -102.33352 6.21109 2.55751 -102.86611 901.21829
|
|
1275.0000 -109.22287 -103.76611 5.45676 2.62913 -101.94667 1018.91220
|
|
1280.0000 -109.12522 -103.58030 5.54492 2.53564 -103.14686 932.99634
|
|
1285.0000 -108.22282 -103.01851 5.20431 2.51385 -103.42662 929.95499
|
|
1290.0000 -107.36329 -102.11622 5.24706 2.57345 -102.66145 938.46833
|
|
1295.0000 -108.52106 -103.71023 4.81082 2.57438 -102.64945 971.07831
|
|
1300.0000 -109.21814 -103.05367 6.16447 2.54047 -103.08483 932.69757
|
|
1305.0000 -108.90783 -103.92589 4.98194 2.48240 -103.83042 865.35452
|
|
1310.0000 -108.81764 -103.66894 5.14870 2.43689 -104.41458 865.80722
|
|
1315.0000 -108.56130 -102.81417 5.74714 2.51433 -103.42043 920.65556
|
|
1320.0000 -108.22077 -102.82457 5.39620 2.51556 -103.40470 911.20475
|
|
1325.0000 -108.41609 -101.12533 7.29076 2.59046 -102.44301 1003.55261
|
|
1330.0000 -107.20212 -102.03858 5.16355 2.61672 -102.10599 1018.88483
|
|
1335.0000 -106.55832 -100.53582 6.02250 2.66279 -101.51443 990.65064
|
|
1340.0000 -106.43166 -99.78604 6.64562 2.71223 -100.87970 1108.99812
|
|
1345.0000 -106.67749 -100.19927 6.47822 2.76582 -100.19178 1094.38750
|
|
1350.0000 -107.38654 -101.21932 6.16721 2.65509 -101.61332 1051.40517
|
|
1355.0000 -107.28987 -101.54289 5.74698 2.68672 -101.20721 1061.56058
|
|
1360.0000 -109.88816 -104.00671 5.88145 2.56354 -102.78864 970.58155
|
|
1365.0000 -108.34655 -102.87519 5.47136 2.49660 -103.64806 892.26043
|
|
1370.0000 -108.36932 -102.21963 6.14969 2.55128 -102.94603 971.75674
|
|
1375.0000 -109.37946 -103.86303 5.51643 2.54269 -103.05642 954.89799
|
|
1380.0000 -108.26661 -103.11623 5.15038 2.50739 -103.50956 935.15751
|
|
1385.0000 -107.98123 -102.52617 5.45506 2.54522 -103.02388 980.27147
|
|
1390.0000 -107.57388 -101.66892 5.90496 2.64629 -101.72635 1021.20410
|
|
1395.0000 -108.96699 -102.92218 6.04481 2.57244 -102.67445 982.26406
|
|
1400.0000 -108.28287 -103.14768 5.13519 2.56155 -102.81423 979.20622
|
|
1405.0000 -109.98594 -105.21945 4.76650 2.38187 -105.12096 838.37073
|
|
1410.0000 -109.46700 -104.60909 4.85791 2.44690 -104.28608 875.12155
|
|
1415.0000 -110.08998 -104.09282 5.99716 2.39840 -104.90877 838.10627
|
|
1420.0000 -109.09351 -103.98382 5.10970 2.41031 -104.75586 842.85297
|
|
1425.0000 -108.29566 -102.40145 5.89421 2.50765 -103.50622 949.70103
|
|
1430.0000 -107.57300 -102.22068 5.35232 2.62176 -102.04118 1002.68821
|
|
1435.0000 -107.94907 -101.55546 6.39362 2.69971 -101.04045 1075.54696
|
|
1440.0000 -108.29252 -102.18607 6.10645 2.61760 -102.09461 986.37150
|
|
1445.0000 -107.79738 -100.63780 7.15958 2.62039 -102.05888 1002.96536
|
|
1450.0000 -107.50685 -101.44855 6.05831 2.66797 -101.44798 1062.32295
|
|
1455.0000 -106.91572 -102.03447 4.88125 2.61975 -102.06705 967.25980
|
|
1460.0000 -107.99737 -103.15043 4.84694 2.51099 -103.46328 884.02975
|
|
1465.0000 -108.52176 -103.03842 5.48334 2.60974 -102.19558 1003.77177
|
|
1470.0000 -106.09818 -100.37152 5.72666 2.68883 -101.18017 1053.35900
|
|
1475.0000 -108.41448 -101.87526 6.53922 2.66450 -101.49251 1013.94920
|
|
1480.0000 -109.82091 -104.49090 5.33001 2.54277 -103.05535 945.40869
|
|
1485.0000 -107.88169 -103.31842 4.56326 2.49163 -103.71183 890.60560
|
|
1490.0000 -109.23200 -103.81164 5.42036 2.44666 -104.28924 850.31592
|
|
1495.0000 -108.94507 -103.50612 5.43895 2.46366 -104.07101 935.66184
|
|
1500.0000 -108.88168 -103.48522 5.39646 2.54828 -102.98457 943.96393
|
|
MELTING PROCESS: loop number 7 T-loop= 1034.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1034.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.82218 1.23273 -0.52196
|
|
force_rgl> df(natom) 0.88569 2.22409 1.35895
|
|
1505.0000 -108.15569 -102.75963 5.39606 2.56414 -102.78098 962.80966
|
|
1510.0000 -107.02042 -100.14885 6.87157 2.66092 -101.53847 1025.91217
|
|
1515.0000 -108.36513 -101.87408 6.49105 2.68805 -101.19019 1018.57214
|
|
1520.0000 -108.17643 -101.71828 6.45816 2.61344 -102.14805 998.25710
|
|
1525.0000 -107.97018 -101.90132 6.06886 2.62019 -102.06136 973.68187
|
|
1530.0000 -106.54562 -101.30107 5.24456 2.62376 -102.01560 1021.56580
|
|
1535.0000 -108.04028 -102.59612 5.44416 2.67642 -101.33947 1054.55311
|
|
1540.0000 -107.30433 -101.26475 6.03959 2.64251 -101.77480 1041.59392
|
|
1545.0000 -107.55528 -102.63103 4.92426 2.63454 -101.87717 1001.89569
|
|
1550.0000 -108.78914 -102.67923 6.10991 2.62926 -101.94495 1029.07578
|
|
1555.0000 -109.81444 -103.80074 6.01370 2.50963 -103.48077 971.53321
|
|
1560.0000 -108.54738 -103.32842 5.21897 2.51774 -103.37673 920.14688
|
|
1565.0000 -107.69168 -102.15999 5.53169 2.61997 -102.06425 1032.61618
|
|
1570.0000 -107.75544 -102.07131 5.68413 2.63444 -101.87841 1029.49239
|
|
1575.0000 -106.44305 -100.70229 5.74076 2.69055 -101.15813 1070.45679
|
|
1580.0000 -107.49373 -101.78274 5.71098 2.71052 -100.90170 1058.25430
|
|
1585.0000 -108.10386 -102.69280 5.41106 2.61530 -102.12422 1011.77999
|
|
1590.0000 -106.04447 -101.27949 4.76498 2.63382 -101.88643 1028.88167
|
|
1595.0000 -106.41422 -99.18603 7.22818 2.70968 -100.91250 1101.23379
|
|
1600.0000 -106.94366 -100.00489 6.93877 2.79778 -99.78146 1116.21868
|
|
1605.0000 -108.05978 -102.27334 5.78644 2.69266 -101.13099 1069.88228
|
|
1610.0000 -107.54826 -101.31648 6.23179 2.62429 -102.00874 1035.52409
|
|
1615.0000 -108.37163 -102.98515 5.38649 2.60246 -102.28895 960.77494
|
|
1620.0000 -106.78738 -100.83209 5.95529 2.61529 -102.12433 982.06283
|
|
1625.0000 -106.12736 -100.14982 5.97755 2.69173 -101.14300 1054.03608
|
|
1630.0000 -107.40944 -101.36291 6.04653 2.67451 -101.36399 1012.18351
|
|
1635.0000 -106.69969 -99.64139 7.05830 2.71418 -100.85477 1059.96856
|
|
1640.0000 -106.47827 -100.28938 6.18889 2.74892 -100.40867 1123.28878
|
|
1645.0000 -108.40918 -101.36128 7.04791 2.67975 -101.29671 1046.28220
|
|
1650.0000 -108.66000 -102.47960 6.18040 2.58815 -102.47276 974.11325
|
|
1655.0000 -107.15604 -102.44821 4.70783 2.63350 -101.89052 1017.00969
|
|
1660.0000 -107.97952 -103.39718 4.58234 2.53112 -103.20483 895.10787
|
|
1665.0000 -107.48299 -102.48780 4.99519 2.56425 -102.77958 935.53545
|
|
1670.0000 -109.75527 -103.06894 6.68633 2.58308 -102.53776 974.85772
|
|
1675.0000 -106.59668 -99.91344 6.68323 2.69868 -101.05371 1050.03654
|
|
1680.0000 -108.03163 -100.70409 7.32754 2.81995 -99.49682 1177.25840
|
|
1685.0000 -109.12300 -101.56765 7.55535 2.77762 -100.04023 1139.65110
|
|
1690.0000 -108.16751 -100.80726 7.36025 2.72134 -100.76279 1122.23304
|
|
1695.0000 -108.27813 -102.52254 5.75559 2.68294 -101.25582 1079.29115
|
|
1700.0000 -108.70658 -102.69639 6.01019 2.57200 -102.68011 967.32730
|
|
1705.0000 -108.96348 -103.08976 5.87372 2.52886 -103.23385 934.85611
|
|
1710.0000 -108.07787 -101.93845 6.13942 2.56898 -102.71880 919.79247
|
|
1715.0000 -108.47829 -102.05521 6.42308 2.58314 -102.53703 960.07374
|
|
1720.0000 -107.71951 -101.49421 6.22530 2.64625 -101.72677 1006.43229
|
|
1725.0000 -108.91628 -102.41710 6.49918 2.61824 -102.08645 1014.62955
|
|
1730.0000 -108.38723 -101.22612 7.16110 2.58699 -102.48758 972.72597
|
|
1735.0000 -107.58552 -101.82699 5.75853 2.68606 -101.21576 1076.62537
|
|
1740.0000 -106.67799 -100.40039 6.27759 2.61021 -102.18951 967.13474
|
|
1745.0000 -108.03392 -102.65677 5.37716 2.68647 -101.21043 1078.69185
|
|
1750.0000 -108.25678 -102.68919 5.56759 2.60654 -102.23668 991.97060
|
|
MELTING PROCESS: loop number 8 T-loop= 1134.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1134.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.19911 0.40845 -0.67079
|
|
force_rgl> df(natom) 1.65259 1.84779 1.13037
|
|
1755.0000 -108.49620 -103.04395 5.45225 2.58395 -102.52662 1019.14397
|
|
1760.0000 -107.56470 -101.09288 6.47182 2.69727 -101.07188 1028.18357
|
|
1765.0000 -108.85006 -101.05886 7.79120 2.77291 -100.10072 1100.64011
|
|
1770.0000 -106.83550 -100.95238 5.88312 2.67845 -101.31338 1051.73428
|
|
1775.0000 -105.49391 -98.22743 7.26648 2.81010 -99.62331 1108.57010
|
|
1780.0000 -106.01340 -99.14963 6.86377 2.85079 -99.10084 1161.71404
|
|
1785.0000 -104.36070 -98.47046 5.89024 2.84938 -99.11898 1129.36519
|
|
1790.0000 -106.45095 -100.02711 6.42384 2.83011 -99.36637 1121.14337
|
|
1795.0000 -107.58915 -99.46724 8.12191 2.77971 -100.01346 1130.80596
|
|
1800.0000 -107.49990 -101.15356 6.34633 2.73965 -100.52779 1109.62047
|
|
1805.0000 -108.77180 -103.44485 5.32695 2.57209 -102.67897 982.40937
|
|
1810.0000 -107.31755 -99.57303 7.74452 2.63811 -101.83129 1028.47812
|
|
1815.0000 -106.86454 -99.68711 7.17744 2.79692 -99.79247 1136.52154
|
|
1820.0000 -105.31450 -97.33437 7.98014 2.90943 -98.34801 1206.99358
|
|
1825.0000 -106.48758 -100.02474 6.46283 2.91385 -98.29126 1223.61639
|
|
1830.0000 -105.55478 -99.64198 5.91280 2.75814 -100.29030 1101.70005
|
|
1835.0000 -104.84235 -97.19108 7.65126 2.85212 -99.08379 1144.03180
|
|
1840.0000 -107.03207 -98.39259 8.63948 2.89112 -98.58309 1201.61903
|
|
1845.0000 -106.38546 -98.74929 7.63617 2.89792 -98.49583 1227.37239
|
|
1850.0000 -105.15675 -98.66014 6.49662 2.87278 -98.81855 1148.33115
|
|
1855.0000 -106.24788 -98.23053 8.01735 2.86367 -98.93552 1156.57272
|
|
1860.0000 -105.64649 -98.22973 7.41677 2.89132 -98.58056 1205.15733
|
|
1865.0000 -106.84174 -99.05324 7.78850 2.91906 -98.22446 1217.08871
|
|
1870.0000 -107.45995 -100.97844 6.48151 2.81901 -99.50888 1151.02360
|
|
1875.0000 -107.02673 -99.20303 7.82370 2.80911 -99.63599 1170.56591
|
|
1880.0000 -106.73949 -99.79996 6.93953 2.81041 -99.61927 1175.79230
|
|
1885.0000 -107.79526 -101.95892 5.83634 2.70491 -100.97372 1074.85715
|
|
1890.0000 -106.46124 -99.18657 7.27467 2.77585 -100.06303 1097.55985
|
|
1895.0000 -106.31218 -99.37603 6.93614 2.82023 -99.49325 1152.02839
|
|
1900.0000 -106.39197 -100.48975 5.90221 2.78712 -99.91831 1173.72963
|
|
1905.0000 -107.25986 -101.43481 5.82504 2.66969 -101.42584 1079.81139
|
|
1910.0000 -105.29425 -100.09012 5.20413 2.71191 -100.88388 1074.96012
|
|
1915.0000 -107.33953 -100.48175 6.85778 2.79477 -99.82015 1120.89999
|
|
1920.0000 -106.69035 -99.77415 6.91620 2.85474 -99.05019 1196.92877
|
|
1925.0000 -105.33165 -98.89250 6.43915 2.78409 -99.95720 1168.60700
|
|
1930.0000 -106.18430 -99.23582 6.94848 2.79124 -99.86537 1157.01532
|
|
1935.0000 -105.84851 -97.96690 7.88161 2.91235 -98.31063 1250.94848
|
|
1940.0000 -104.66908 -98.41006 6.25902 2.93778 -97.98407 1247.87968
|
|
1945.0000 -104.64546 -98.02769 6.61776 2.87244 -98.82296 1151.95885
|
|
1950.0000 -106.68241 -100.61932 6.06309 2.77599 -100.06116 1093.50990
|
|
1955.0000 -107.80150 -102.15202 5.64948 2.62932 -101.94421 1001.51369
|
|
1960.0000 -106.72354 -100.60781 6.11574 2.68776 -101.19389 1023.32825
|
|
1965.0000 -107.93820 -101.29995 6.63825 2.69615 -101.08625 1025.09674
|
|
1970.0000 -109.72167 -103.46871 6.25297 2.55981 -102.83657 976.63056
|
|
1975.0000 -107.00019 -100.46333 6.53686 2.67288 -101.38497 1079.36980
|
|
1980.0000 -106.15564 -100.79454 5.36111 2.74372 -100.47545 1070.48429
|
|
1985.0000 -107.02260 -100.76276 6.25984 2.71509 -100.84311 1092.07370
|
|
1990.0000 -105.77189 -97.69309 8.07881 2.86527 -98.91506 1189.22248
|
|
1995.0000 -106.76724 -99.28424 7.48300 2.96522 -97.63184 1304.31330
|
|
2000.0000 -105.02649 -98.81521 6.21128 2.86151 -98.96331 1205.10264
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 1.4954393 [s].
|
|
main_MD> Deallocating global variables
|