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_98.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 = 98 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: 98 9800
|
|
main_MD> Size of nv and nvoiz: 98 9800
|
|
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 = 98
|
|
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> 6.9439109538361160E-002 -2.1390238107664765E-002 7.8029133701830150E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.29082611476372627 0.32059617352567971 0.30184213271718124 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8811862729788730E-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) -1.82474 -0.51942 2.08708
|
|
force_rgl> df(natom) 2.67504 -2.04689 -0.37638
|
|
preparo> THERMALIZATION PROCESS AT 307.80166482478313
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -249.43065429683199 4.3185952087953314 -253.74924950562732 3.9156043813366411E-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= 407.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 407.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.88188 1.62548 1.40372
|
|
force_rgl> df(natom) -1.31275 -0.07855 -0.20805
|
|
5.0000 -253.21295 -248.24120 4.97176 1.89855 -248.74416 351.74472
|
|
10.0000 -252.80080 -248.09241 4.70839 1.91452 -248.40467 359.71098
|
|
15.0000 -252.58834 -246.78743 5.80091 1.95778 -247.48528 396.56089
|
|
20.0000 -251.99652 -246.69898 5.29754 1.98501 -246.90647 413.32101
|
|
25.0000 -251.90153 -247.10649 4.79504 1.99401 -246.71510 415.12679
|
|
30.0000 -252.21377 -247.14979 5.06398 1.96053 -247.42670 397.35968
|
|
35.0000 -251.68195 -245.79382 5.88812 2.02477 -246.06118 449.68373
|
|
40.0000 -251.91020 -246.80559 5.10460 2.00821 -246.41316 433.10207
|
|
45.0000 -251.28569 -246.51746 4.76822 1.99511 -246.69180 419.57974
|
|
50.0000 -252.64352 -246.89054 5.75298 2.00744 -246.42960 429.10641
|
|
55.0000 -253.11862 -246.53897 6.57965 1.99563 -246.68069 422.11999
|
|
60.0000 -251.88516 -246.77884 5.10632 2.00994 -246.37643 430.02139
|
|
65.0000 -252.16307 -246.77983 5.38324 2.00187 -246.54798 431.99505
|
|
70.0000 -252.46137 -247.16083 5.30055 1.98988 -246.80281 430.00089
|
|
75.0000 -253.33510 -247.75616 5.57894 1.98772 -246.84873 426.81816
|
|
80.0000 -252.79524 -247.16271 5.63253 1.94198 -247.82108 403.17771
|
|
85.0000 -253.10588 -247.63756 5.46832 1.94139 -247.83360 403.33714
|
|
90.0000 -253.12857 -248.00204 5.12653 1.93245 -248.02354 399.65367
|
|
95.0000 -252.76039 -247.68238 5.07802 1.94652 -247.72444 407.70024
|
|
100.0000 -252.75991 -248.31692 4.44298 1.92642 -248.15170 392.67156
|
|
105.0000 -253.74568 -249.07494 4.67074 1.89756 -248.76515 371.46425
|
|
110.0000 -253.23204 -248.43938 4.79266 1.89469 -248.82632 372.29861
|
|
115.0000 -253.21562 -248.08858 5.12705 1.90814 -248.54029 379.83211
|
|
120.0000 -253.63557 -249.10710 4.52847 1.91725 -248.34663 388.19102
|
|
125.0000 -253.03938 -248.35826 4.68113 1.91230 -248.45184 384.78003
|
|
130.0000 -252.59118 -247.50161 5.08957 1.93318 -248.00811 403.80355
|
|
135.0000 -252.66829 -247.85378 4.81451 1.96799 -247.26807 427.03872
|
|
140.0000 -252.60846 -247.40606 5.20240 1.95654 -247.51159 418.37081
|
|
145.0000 -253.05727 -247.36830 5.68897 1.95078 -247.63388 415.67604
|
|
150.0000 -253.28626 -248.16931 5.11695 1.96339 -247.36590 418.87105
|
|
155.0000 -253.60241 -248.46784 5.13456 1.91935 -248.30211 387.81476
|
|
160.0000 -252.98267 -248.20207 4.78060 1.92010 -248.28603 388.56426
|
|
165.0000 -253.10780 -247.45185 5.65596 1.93514 -247.96635 401.27883
|
|
170.0000 -253.27587 -248.37664 4.89923 1.93917 -247.88073 410.24530
|
|
175.0000 -253.47793 -248.30785 5.17007 1.93447 -247.98070 406.99129
|
|
180.0000 -252.74164 -247.64837 5.09327 1.94465 -247.76423 415.30244
|
|
185.0000 -252.27120 -247.32365 4.94755 1.96446 -247.34312 430.01893
|
|
190.0000 -252.67602 -247.50440 5.17162 1.95907 -247.45767 423.70417
|
|
195.0000 -253.52448 -247.87199 5.65250 1.94775 -247.69842 420.23851
|
|
200.0000 -253.13911 -247.76577 5.37334 1.92996 -248.07644 404.94789
|
|
205.0000 -253.25501 -248.52492 4.73009 1.94217 -247.81702 413.94475
|
|
210.0000 -254.00820 -249.27119 4.73701 1.90550 -248.59652 385.81253
|
|
215.0000 -253.32284 -248.11202 5.21083 1.92697 -248.14008 398.77897
|
|
220.0000 -252.97555 -247.28061 5.69494 1.96405 -247.35184 432.17952
|
|
225.0000 -252.18935 -246.86334 5.32601 1.96991 -247.22739 432.08729
|
|
230.0000 -253.04800 -246.67706 6.37094 1.99653 -246.66144 455.67402
|
|
235.0000 -252.22598 -247.24653 4.97946 1.96893 -247.24819 431.57227
|
|
240.0000 -253.10479 -248.22034 4.88445 1.94751 -247.70347 414.75753
|
|
245.0000 -253.37350 -248.35199 5.02150 1.91376 -248.42089 393.68586
|
|
250.0000 -252.58772 -248.13782 4.44990 1.90801 -248.54314 386.43259
|
|
MELTING PROCESS: loop number 2 T-loop= 507.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 507.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.91061 0.44597 1.56805
|
|
force_rgl> df(natom) 1.62691 0.89930 -1.23388
|
|
255.0000 -252.49181 -246.41340 6.07841 1.96969 -247.23203 433.57227
|
|
260.0000 -252.35510 -245.55016 6.80493 2.05745 -245.36669 496.13578
|
|
265.0000 -250.77908 -243.97202 6.80706 2.09754 -244.51446 530.14983
|
|
270.0000 -250.34280 -242.67592 7.66688 2.15849 -243.21878 572.56307
|
|
275.0000 -251.34057 -244.06064 7.27993 2.11664 -244.10847 546.37297
|
|
280.0000 -251.17788 -244.68610 6.49178 2.09622 -244.54250 523.60035
|
|
285.0000 -251.55913 -244.99309 6.56604 2.08322 -244.81872 515.46623
|
|
290.0000 -250.31882 -244.30281 6.01601 2.09209 -244.63028 520.50581
|
|
295.0000 -251.53878 -244.85745 6.68132 2.11305 -244.18477 535.23626
|
|
300.0000 -251.82897 -245.05859 6.77038 2.09021 -244.67014 521.85586
|
|
305.0000 -251.20637 -244.57016 6.63621 2.09029 -244.66846 518.28258
|
|
310.0000 -251.99205 -245.64599 6.34606 2.07886 -244.91141 509.87769
|
|
315.0000 -251.84761 -244.84355 7.00405 2.05496 -245.41948 493.30056
|
|
320.0000 -251.61506 -245.90246 5.71260 2.04623 -245.60498 486.36987
|
|
325.0000 -251.95782 -246.05926 5.89856 2.04233 -245.68788 486.26968
|
|
330.0000 -252.46764 -246.27799 6.18965 2.04097 -245.71699 483.44104
|
|
335.0000 -252.16929 -246.41630 5.75299 2.02229 -246.11404 470.77996
|
|
340.0000 -251.84095 -245.78258 6.05837 2.01042 -246.36626 462.56587
|
|
345.0000 -251.29823 -244.76720 6.53103 2.03063 -245.93660 475.41402
|
|
350.0000 -251.36874 -244.75442 6.61431 2.07376 -245.01986 511.41095
|
|
355.0000 -251.26243 -244.92707 6.33536 2.07767 -244.93673 507.48075
|
|
360.0000 -252.12732 -245.35048 6.77683 2.04394 -245.65384 493.02709
|
|
365.0000 -252.13716 -245.16395 6.97321 2.05400 -245.43985 503.63445
|
|
370.0000 -251.19665 -244.81329 6.38336 2.05707 -245.37472 490.75770
|
|
375.0000 -252.45550 -245.93742 6.51809 2.04946 -245.53635 489.86000
|
|
380.0000 -251.31164 -244.99001 6.32163 2.06345 -245.23901 497.49208
|
|
385.0000 -252.03315 -246.10332 5.92983 2.04336 -245.66606 478.40888
|
|
390.0000 -251.47626 -244.03017 7.44608 2.07456 -245.00294 510.42328
|
|
395.0000 -250.42531 -243.33463 7.09069 2.11476 -244.14833 540.25054
|
|
400.0000 -251.15442 -244.08528 7.06914 2.12324 -243.96812 542.69224
|
|
405.0000 -250.86526 -243.80989 7.05537 2.10956 -244.25887 538.90466
|
|
410.0000 -252.36213 -245.78689 6.57524 2.09381 -244.59381 532.39163
|
|
415.0000 -251.48988 -244.82823 6.66165 2.07931 -244.90192 517.88521
|
|
420.0000 -251.91428 -246.10483 5.80945 2.05939 -245.32529 511.24449
|
|
425.0000 -252.29485 -246.17811 6.11674 2.02220 -246.11576 479.67368
|
|
430.0000 -251.08677 -245.13708 5.94970 2.05428 -245.43405 512.74040
|
|
435.0000 -251.54274 -244.67769 6.86505 2.07520 -244.98934 519.31181
|
|
440.0000 -251.64952 -244.61958 7.02994 2.08981 -244.67884 532.83423
|
|
445.0000 -251.08032 -244.78267 6.29764 2.09553 -244.55712 529.50134
|
|
450.0000 -251.60598 -245.12177 6.48421 2.05719 -245.37205 504.06352
|
|
455.0000 -251.53144 -244.77838 6.75306 2.06179 -245.27434 512.02830
|
|
460.0000 -251.64781 -245.74981 5.89800 2.07337 -245.02823 515.09588
|
|
465.0000 -252.21467 -245.54479 6.66989 2.04263 -245.68158 499.17746
|
|
470.0000 -250.96729 -243.89053 7.07676 2.05603 -245.39678 502.96057
|
|
475.0000 -251.70018 -244.49727 7.20291 2.11089 -244.23068 548.68858
|
|
480.0000 -251.57593 -244.84674 6.72919 2.09200 -244.63229 529.82005
|
|
485.0000 -251.15670 -245.22384 5.93286 2.07146 -245.06886 512.19952
|
|
490.0000 -252.98196 -246.33909 6.64287 2.02605 -246.03412 482.72347
|
|
495.0000 -251.84390 -245.85208 5.99182 2.00953 -246.38520 468.01850
|
|
500.0000 -251.02646 -244.73298 6.29348 2.03176 -245.91270 487.76953
|
|
MELTING PROCESS: loop number 3 T-loop= 607.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 607.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.14452 0.82701 -1.87301
|
|
force_rgl> df(natom) -1.94734 0.01760 -0.42330
|
|
505.0000 -249.73052 -242.84973 6.88079 2.14226 -243.56389 566.80641
|
|
510.0000 -249.65578 -242.52117 7.13461 2.18677 -242.61769 591.90968
|
|
515.0000 -249.64575 -242.23768 7.40807 2.19240 -242.49804 591.26990
|
|
520.0000 -249.62534 -242.06347 7.56188 2.20741 -242.17894 606.02786
|
|
525.0000 -249.40733 -241.86021 7.54712 2.19942 -242.34893 594.14766
|
|
530.0000 -250.06105 -242.14349 7.91757 2.18935 -242.56293 581.88963
|
|
535.0000 -249.96423 -243.12400 6.84023 2.15178 -243.36147 560.10955
|
|
540.0000 -250.42277 -243.23607 7.18670 2.14602 -243.48395 549.01651
|
|
545.0000 -249.19152 -242.20742 6.98410 2.18706 -242.61152 567.88821
|
|
550.0000 -249.91523 -242.28960 7.62563 2.22305 -241.84649 588.50464
|
|
555.0000 -247.33219 -239.49499 7.83721 2.26389 -240.97854 588.96340
|
|
560.0000 -247.06025 -239.09985 7.96040 2.32680 -239.64130 597.76033
|
|
565.0000 -245.88365 -237.51702 8.36663 2.40129 -238.05778 627.65818
|
|
570.0000 -245.95886 -237.77914 8.17971 2.42679 -237.51591 632.73798
|
|
575.0000 -245.68288 -238.33370 7.34918 2.37483 -238.62029 606.83965
|
|
580.0000 -245.99279 -237.99307 7.99972 2.38673 -238.36745 631.90252
|
|
585.0000 -244.58246 -236.58244 8.00001 2.46339 -236.73799 665.63204
|
|
590.0000 -245.52318 -237.53005 7.99313 2.47551 -236.48026 672.35961
|
|
595.0000 -248.19777 -241.24173 6.95604 2.30002 -240.21047 588.09821
|
|
600.0000 -247.00178 -239.83018 7.17159 2.24501 -241.37985 565.46577
|
|
605.0000 -246.25409 -238.23079 8.02330 2.36372 -238.85640 622.81968
|
|
610.0000 -246.76175 -239.57980 7.18195 2.35321 -239.07977 608.17157
|
|
615.0000 -247.63252 -239.54282 8.08970 2.37162 -238.68853 618.34825
|
|
620.0000 -248.46947 -240.34618 8.12329 2.29352 -240.34864 562.90888
|
|
625.0000 -246.87235 -239.00321 7.86914 2.34640 -239.22474 621.84212
|
|
630.0000 -247.21521 -239.43591 7.77931 2.35932 -238.94999 644.15685
|
|
635.0000 -247.72145 -241.21362 6.50783 2.24693 -241.33895 566.31279
|
|
640.0000 -247.32234 -240.80876 6.51358 2.30228 -240.16236 596.04626
|
|
645.0000 -247.31460 -239.85241 7.46219 2.28497 -240.53040 579.05846
|
|
650.0000 -247.42108 -240.26433 7.15674 2.31123 -239.97230 571.18235
|
|
655.0000 -246.30684 -239.20889 7.09795 2.32261 -239.73031 586.65231
|
|
660.0000 -247.63586 -240.00702 7.62884 2.30344 -240.13781 576.95282
|
|
665.0000 -249.06153 -241.62036 7.44117 2.27952 -240.64622 568.92450
|
|
670.0000 -248.00660 -240.91368 7.09292 2.26960 -240.85716 558.28240
|
|
675.0000 -247.75522 -240.01575 7.73947 2.29071 -240.40846 585.82959
|
|
680.0000 -246.74289 -238.62573 8.11716 2.31193 -239.95726 589.01615
|
|
685.0000 -247.79127 -240.08751 7.70376 2.34332 -239.29005 622.81419
|
|
690.0000 -246.57182 -239.11660 7.45523 2.31855 -239.81651 591.57414
|
|
695.0000 -247.28867 -239.39017 7.89850 2.34394 -239.27696 583.00917
|
|
700.0000 -246.68045 -239.34562 7.33483 2.34666 -239.21906 594.51438
|
|
705.0000 -246.83424 -239.49136 7.34289 2.33387 -239.49098 608.46258
|
|
710.0000 -246.77904 -239.20729 7.57175 2.31412 -239.91078 598.29474
|
|
715.0000 -246.63759 -239.36958 7.26802 2.29936 -240.22445 566.27118
|
|
720.0000 -246.95108 -237.74221 9.20887 2.37459 -238.62553 651.49118
|
|
725.0000 -244.84724 -236.90783 7.93941 2.40944 -237.88457 658.11755
|
|
730.0000 -246.24656 -238.72215 7.52441 2.42643 -237.52360 649.00373
|
|
735.0000 -248.40774 -240.50629 7.90146 2.33973 -239.36639 608.98817
|
|
740.0000 -248.00404 -241.11334 6.89070 2.23197 -241.65693 553.57383
|
|
745.0000 -247.74798 -240.09914 7.64885 2.29554 -240.30567 593.42888
|
|
750.0000 -246.94744 -239.55841 7.38903 2.31450 -239.90275 572.86965
|
|
MELTING PROCESS: loop number 4 T-loop= 707.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 707.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.88531 -0.38662 0.34475
|
|
force_rgl> df(natom) 5.55317 2.61239 -1.39071
|
|
755.0000 -246.25514 -238.45359 7.80155 2.37331 -238.65262 607.52631
|
|
760.0000 -244.60637 -235.97725 8.62912 2.44634 -237.10035 667.04045
|
|
765.0000 -244.31283 -235.14850 9.16433 2.54295 -235.04674 728.09610
|
|
770.0000 -244.25207 -235.17063 9.08144 2.50864 -235.77606 710.55622
|
|
775.0000 -245.81363 -236.12700 9.68663 2.53983 -235.11305 727.78711
|
|
780.0000 -245.64318 -237.09014 8.55304 2.48820 -236.21053 682.67900
|
|
785.0000 -243.94188 -234.92407 9.01781 2.49393 -236.08863 703.58454
|
|
790.0000 -243.31571 -234.27971 9.03600 2.58385 -234.17736 735.84394
|
|
795.0000 -243.22929 -234.49840 8.73089 2.55949 -234.69521 717.76782
|
|
800.0000 -246.21324 -236.04857 10.16467 2.52902 -235.34289 714.98516
|
|
805.0000 -244.42185 -235.63570 8.78615 2.56403 -234.59857 737.79116
|
|
810.0000 -245.85838 -236.15210 9.70629 2.52226 -235.48657 718.84933
|
|
815.0000 -244.46656 -235.32881 9.13774 2.52067 -235.52042 715.63043
|
|
820.0000 -244.25460 -234.70643 9.54816 2.55913 -234.70292 741.79196
|
|
825.0000 -245.60934 -236.10192 9.50742 2.55935 -234.69805 718.77838
|
|
830.0000 -245.38568 -235.50072 9.88496 2.50264 -235.90350 701.52150
|
|
835.0000 -243.44694 -234.14513 9.30181 2.55519 -234.78660 719.18646
|
|
840.0000 -244.23138 -234.58543 9.64595 2.53961 -235.11784 734.69919
|
|
845.0000 -244.68905 -237.12383 7.56522 2.49851 -235.99146 693.74424
|
|
850.0000 -246.24036 -237.70121 8.53915 2.45477 -236.92103 665.55572
|
|
855.0000 -245.27033 -237.30111 7.96922 2.47146 -236.56638 678.02080
|
|
860.0000 -246.21034 -237.13652 9.07382 2.43148 -237.41613 629.22478
|
|
865.0000 -244.93369 -235.52623 9.40746 2.48074 -236.36915 703.56596
|
|
870.0000 -243.50570 -233.73359 9.77211 2.58693 -234.11194 758.32485
|
|
875.0000 -244.56439 -234.47738 10.08701 2.54838 -234.93140 719.73854
|
|
880.0000 -245.45192 -236.32792 9.12400 2.47147 -236.56621 674.28029
|
|
885.0000 -242.23822 -233.66668 8.57154 2.56675 -234.54079 746.16357
|
|
890.0000 -244.11418 -234.43369 9.68049 2.58631 -234.12498 735.54119
|
|
895.0000 -244.68107 -234.72438 9.95669 2.57439 -234.37837 754.28153
|
|
900.0000 -243.83731 -234.39393 9.44338 2.59766 -233.88386 765.08073
|
|
905.0000 -242.67500 -233.62032 9.05468 2.55895 -234.70660 730.95852
|
|
910.0000 -245.04274 -234.99572 10.04702 2.55026 -234.89129 721.08610
|
|
915.0000 -244.36201 -236.15221 8.20979 2.45362 -236.94556 680.98148
|
|
920.0000 -242.93039 -234.63436 8.29602 2.50656 -235.82033 705.96088
|
|
925.0000 -244.18351 -234.46470 9.71881 2.53831 -235.14538 707.06912
|
|
930.0000 -243.72061 -233.74984 9.97077 2.59744 -233.88849 774.88234
|
|
935.0000 -244.34341 -233.69975 10.64366 2.63488 -233.09269 751.85314
|
|
940.0000 -244.15706 -235.50037 8.65668 2.54690 -234.96271 713.66600
|
|
945.0000 -243.81059 -235.58204 8.22854 2.53037 -235.31415 680.40251
|
|
950.0000 -243.96365 -234.96690 8.99675 2.54791 -234.94139 725.61690
|
|
955.0000 -243.89980 -234.97790 8.92189 2.53562 -235.20260 701.35682
|
|
960.0000 -245.02089 -235.97539 9.04550 2.54709 -234.95878 718.66445
|
|
965.0000 -243.52271 -235.51649 8.00622 2.49054 -236.16085 683.68911
|
|
970.0000 -244.08009 -235.27774 8.80235 2.51301 -235.68316 694.61300
|
|
975.0000 -244.82742 -237.02267 7.80475 2.49713 -236.02060 688.34424
|
|
980.0000 -244.78115 -237.36066 7.42049 2.47307 -236.53207 709.74888
|
|
985.0000 -245.41788 -237.15979 8.25809 2.42562 -237.54072 646.00310
|
|
990.0000 -246.22862 -237.55318 8.67543 2.43573 -237.32577 641.72027
|
|
995.0000 -245.13264 -236.48295 8.64969 2.47062 -236.58411 669.90231
|
|
1000.0000 -242.85856 -233.09869 9.75987 2.58292 -234.19712 755.07794
|
|
MELTING PROCESS: loop number 5 T-loop= 807.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 807.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.45750 -2.12131 -10.41784
|
|
force_rgl> df(natom) 2.50777 -1.62569 1.97252
|
|
1005.0000 -241.29813 -230.92657 10.37155 2.70876 -231.52237 845.71917
|
|
1010.0000 -241.71386 -231.41771 10.29615 2.71757 -231.33502 811.31249
|
|
1015.0000 -243.08398 -232.75176 10.33223 2.71703 -231.34648 818.57812
|
|
1020.0000 -241.47560 -233.22399 8.25161 2.65371 -232.69243 797.87478
|
|
1025.0000 -242.63805 -232.88858 9.74947 2.61741 -233.46391 769.89096
|
|
1030.0000 -240.39309 -230.89928 9.49381 2.67818 -232.17217 778.39446
|
|
1035.0000 -238.88120 -227.11105 11.77015 2.80504 -229.47562 886.61466
|
|
1040.0000 -241.11088 -229.98875 11.12214 2.84425 -228.64223 897.29443
|
|
1045.0000 -240.58495 -230.55012 10.03483 2.72808 -231.11164 805.79111
|
|
1050.0000 -240.52620 -229.97587 10.55032 2.78629 -229.87428 851.42282
|
|
1055.0000 -241.86930 -231.09512 10.77419 2.69055 -231.90941 814.97702
|
|
1060.0000 -241.71566 -231.69691 10.01875 2.75156 -230.61244 834.41307
|
|
1065.0000 -241.04623 -230.85761 10.18862 2.70902 -231.51670 823.08384
|
|
1070.0000 -241.13858 -231.88387 9.25471 2.68418 -232.04480 802.10334
|
|
1075.0000 -242.92762 -233.27738 9.65024 2.63686 -233.05054 799.35629
|
|
1080.0000 -241.80041 -231.40338 10.39703 2.63606 -233.06754 786.02056
|
|
1085.0000 -242.04108 -231.24062 10.80047 2.69362 -231.84400 816.73121
|
|
1090.0000 -242.45789 -232.45711 10.00078 2.68415 -232.04544 803.46221
|
|
1095.0000 -241.14329 -230.67120 10.47209 2.72669 -231.14116 838.74978
|
|
1100.0000 -240.07636 -228.22886 11.84750 2.80481 -229.48062 881.66286
|
|
1105.0000 -242.47730 -232.64398 9.83331 2.75080 -230.62872 836.03798
|
|
1110.0000 -241.40752 -231.07363 10.33390 2.69557 -231.80267 807.60208
|
|
1115.0000 -242.51802 -232.03239 10.48563 2.72737 -231.12662 815.02494
|
|
1120.0000 -241.87329 -231.87238 10.00092 2.65626 -232.63814 795.99250
|
|
1125.0000 -241.13921 -230.88696 10.25225 2.71972 -231.28938 839.10747
|
|
1130.0000 -241.13632 -231.12508 10.01124 2.73719 -230.91799 859.27065
|
|
1135.0000 -241.60663 -231.88185 9.72477 2.70500 -231.60216 835.68843
|
|
1140.0000 -243.30012 -232.41437 10.88575 2.61705 -233.47164 764.44324
|
|
1145.0000 -240.91394 -230.28550 10.62844 2.74117 -230.83326 840.30510
|
|
1150.0000 -241.62998 -230.95999 10.66999 2.75402 -230.56017 824.27554
|
|
1155.0000 -241.59630 -230.94043 10.65587 2.75746 -230.48715 815.30855
|
|
1160.0000 -241.09250 -231.43144 9.66106 2.69267 -231.86423 788.52115
|
|
1165.0000 -244.07717 -234.21055 9.86662 2.60997 -233.62208 754.24336
|
|
1170.0000 -242.75296 -233.50256 9.25040 2.59864 -233.86304 751.39883
|
|
1175.0000 -240.69724 -230.60670 10.09054 2.67649 -232.20828 790.23071
|
|
1180.0000 -242.43595 -232.09041 10.34554 2.72985 -231.07404 840.29998
|
|
1185.0000 -241.17882 -231.55807 9.62076 2.70192 -231.66768 850.74202
|
|
1190.0000 -241.17524 -230.33266 10.84259 2.72042 -231.27449 818.48988
|
|
1195.0000 -241.39067 -230.48115 10.90952 2.73798 -230.90107 832.44024
|
|
1200.0000 -241.49744 -231.50440 9.99304 2.72142 -231.25325 811.92300
|
|
1205.0000 -240.13229 -229.38395 10.74835 2.77404 -230.13457 862.59370
|
|
1210.0000 -243.37953 -233.09804 10.28149 2.68564 -232.01363 803.51794
|
|
1215.0000 -242.46728 -232.83484 9.63245 2.60771 -233.67010 752.70306
|
|
1220.0000 -240.15424 -231.42703 8.72721 2.69385 -231.83921 803.87407
|
|
1225.0000 -242.11022 -232.60902 9.50120 2.71993 -231.28488 816.88380
|
|
1230.0000 -243.51606 -233.65064 9.86542 2.62801 -233.23874 748.34723
|
|
1235.0000 -242.19898 -232.21619 9.98279 2.65728 -232.61653 814.50017
|
|
1240.0000 -240.95878 -232.79220 8.16658 2.65912 -232.57734 785.26326
|
|
1245.0000 -242.65202 -233.22224 9.42978 2.65358 -232.69525 787.32612
|
|
1250.0000 -241.48477 -231.37747 10.10730 2.73040 -231.06227 834.18570
|
|
MELTING PROCESS: loop number 6 T-loop= 907.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 907.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.30963 -2.07614 1.18646
|
|
force_rgl> df(natom) 1.93017 -0.48788 4.29955
|
|
1255.0000 -242.33118 -231.09186 11.23932 2.71295 -231.43317 828.05628
|
|
1260.0000 -239.26062 -227.84263 11.41799 2.82391 -229.07454 895.52996
|
|
1265.0000 -240.53969 -229.43173 11.10796 2.85940 -228.32021 924.77665
|
|
1270.0000 -241.81413 -231.18515 10.62898 2.81448 -229.27515 887.67197
|
|
1275.0000 -239.91705 -227.92369 11.99336 2.81111 -229.34665 865.87451
|
|
1280.0000 -238.74634 -227.97848 10.76786 2.86212 -228.26236 899.20474
|
|
1285.0000 -241.80813 -228.98400 12.82413 2.86691 -228.16064 937.88386
|
|
1290.0000 -240.53551 -229.79770 10.73781 2.80462 -229.48472 884.78881
|
|
1295.0000 -239.70157 -227.99744 11.70413 2.80031 -229.57624 863.47214
|
|
1300.0000 -239.74501 -228.15042 11.59459 2.80717 -229.43043 878.49359
|
|
1305.0000 -239.42790 -226.20842 13.21949 2.84123 -228.70638 902.36218
|
|
1310.0000 -239.29343 -229.01155 10.28188 2.95905 -226.20202 958.10475
|
|
1315.0000 -238.63259 -228.00321 10.62939 2.82248 -229.10494 890.93248
|
|
1320.0000 -237.70511 -225.86998 11.83513 2.94133 -226.57867 976.50665
|
|
1325.0000 -238.72295 -225.83813 12.88482 2.95609 -226.26492 965.89775
|
|
1330.0000 -239.42833 -226.83265 12.59569 2.94471 -226.50698 957.47191
|
|
1335.0000 -238.82555 -227.93335 10.89220 2.88778 -227.71702 942.11194
|
|
1340.0000 -239.38991 -228.09081 11.29911 2.85314 -228.45333 911.50375
|
|
1345.0000 -240.05802 -226.90381 13.15420 2.88601 -227.75456 904.73687
|
|
1350.0000 -239.38222 -227.16079 12.22143 2.94113 -226.58293 967.72595
|
|
1355.0000 -239.71930 -227.38913 12.33018 2.93330 -226.74933 962.44354
|
|
1360.0000 -236.53927 -225.63056 10.90871 2.90305 -227.39247 943.92983
|
|
1365.0000 -239.14132 -226.79451 12.34682 2.93520 -226.70902 932.31305
|
|
1370.0000 -238.97179 -228.28355 10.68824 2.88683 -227.73726 891.36559
|
|
1375.0000 -236.61137 -226.33956 10.27181 2.90584 -227.33313 917.64435
|
|
1380.0000 -238.20774 -226.55629 11.65145 2.89984 -227.46062 910.86479
|
|
1385.0000 -239.56663 -228.78066 10.78598 2.93461 -226.72148 917.76506
|
|
1390.0000 -240.26386 -228.78694 11.47692 2.80504 -229.47578 867.94136
|
|
1395.0000 -239.69725 -228.23993 11.45732 2.88618 -227.75103 924.35688
|
|
1400.0000 -240.34537 -228.55151 11.79385 2.89265 -227.61358 947.36927
|
|
1405.0000 -239.05717 -228.72936 10.32782 2.82502 -229.05099 870.95744
|
|
1410.0000 -239.51345 -228.51499 10.99846 2.87979 -227.88678 906.18329
|
|
1415.0000 -238.96686 -228.17795 10.78892 2.85831 -228.34350 898.38511
|
|
1420.0000 -240.29375 -228.68053 11.61322 2.83864 -228.76149 895.88584
|
|
1425.0000 -240.00497 -228.51824 11.48673 2.84070 -228.71776 902.94344
|
|
1430.0000 -238.59358 -227.11767 11.47591 2.87487 -227.99136 909.67608
|
|
1435.0000 -240.44546 -226.78312 13.66234 2.92344 -226.95896 954.71803
|
|
1440.0000 -241.41496 -229.63255 11.78241 2.83221 -228.89812 879.73737
|
|
1445.0000 -240.90813 -226.70617 14.20196 2.86073 -228.29207 888.92456
|
|
1450.0000 -241.95576 -230.21509 11.74067 2.84254 -228.67856 882.75584
|
|
1455.0000 -241.39339 -230.78933 10.60406 2.72405 -231.19733 838.05837
|
|
1460.0000 -240.52320 -229.40097 11.12222 2.77568 -230.09991 858.08711
|
|
1465.0000 -240.95738 -230.89388 10.06350 2.74085 -230.84021 845.57475
|
|
1470.0000 -238.89780 -228.00699 10.89080 2.78685 -229.86247 870.44147
|
|
1475.0000 -240.37411 -228.06188 12.31223 2.87146 -228.06396 886.20253
|
|
1480.0000 -239.26482 -227.84217 11.42265 2.87868 -227.91044 923.53114
|
|
1485.0000 -238.12065 -226.52080 11.59985 2.93076 -226.80336 928.45610
|
|
1490.0000 -240.76941 -227.32131 13.44810 2.93181 -226.78106 948.45359
|
|
1495.0000 -237.05293 -226.54339 10.50953 2.94984 -226.39773 965.50896
|
|
1500.0000 -238.59401 -226.59478 11.99924 2.89384 -227.58812 934.47189
|
|
MELTING PROCESS: loop number 7 T-loop= 1007.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1007.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.10136 1.39119 -2.58075
|
|
force_rgl> df(natom) -1.04893 -2.56878 -3.10385
|
|
1505.0000 -237.10023 -224.76043 12.33981 3.00438 -225.23856 999.58968
|
|
1510.0000 -239.51464 -226.26433 13.25031 2.98898 -225.56581 959.30554
|
|
1515.0000 -238.10663 -227.29514 10.81149 2.98052 -225.74579 967.72309
|
|
1520.0000 -241.15704 -228.56760 12.58945 2.92269 -226.97495 941.11148
|
|
1525.0000 -237.21717 -225.39737 11.81980 2.98876 -225.57046 1004.51878
|
|
1530.0000 -238.20255 -224.28126 13.92130 3.00571 -225.21033 995.68840
|
|
1535.0000 -240.31940 -227.29881 13.02059 3.03833 -224.51690 1031.29656
|
|
1540.0000 -240.52635 -227.20744 13.31890 2.88195 -227.84098 902.93112
|
|
1545.0000 -237.75962 -225.64357 12.11606 2.97126 -225.94255 996.76663
|
|
1550.0000 -237.84268 -223.45392 14.38875 3.06485 -223.95316 1043.32545
|
|
1555.0000 -237.16124 -224.63096 12.53028 3.00681 -225.18696 1022.80674
|
|
1560.0000 -237.89296 -224.88751 13.00545 3.08344 -223.55806 1049.44346
|
|
1565.0000 -235.64707 -222.44526 13.20181 3.05636 -224.13354 1043.21154
|
|
1570.0000 -236.72850 -224.22571 12.50279 3.05977 -224.06118 1037.37690
|
|
1575.0000 -237.64427 -224.57991 13.06436 2.99019 -225.54013 986.16781
|
|
1580.0000 -238.40606 -225.01823 13.38783 3.06114 -224.03210 1024.08335
|
|
1585.0000 -239.62861 -225.04864 14.57998 2.96533 -226.06848 973.78649
|
|
1590.0000 -237.77379 -222.93549 14.83830 3.02566 -224.78630 1044.75149
|
|
1595.0000 -234.83849 -222.45492 12.38357 3.11499 -222.88743 1067.18219
|
|
1600.0000 -236.19529 -222.13144 14.06385 3.14307 -222.29044 1079.95082
|
|
1605.0000 -237.00677 -224.46155 12.54522 3.05158 -224.23515 1024.86722
|
|
1610.0000 -237.99379 -223.84056 14.15323 3.05665 -224.12753 1017.90795
|
|
1615.0000 -236.49735 -224.40610 12.09125 2.94724 -226.45320 969.31751
|
|
1620.0000 -236.20523 -223.76297 12.44226 3.11487 -222.88996 1031.09617
|
|
1625.0000 -240.75887 -226.85135 13.90751 3.01579 -224.99605 1011.68790
|
|
1630.0000 -237.28130 -222.65200 14.62930 3.00230 -225.28274 1005.78768
|
|
1635.0000 -237.14616 -223.64194 13.50423 3.14271 -222.29813 1068.12899
|
|
1640.0000 -238.15862 -225.12586 13.03275 3.00152 -225.29926 997.11855
|
|
1645.0000 -236.98165 -223.64092 13.34073 3.04601 -224.35364 1030.29525
|
|
1650.0000 -238.36838 -225.26590 13.10248 2.98134 -225.72823 982.52771
|
|
1655.0000 -237.51901 -225.75027 11.76875 3.01295 -225.05627 996.55200
|
|
1660.0000 -238.35128 -225.68237 12.66891 2.98827 -225.58098 951.59285
|
|
1665.0000 -235.87955 -224.23424 11.64530 3.02556 -224.78840 984.52823
|
|
1670.0000 -236.43719 -223.52893 12.90826 3.11399 -222.90875 1049.44492
|
|
1675.0000 -236.35424 -223.87586 12.47839 3.07739 -223.68652 1021.55134
|
|
1680.0000 -237.93973 -224.63071 13.30902 3.04809 -224.30939 1027.75014
|
|
1685.0000 -236.65486 -222.97282 13.68204 3.04032 -224.47454 1019.21959
|
|
1690.0000 -237.23211 -224.07851 13.15360 3.09539 -223.30406 1044.85097
|
|
1695.0000 -237.79614 -224.94612 12.85002 2.95499 -226.28831 970.87671
|
|
1700.0000 -236.72314 -224.31527 12.40787 3.09409 -223.33156 1034.60545
|
|
1705.0000 -236.51126 -224.16426 12.34700 3.08659 -223.49110 1025.55272
|
|
1710.0000 -237.07837 -225.23605 11.84232 3.03168 -224.65818 1040.23176
|
|
1715.0000 -235.99819 -222.75332 13.24487 3.11341 -222.92090 1057.89089
|
|
1720.0000 -236.26496 -222.82755 13.43742 3.14480 -222.25385 1058.19272
|
|
1725.0000 -238.27407 -226.86670 11.40737 2.98608 -225.62760 992.73150
|
|
1730.0000 -239.43048 -226.08424 13.34624 2.91522 -227.13374 947.64682
|
|
1735.0000 -236.73331 -224.91988 11.81342 3.01331 -225.04868 1007.89224
|
|
1740.0000 -236.90737 -224.47112 12.43626 2.99807 -225.37272 1007.55258
|
|
1745.0000 -238.66996 -225.30524 13.36472 2.99900 -225.35286 985.09337
|
|
1750.0000 -238.50538 -228.06671 10.43867 2.95983 -226.18542 970.47301
|
|
MELTING PROCESS: loop number 8 T-loop= 1107.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1107.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.92592 -3.14238 -2.90338
|
|
force_rgl> df(natom) -1.83955 -0.60668 0.71066
|
|
1755.0000 -234.60250 -220.93293 13.66957 3.05936 -224.06985 1065.13722
|
|
1760.0000 -235.85176 -222.15934 13.69242 3.15579 -222.02019 1100.50479
|
|
1765.0000 -235.12938 -222.47146 12.65792 3.12325 -222.71190 1070.15809
|
|
1770.0000 -233.29813 -219.69862 13.59951 3.22479 -220.55349 1110.57785
|
|
1775.0000 -235.04967 -220.83754 14.21213 3.23894 -220.25278 1134.42510
|
|
1780.0000 -233.84467 -218.55181 15.29286 3.25932 -219.81949 1172.05205
|
|
1785.0000 -233.57629 -219.10695 14.46934 3.23845 -220.26309 1131.99680
|
|
1790.0000 -232.45665 -218.73031 13.72634 3.26701 -219.65613 1177.66543
|
|
1795.0000 -236.41432 -223.48852 12.92580 3.18942 -221.30521 1102.35511
|
|
1800.0000 -236.00341 -219.42230 16.58111 3.19480 -221.19099 1109.19081
|
|
1805.0000 -235.13911 -219.90295 15.23617 3.20225 -221.03256 1114.25236
|
|
1810.0000 -234.91730 -221.99992 12.91738 3.16846 -221.75081 1082.61019
|
|
1815.0000 -237.47431 -223.87637 13.59794 3.07431 -223.75219 1039.83519
|
|
1820.0000 -235.35594 -222.06955 13.28639 3.12282 -222.72105 1064.38002
|
|
1825.0000 -233.11229 -218.63575 14.47654 3.25577 -219.89503 1132.60859
|
|
1830.0000 -233.68485 -219.07935 14.60550 3.23605 -220.31407 1145.67961
|
|
1835.0000 -233.57711 -219.33039 14.24672 3.28053 -219.36873 1137.48075
|
|
1840.0000 -234.19857 -220.80293 13.39563 3.22994 -220.44409 1109.10415
|
|
1845.0000 -236.23275 -222.08791 14.14485 3.18324 -221.43659 1107.27603
|
|
1850.0000 -233.82121 -221.63201 12.18920 3.15828 -221.96729 1037.64265
|
|
1855.0000 -236.43576 -223.59797 12.83779 3.09866 -223.23441 1033.66277
|
|
1860.0000 -236.63284 -224.88524 11.74760 3.08171 -223.59490 1028.99438
|
|
1865.0000 -236.05039 -221.12730 14.92308 3.16037 -221.92284 1083.38660
|
|
1870.0000 -234.75421 -221.31690 13.43731 3.18867 -221.32127 1110.06192
|
|
1875.0000 -236.13437 -222.78091 13.35346 3.13453 -222.47212 1084.16235
|
|
1880.0000 -235.04851 -221.90015 13.14836 3.18902 -221.31386 1107.54810
|
|
1885.0000 -234.32147 -220.16575 14.15573 3.18875 -221.31950 1076.26406
|
|
1890.0000 -234.31744 -221.43307 12.88437 3.20710 -220.92958 1114.62031
|
|
1895.0000 -236.87100 -222.96196 13.90904 3.19086 -221.27470 1117.53212
|
|
1900.0000 -233.63380 -220.42587 13.20793 3.19288 -221.23169 1100.40018
|
|
1905.0000 -233.62719 -219.55739 14.06980 3.31100 -218.72092 1153.76966
|
|
1910.0000 -234.86299 -219.68723 15.17576 3.28563 -219.26030 1149.29491
|
|
1915.0000 -232.05564 -217.08905 14.96659 3.36711 -217.52829 1175.30301
|
|
1920.0000 -235.62264 -221.47087 14.15177 3.26705 -219.65518 1136.28644
|
|
1925.0000 -238.62694 -224.50753 14.11941 3.14490 -222.25168 1083.38172
|
|
1930.0000 -235.34744 -222.74942 12.59802 3.09825 -223.24317 1049.77929
|
|
1935.0000 -234.85829 -220.92341 13.93488 3.14612 -222.22572 1055.55797
|
|
1940.0000 -236.87098 -223.62477 13.24621 3.19004 -221.29219 1115.54048
|
|
1945.0000 -236.07298 -223.96249 12.11049 3.07579 -223.72072 1039.52317
|
|
1950.0000 -236.86514 -224.03636 12.82878 3.07232 -223.79442 1042.92734
|
|
1955.0000 -237.33294 -221.16312 16.16982 3.16051 -221.91988 1080.09616
|
|
1960.0000 -236.13993 -222.23074 13.90918 3.15136 -222.11422 1073.92070
|
|
1965.0000 -237.69165 -224.34234 13.34930 3.09909 -223.22541 1061.70403
|
|
1970.0000 -237.21559 -223.85764 13.35795 3.10489 -223.10213 1039.80951
|
|
1975.0000 -236.64009 -222.25267 14.38742 3.12885 -222.59278 1074.57058
|
|
1980.0000 -233.47953 -218.10435 15.37518 3.20911 -220.88687 1110.48560
|
|
1985.0000 -236.93920 -220.89740 16.04181 3.21009 -220.86603 1119.36762
|
|
1990.0000 -237.42024 -222.89290 14.52735 3.19895 -221.10273 1121.48473
|
|
1995.0000 -234.86421 -221.49780 13.36642 3.14234 -222.30605 1085.10844
|
|
2000.0000 -237.70242 -223.79133 13.91109 3.07658 -223.70387 1028.27874
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 51.1060819 [s].
|
|
main_MD> Deallocating global variables
|