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_69.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 = 69 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: 69 6900
|
|
main_MD> Size of nv and nvoiz: 69 6900
|
|
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 = 69
|
|
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> 4.8943392009956198E-002 1.4757825966730637E-002 -4.6479026639653523E-004 initial drift of cluster / NP1 for coalescence
|
|
init> 0.33470692452992801 0.35508128018511720 0.29020715050580553 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9265955336647217E-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) -1.66946 1.30120 -0.03135
|
|
force_rgl> df(natom) 1.52720 1.09350 2.27730
|
|
preparo> THERMALIZATION PROCESS AT 321.06928685588929
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -173.13943977437353 3.0289344572679324 -176.16837423164145 3.8424346098550523E-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= 422.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 422.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.70904 -1.55330 -2.16686
|
|
force_rgl> df(natom) 1.01236 1.69690 0.03977
|
|
5.0000 -174.94124 -170.84299 4.09825 1.89473 -171.67530 393.81386
|
|
10.0000 -174.84212 -171.05260 3.78951 1.94991 -170.74691 436.86527
|
|
15.0000 -175.84161 -172.01369 3.82792 1.90652 -171.47686 401.02711
|
|
20.0000 -174.63722 -171.20034 3.43688 1.89062 -171.74435 387.91296
|
|
25.0000 -174.96819 -171.62977 3.33843 1.92395 -171.18368 420.89270
|
|
30.0000 -175.07090 -170.70359 4.36731 1.92656 -171.13982 424.65121
|
|
35.0000 -174.73767 -171.23767 3.50000 1.92845 -171.10794 433.25083
|
|
40.0000 -175.75096 -171.58930 4.16165 1.90223 -171.54916 418.34078
|
|
45.0000 -175.01468 -171.75270 3.26198 1.87853 -171.94772 383.75366
|
|
50.0000 -174.56562 -171.28706 3.27856 1.91032 -171.41296 406.49394
|
|
55.0000 -174.73097 -170.87387 3.85710 1.92848 -171.10752 429.07360
|
|
60.0000 -174.69407 -171.39100 3.30307 1.91979 -171.25370 420.64004
|
|
65.0000 -175.58686 -172.49980 3.08706 1.86393 -172.19347 372.05990
|
|
70.0000 -175.16633 -171.96771 3.19862 1.90397 -171.51985 412.33389
|
|
75.0000 -174.90877 -170.80158 4.10719 1.92718 -171.12931 422.24479
|
|
80.0000 -175.04800 -170.76262 4.28538 1.93586 -170.98325 434.50466
|
|
85.0000 -174.50207 -170.42713 4.07494 1.94363 -170.85263 428.45701
|
|
90.0000 -174.75565 -170.98884 3.76680 1.93495 -170.99871 419.65002
|
|
95.0000 -174.13605 -170.66733 3.46872 1.91548 -171.32612 404.74452
|
|
100.0000 -175.20522 -170.22710 4.97812 1.96777 -170.44647 459.77806
|
|
105.0000 -174.52264 -170.61658 3.90606 1.96521 -170.48955 470.57839
|
|
110.0000 -174.88285 -171.76624 3.11662 1.92269 -171.20490 432.05973
|
|
115.0000 -174.91280 -170.82648 4.08632 1.91427 -171.34661 426.40619
|
|
120.0000 -173.92321 -170.15105 3.77216 1.96295 -170.52765 464.76577
|
|
125.0000 -175.01366 -171.31888 3.69478 1.94905 -170.76145 439.25835
|
|
130.0000 -174.97306 -170.87163 4.10143 1.94610 -170.81115 433.70506
|
|
135.0000 -175.94619 -172.38736 3.55883 1.90198 -171.55334 418.22218
|
|
140.0000 -175.56782 -172.07841 3.48941 1.88380 -171.85913 408.13331
|
|
145.0000 -176.09731 -171.89235 4.20496 1.89620 -171.65049 416.80250
|
|
150.0000 -175.96132 -172.15943 3.80190 1.88340 -171.86579 406.82034
|
|
155.0000 -175.48850 -171.49614 3.99236 1.89883 -171.60635 421.32250
|
|
160.0000 -175.36051 -171.46520 3.89530 1.91963 -171.25642 434.44415
|
|
165.0000 -174.62725 -170.83102 3.79623 1.94064 -170.90285 451.44627
|
|
170.0000 -175.73504 -171.79840 3.93664 1.92008 -171.24877 430.56976
|
|
175.0000 -176.01165 -172.55414 3.45752 1.84861 -172.45110 373.76149
|
|
180.0000 -175.65856 -172.10635 3.55221 1.84745 -172.47069 375.29427
|
|
185.0000 -175.37866 -171.20453 4.17413 1.90484 -171.50514 417.65121
|
|
190.0000 -175.09791 -171.82425 3.27366 1.90187 -171.55516 414.48153
|
|
195.0000 -175.34474 -171.41773 3.92701 1.88838 -171.78205 405.01386
|
|
200.0000 -174.75982 -171.19775 3.56207 1.92298 -171.19999 425.05464
|
|
205.0000 -175.26372 -171.67876 3.58496 1.90046 -171.57889 420.38034
|
|
210.0000 -174.82376 -171.05965 3.76411 1.91425 -171.34686 435.29584
|
|
215.0000 -175.77842 -172.14216 3.63627 1.87977 -171.92698 400.61504
|
|
220.0000 -174.98362 -170.97188 4.01174 1.89104 -171.73729 409.13644
|
|
225.0000 -175.73520 -171.91331 3.82189 1.90141 -171.56291 414.66102
|
|
230.0000 -175.76828 -171.92996 3.83832 1.88038 -171.91670 398.02960
|
|
235.0000 -176.12447 -172.66489 3.45958 1.85517 -172.34071 383.71668
|
|
240.0000 -175.25958 -171.69251 3.56707 1.86479 -172.17893 390.12430
|
|
245.0000 -174.76681 -171.62094 3.14587 1.93338 -171.02497 450.71608
|
|
250.0000 -175.65832 -171.74619 3.91213 1.88211 -171.88754 402.31016
|
|
MELTING PROCESS: loop number 2 T-loop= 522.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 522.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.75282 -0.56702 0.04045
|
|
force_rgl> df(natom) -0.90025 0.07132 1.63381
|
|
255.0000 -174.27306 -170.31558 3.95748 1.93533 -170.99217 444.07081
|
|
260.0000 -174.61187 -169.58038 5.03149 1.99765 -169.94377 492.64515
|
|
265.0000 -173.69019 -169.28165 4.40854 2.03825 -169.26085 515.56775
|
|
270.0000 -174.37023 -169.57462 4.79561 2.03753 -169.27289 505.00914
|
|
275.0000 -173.06996 -168.52279 4.54717 2.03362 -169.33871 495.11877
|
|
280.0000 -173.47923 -168.77192 4.70731 2.07834 -168.58636 541.45640
|
|
285.0000 -172.20879 -167.36016 4.84863 2.13997 -167.54970 553.52957
|
|
290.0000 -172.58429 -167.80728 4.77701 2.13861 -167.57247 547.06994
|
|
295.0000 -172.20708 -167.56451 4.64257 2.12276 -167.83910 508.50185
|
|
300.0000 -173.28830 -168.71775 4.57055 2.13404 -167.64931 532.80523
|
|
305.0000 -172.75065 -167.91785 4.83280 2.09375 -168.32719 498.81049
|
|
310.0000 -173.00484 -168.45656 4.54828 2.11510 -167.96808 515.71185
|
|
315.0000 -172.92901 -168.43237 4.49664 2.08432 -168.48576 502.78432
|
|
320.0000 -172.84767 -167.43462 5.41305 2.11388 -167.98851 531.80970
|
|
325.0000 -171.94482 -167.30937 4.63545 2.12547 -167.79348 536.52802
|
|
330.0000 -172.26596 -167.77406 4.49190 2.13084 -167.70328 538.43509
|
|
335.0000 -172.42086 -167.97541 4.44545 2.11081 -168.04020 520.36839
|
|
340.0000 -171.87167 -168.19811 3.67356 2.14371 -167.48671 538.57727
|
|
345.0000 -173.72594 -168.42133 5.30461 2.11538 -167.96325 525.75006
|
|
350.0000 -172.55710 -168.18646 4.37064 2.09819 -168.25240 495.54395
|
|
355.0000 -171.95807 -167.88993 4.06814 2.11277 -168.00714 502.63553
|
|
360.0000 -172.59280 -167.15229 5.44051 2.13251 -167.67512 559.51613
|
|
365.0000 -172.61490 -166.95682 5.65808 2.19947 -166.54866 576.50308
|
|
370.0000 -173.49500 -168.69530 4.79970 2.16545 -167.12093 592.53840
|
|
375.0000 -172.98214 -167.53399 5.44815 2.10695 -168.10514 543.82165
|
|
380.0000 -172.63182 -168.22452 4.40730 2.08584 -168.46032 521.73623
|
|
385.0000 -172.31944 -168.17185 4.14759 2.11220 -168.01680 515.52951
|
|
390.0000 -172.76578 -166.74678 6.01900 2.16255 -167.16975 566.92793
|
|
395.0000 -173.40985 -168.46712 4.94272 2.14392 -167.48320 606.73458
|
|
400.0000 -173.86266 -169.53526 4.32740 2.07974 -168.56286 542.96949
|
|
405.0000 -174.28254 -169.22771 5.05484 2.05194 -169.03062 525.40304
|
|
410.0000 -174.00536 -169.58452 4.42084 2.03186 -169.36835 503.01653
|
|
415.0000 -172.82112 -168.61338 4.20773 2.08483 -168.47724 518.88542
|
|
420.0000 -173.22644 -168.70378 4.52266 2.09106 -168.37243 539.58663
|
|
425.0000 -172.49197 -168.26105 4.23092 2.08374 -168.49564 538.80465
|
|
430.0000 -171.62984 -167.23129 4.39855 2.13695 -167.60039 560.37075
|
|
435.0000 -172.27056 -166.81843 5.45214 2.20484 -166.45825 600.42807
|
|
440.0000 -172.62765 -168.04663 4.58102 2.14500 -167.46497 533.75432
|
|
445.0000 -171.61938 -167.53068 4.08870 2.15673 -167.26769 565.65857
|
|
450.0000 -172.88835 -167.85988 5.02846 2.15585 -167.28240 555.52028
|
|
455.0000 -173.16510 -168.33333 4.83177 2.11904 -167.90176 526.29208
|
|
460.0000 -173.01525 -167.64294 5.37230 2.10893 -168.07177 545.30493
|
|
465.0000 -172.95105 -167.94082 5.01024 2.11238 -168.01368 546.56647
|
|
470.0000 -173.23204 -168.48142 4.75063 2.08790 -168.42566 517.25677
|
|
475.0000 -172.55968 -168.03060 4.52908 2.11571 -167.95773 535.43221
|
|
480.0000 -172.74290 -168.25875 4.48416 2.10591 -168.12262 515.91599
|
|
485.0000 -172.80408 -167.38176 5.42231 2.12602 -167.78431 539.33311
|
|
490.0000 -172.50848 -167.51306 4.99542 2.16680 -167.09821 558.51889
|
|
495.0000 -172.22920 -167.50804 4.72116 2.13503 -167.63276 536.80835
|
|
500.0000 -172.87056 -168.31204 4.55852 2.09050 -168.38180 515.55311
|
|
MELTING PROCESS: loop number 3 T-loop= 622.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 622.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.37872 -0.23632 -0.98270
|
|
force_rgl> df(natom) -1.55746 -1.01871 -2.69260
|
|
505.0000 -172.90490 -167.03659 5.86831 2.12826 -167.74656 552.27793
|
|
510.0000 -172.83643 -167.61797 5.21846 2.14510 -167.46339 569.95495
|
|
515.0000 -171.49067 -166.52316 4.96751 2.18576 -166.77927 613.06604
|
|
520.0000 -172.47223 -167.21698 5.25525 2.20543 -166.44837 615.63281
|
|
525.0000 -171.37055 -166.22944 5.14111 2.17650 -166.93502 563.10887
|
|
530.0000 -171.00943 -166.55494 4.45449 2.22416 -166.13324 589.82754
|
|
535.0000 -171.29372 -164.97679 6.31693 2.27377 -165.29881 627.81989
|
|
540.0000 -170.37082 -165.46279 4.90803 2.30839 -164.71633 669.95958
|
|
545.0000 -171.01527 -165.04483 5.97044 2.29025 -165.02149 618.31310
|
|
550.0000 -170.36713 -165.48343 4.88370 2.29274 -164.97951 618.62714
|
|
555.0000 -171.60336 -166.51738 5.08598 2.20382 -166.47540 580.31953
|
|
560.0000 -171.56059 -166.87694 4.68364 2.22407 -166.13486 593.71250
|
|
565.0000 -170.85418 -165.99154 4.86263 2.23427 -165.96317 601.85556
|
|
570.0000 -170.98640 -165.72261 5.26379 2.24099 -165.85012 613.77816
|
|
575.0000 -171.69173 -166.46460 5.22712 2.24584 -165.76856 619.93696
|
|
580.0000 -171.59106 -166.44595 5.14511 2.22147 -166.17862 630.08837
|
|
585.0000 -171.95051 -166.02724 5.92328 2.20262 -166.49563 592.62118
|
|
590.0000 -171.84545 -166.74863 5.09681 2.23550 -165.94248 622.46379
|
|
595.0000 -171.48435 -166.62740 4.85696 2.18875 -166.72905 594.22727
|
|
600.0000 -171.56569 -166.81378 4.75191 2.16006 -167.21161 564.87599
|
|
605.0000 -171.49793 -165.26474 6.23319 2.21613 -166.26837 610.77137
|
|
610.0000 -170.67307 -165.77396 4.89911 2.25841 -165.55707 652.43180
|
|
615.0000 -169.48206 -164.23739 5.24467 2.29624 -164.92065 650.12493
|
|
620.0000 -171.11915 -164.78512 6.33403 2.29964 -164.86347 656.25677
|
|
625.0000 -171.46156 -165.16239 6.29916 2.26442 -165.45597 628.14259
|
|
630.0000 -170.85169 -165.01719 5.83450 2.28130 -165.17198 647.31658
|
|
635.0000 -172.06545 -166.63257 5.43288 2.24296 -165.81701 648.97643
|
|
640.0000 -171.99849 -166.60780 5.39070 2.15534 -167.29111 589.60894
|
|
645.0000 -172.06718 -166.84831 5.21887 2.20434 -166.46665 620.75366
|
|
650.0000 -172.93847 -166.99833 5.94014 2.16248 -167.17101 589.85797
|
|
655.0000 -170.45666 -165.85454 4.60212 2.19688 -166.59229 576.20610
|
|
660.0000 -171.32701 -165.38003 5.94697 2.24256 -165.82383 611.70434
|
|
665.0000 -170.98182 -165.38892 5.59290 2.30098 -164.84105 638.49491
|
|
670.0000 -170.91883 -164.95466 5.96417 2.27448 -165.28672 658.78573
|
|
675.0000 -170.61849 -165.16688 5.45161 2.26736 -165.40651 649.83953
|
|
680.0000 -171.99630 -165.79133 6.20497 2.24088 -165.85195 632.60941
|
|
685.0000 -170.70484 -166.09821 4.60664 2.23713 -165.91507 626.55805
|
|
690.0000 -172.70755 -166.79335 5.91420 2.21063 -166.36098 627.86487
|
|
695.0000 -171.26172 -166.27218 4.98955 2.16790 -167.07970 584.27385
|
|
700.0000 -171.07398 -165.37977 5.69421 2.25112 -165.67977 631.76604
|
|
705.0000 -171.37407 -165.40869 5.96539 2.28820 -165.05604 656.08364
|
|
710.0000 -171.45563 -165.88212 5.57351 2.21452 -166.29543 621.17309
|
|
715.0000 -171.35643 -165.69607 5.66036 2.27768 -165.23302 662.80492
|
|
720.0000 -170.86985 -165.90070 4.96914 2.24996 -165.69921 622.38276
|
|
725.0000 -171.36833 -165.17165 6.19668 2.28497 -165.11028 664.69703
|
|
730.0000 -171.69726 -165.65823 6.03903 2.25381 -165.63454 648.13391
|
|
735.0000 -171.28643 -166.04032 5.24611 2.24927 -165.71095 615.13078
|
|
740.0000 -171.63566 -166.06804 5.56762 2.22348 -166.14476 587.00520
|
|
745.0000 -171.44894 -166.12175 5.32719 2.27154 -165.33627 648.96273
|
|
750.0000 -172.73982 -167.33148 5.40834 2.17394 -166.97813 565.78258
|
|
MELTING PROCESS: loop number 4 T-loop= 722.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 722.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.93887 -1.26855 -3.93399
|
|
force_rgl> df(natom) 2.70815 -0.72509 0.21453
|
|
755.0000 -170.81042 -164.44808 6.36234 2.25183 -165.66788 639.25261
|
|
760.0000 -170.47634 -164.15088 6.32546 2.31203 -164.65505 683.05163
|
|
765.0000 -170.39253 -164.04895 6.34358 2.36585 -163.74962 695.85788
|
|
770.0000 -170.87548 -163.96784 6.90764 2.34479 -164.10401 690.00375
|
|
775.0000 -169.90953 -163.14136 6.76817 2.37719 -163.55889 701.78496
|
|
780.0000 -169.32608 -163.85258 5.47350 2.37650 -163.57058 693.85472
|
|
785.0000 -169.67872 -162.45144 7.22729 2.39622 -163.23873 719.89392
|
|
790.0000 -169.45663 -163.37304 6.08358 2.41526 -162.91852 725.35875
|
|
795.0000 -169.10513 -163.14118 5.96394 2.38225 -163.47383 706.27375
|
|
800.0000 -169.15105 -163.13163 6.01942 2.46503 -162.08111 762.39270
|
|
805.0000 -170.66156 -163.81209 6.84946 2.36951 -163.68816 689.97510
|
|
810.0000 -169.77707 -163.76157 6.01550 2.35736 -163.89249 668.77057
|
|
815.0000 -170.38051 -163.83270 6.54781 2.35413 -163.94685 673.20666
|
|
820.0000 -169.50300 -164.16125 5.34176 2.31621 -164.58482 655.61841
|
|
825.0000 -171.88907 -165.17866 6.71041 2.28828 -165.05466 646.56109
|
|
830.0000 -170.69870 -163.64189 7.05681 2.32522 -164.43326 689.98221
|
|
835.0000 -169.39963 -163.14116 6.25847 2.36807 -163.71235 703.57165
|
|
840.0000 -169.02770 -163.26068 5.76702 2.41464 -162.92892 720.55939
|
|
845.0000 -168.27222 -161.47986 6.79236 2.51346 -161.26652 766.37000
|
|
850.0000 -169.02486 -162.40983 6.61503 2.43535 -162.58043 727.36977
|
|
855.0000 -168.56200 -162.06448 6.49752 2.48293 -161.78005 806.99017
|
|
860.0000 -169.19610 -162.00566 7.19044 2.48049 -161.82117 777.04009
|
|
865.0000 -170.60051 -164.36500 6.23550 2.40866 -163.02952 716.09960
|
|
870.0000 -170.53039 -164.26548 6.26490 2.32970 -164.35777 692.22988
|
|
875.0000 -169.95497 -163.76420 6.19077 2.37276 -163.63346 707.58601
|
|
880.0000 -168.08668 -160.68537 7.40131 2.47366 -161.93597 797.92593
|
|
885.0000 -167.52878 -160.65363 6.87515 2.53481 -160.90723 799.09790
|
|
890.0000 -168.50064 -161.57396 6.92669 2.50383 -161.42846 808.24218
|
|
895.0000 -170.39505 -165.09924 5.29581 2.36318 -163.79457 706.28909
|
|
900.0000 -171.44064 -165.34513 6.09551 2.27687 -165.24652 653.28267
|
|
905.0000 -170.66998 -164.55628 6.11370 2.26135 -165.50761 650.34059
|
|
910.0000 -169.88392 -163.12800 6.75592 2.38208 -163.47671 733.06763
|
|
915.0000 -169.34106 -162.92750 6.41356 2.40567 -163.07983 716.25313
|
|
920.0000 -168.71220 -162.57673 6.13547 2.44191 -162.47016 744.32002
|
|
925.0000 -167.69216 -161.69345 5.99871 2.50688 -161.37720 800.13857
|
|
930.0000 -168.72626 -162.12938 6.59688 2.50268 -161.44782 766.16544
|
|
935.0000 -168.60907 -162.50759 6.10148 2.48760 -161.70155 757.10199
|
|
940.0000 -167.87784 -161.54500 6.33284 2.48020 -161.82592 753.70075
|
|
945.0000 -169.06282 -162.49922 6.56361 2.45088 -162.31917 734.86537
|
|
950.0000 -170.13001 -163.17861 6.95140 2.43564 -162.57569 740.52068
|
|
955.0000 -170.38596 -162.98755 7.39841 2.37898 -163.52876 707.68936
|
|
960.0000 -168.41738 -160.47121 7.94616 2.47776 -161.86696 793.37182
|
|
965.0000 -169.13131 -161.95878 7.17253 2.45921 -162.17916 757.92061
|
|
970.0000 -169.28658 -162.84244 6.44414 2.43811 -162.53399 761.20264
|
|
975.0000 -169.67030 -163.82809 5.84221 2.41014 -163.00463 731.16456
|
|
980.0000 -169.38903 -161.80381 7.58521 2.40098 -163.15864 704.79819
|
|
985.0000 -168.99619 -162.16368 6.83251 2.46775 -162.03544 767.10595
|
|
990.0000 -169.25674 -161.52565 7.73109 2.48884 -161.68057 792.93079
|
|
995.0000 -169.76637 -163.62414 6.14222 2.38225 -163.47378 709.53184
|
|
1000.0000 -170.32277 -163.77472 6.54805 2.37100 -163.66312 721.17055
|
|
MELTING PROCESS: loop number 5 T-loop= 822.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 822.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.26285 -0.61291 0.56789
|
|
force_rgl> df(natom) 1.08381 -0.76203 3.29154
|
|
1005.0000 -169.02886 -162.95942 6.06944 2.42103 -162.82135 750.69385
|
|
1010.0000 -169.06726 -162.08342 6.98384 2.45104 -162.31649 758.04824
|
|
1015.0000 -169.02771 -161.48360 7.54411 2.50324 -161.43842 798.70977
|
|
1020.0000 -168.07513 -160.41675 7.65839 2.55638 -160.54435 855.52022
|
|
1025.0000 -167.45748 -159.36404 8.09345 2.57116 -160.29576 845.28391
|
|
1030.0000 -168.68686 -160.37290 8.31396 2.55673 -160.53855 846.74182
|
|
1035.0000 -168.42450 -159.56505 8.85945 2.60550 -159.71802 854.55094
|
|
1040.0000 -168.07847 -161.15278 6.92569 2.55466 -160.57344 838.98036
|
|
1045.0000 -167.13148 -159.14208 7.98939 2.59210 -159.94344 847.30309
|
|
1050.0000 -166.79676 -159.46983 7.32693 2.63259 -159.26238 887.89108
|
|
1055.0000 -166.71257 -159.97880 6.73376 2.58732 -160.02389 846.56836
|
|
1060.0000 -167.41404 -160.89309 6.52095 2.54554 -160.72685 821.33454
|
|
1065.0000 -168.09372 -161.97249 6.12122 2.50060 -161.48274 786.99736
|
|
1070.0000 -168.00092 -160.98899 7.01193 2.50472 -161.41348 797.11530
|
|
1075.0000 -167.51163 -159.92761 7.58402 2.58185 -160.11598 865.22882
|
|
1080.0000 -167.86632 -160.54854 7.31778 2.58095 -160.13111 853.30563
|
|
1085.0000 -167.07593 -159.83543 7.24050 2.58278 -160.10036 852.25810
|
|
1090.0000 -166.47217 -158.38535 8.08682 2.69599 -158.19584 896.27131
|
|
1095.0000 -167.21962 -160.42160 6.79802 2.62286 -159.42602 877.33757
|
|
1100.0000 -170.00574 -161.58484 8.42090 2.56122 -160.46296 828.58740
|
|
1105.0000 -168.30505 -160.41980 7.88525 2.48265 -161.78469 765.89495
|
|
1110.0000 -169.02111 -161.54661 7.47451 2.55963 -160.48972 843.03027
|
|
1115.0000 -168.08277 -161.88757 6.19520 2.54347 -160.76164 840.27073
|
|
1120.0000 -167.62533 -161.38384 6.24149 2.50309 -161.44086 761.59618
|
|
1125.0000 -168.85100 -161.35488 7.49612 2.51556 -161.23115 794.56686
|
|
1130.0000 -169.29765 -161.45478 7.84287 2.49859 -161.51657 814.62558
|
|
1135.0000 -168.11004 -160.59821 7.51183 2.54747 -160.69432 834.07503
|
|
1140.0000 -166.53787 -158.94658 7.59129 2.56362 -160.42268 838.10841
|
|
1145.0000 -168.21992 -160.87321 7.34671 2.55458 -160.57477 816.76727
|
|
1150.0000 -167.73536 -161.30846 6.42691 2.52196 -161.12349 777.71394
|
|
1155.0000 -168.62613 -162.07469 6.55144 2.47461 -161.92004 757.92551
|
|
1160.0000 -168.36263 -161.57511 6.78752 2.47384 -161.93301 770.54558
|
|
1165.0000 -168.28839 -161.46672 6.82168 2.49689 -161.54527 798.42933
|
|
1170.0000 -166.59969 -159.47605 7.12363 2.55008 -160.65044 843.49520
|
|
1175.0000 -169.18520 -160.23084 8.95435 2.59056 -159.96945 853.64566
|
|
1180.0000 -169.84520 -162.65762 7.18759 2.48939 -161.67142 806.26600
|
|
1185.0000 -169.19702 -161.94353 7.25348 2.46168 -162.13754 791.03545
|
|
1190.0000 -168.60401 -160.58674 8.01727 2.49328 -161.60588 792.89542
|
|
1195.0000 -169.13104 -161.19383 7.93721 2.50096 -161.47680 802.44464
|
|
1200.0000 -168.48135 -161.04374 7.43761 2.51322 -161.27056 796.72597
|
|
1205.0000 -167.22114 -159.51554 7.70560 2.54910 -160.66685 808.78262
|
|
1210.0000 -166.41436 -159.71139 6.70297 2.61679 -159.52812 876.02561
|
|
1215.0000 -166.98114 -159.77553 7.20561 2.63417 -159.23580 861.54513
|
|
1220.0000 -167.16541 -160.03475 7.13066 2.56835 -160.34307 816.14994
|
|
1225.0000 -168.73271 -160.37623 8.35648 2.55729 -160.52912 809.46169
|
|
1230.0000 -166.69549 -160.60749 6.08800 2.51156 -161.29841 779.23398
|
|
1235.0000 -167.13275 -159.79469 7.33806 2.56317 -160.43024 815.29863
|
|
1240.0000 -168.27919 -160.18482 8.09436 2.60199 -159.77715 856.47059
|
|
1245.0000 -168.64264 -161.92457 6.71807 2.53947 -160.82884 793.31987
|
|
1250.0000 -167.52185 -160.01226 7.50960 2.53990 -160.82172 801.45098
|
|
MELTING PROCESS: loop number 6 T-loop= 922.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 922.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.58235 2.06086 -3.02254
|
|
force_rgl> df(natom) 0.49924 0.56338 3.15967
|
|
1255.0000 -167.88563 -159.04032 8.84530 2.51984 -161.15917 785.07360
|
|
1260.0000 -167.38157 -159.12254 8.25904 2.67633 -158.52646 881.89388
|
|
1265.0000 -166.21277 -159.42781 6.78496 2.64016 -159.13502 901.22972
|
|
1270.0000 -168.26387 -160.90442 7.35945 2.56226 -160.44555 823.70886
|
|
1275.0000 -167.85484 -159.04998 8.80486 2.58001 -160.14684 816.78287
|
|
1280.0000 -167.24744 -158.55208 8.69536 2.62640 -159.36650 844.71876
|
|
1285.0000 -165.96774 -156.79257 9.17517 2.74241 -157.41488 945.61310
|
|
1290.0000 -164.39476 -155.91633 8.47843 2.82829 -155.97007 1003.62714
|
|
1295.0000 -167.18486 -158.10759 9.07727 2.74740 -157.33092 986.60429
|
|
1300.0000 -167.21721 -160.57779 6.63942 2.65376 -158.90620 896.81535
|
|
1305.0000 -166.05074 -157.07283 8.97791 2.65049 -158.96126 889.30987
|
|
1310.0000 -164.50346 -156.32191 8.18154 2.76584 -157.02065 947.74325
|
|
1315.0000 -166.68973 -157.02414 9.66558 2.75746 -157.16165 954.07586
|
|
1320.0000 -165.76507 -158.01163 7.75345 2.71544 -157.86855 902.20315
|
|
1325.0000 -165.58876 -157.60218 7.98658 2.70940 -157.97012 923.02925
|
|
1330.0000 -164.85307 -155.72423 9.12883 2.77498 -156.86688 929.62895
|
|
1335.0000 -164.99592 -155.10269 9.89324 2.74683 -157.34044 968.99530
|
|
1340.0000 -163.89782 -154.96487 8.93295 2.91471 -154.51622 1066.21293
|
|
1345.0000 -165.11021 -156.74521 8.36500 2.80451 -156.37025 963.10549
|
|
1350.0000 -167.09408 -159.83493 7.25915 2.69621 -158.19202 903.99746
|
|
1355.0000 -168.51012 -159.80692 8.70319 2.62990 -159.30760 894.04695
|
|
1360.0000 -167.51730 -159.01116 8.50615 2.64194 -159.10503 898.65867
|
|
1365.0000 -166.59498 -159.09213 7.50286 2.65648 -158.86044 890.08441
|
|
1370.0000 -165.25296 -157.81641 7.43654 2.70931 -157.97168 954.01870
|
|
1375.0000 -165.59456 -157.18286 8.41170 2.77190 -156.91878 964.55895
|
|
1380.0000 -166.17644 -158.48447 7.69196 2.70591 -158.02887 923.15638
|
|
1385.0000 -166.41693 -158.07166 8.34527 2.65482 -158.88845 901.94465
|
|
1390.0000 -166.18461 -156.28265 9.90196 2.72134 -157.76935 953.93525
|
|
1395.0000 -164.87498 -157.04056 7.83442 2.79708 -156.49517 969.28904
|
|
1400.0000 -165.17368 -155.66521 9.50846 2.78275 -156.73631 933.60685
|
|
1405.0000 -164.81896 -157.49845 7.32051 2.83812 -155.80480 1016.37325
|
|
1410.0000 -166.69554 -157.83645 8.85909 2.70744 -158.00319 915.69677
|
|
1415.0000 -167.63818 -159.10380 8.53438 2.67680 -158.51856 903.08119
|
|
1420.0000 -166.30424 -157.97307 8.33117 2.68425 -158.39327 921.66397
|
|
1425.0000 -165.87368 -157.86741 8.00627 2.69465 -158.21839 911.70106
|
|
1430.0000 -166.43863 -158.61412 7.82451 2.73494 -157.54045 936.93062
|
|
1435.0000 -167.92785 -159.89272 8.03514 2.70056 -158.11896 930.17481
|
|
1440.0000 -167.32772 -159.60532 7.72240 2.63591 -159.20656 892.56174
|
|
1445.0000 -166.83117 -159.15763 7.67354 2.64901 -158.98614 897.36816
|
|
1450.0000 -166.23419 -159.10921 7.12499 2.64865 -158.99210 898.79906
|
|
1455.0000 -166.44284 -157.93905 8.50379 2.65480 -158.88871 887.01660
|
|
1460.0000 -166.61798 -158.69477 7.92322 2.65643 -158.86137 915.76317
|
|
1465.0000 -167.88468 -159.04679 8.83789 2.61808 -159.50637 881.07714
|
|
1470.0000 -165.90478 -156.90649 8.99828 2.70268 -158.08323 915.38890
|
|
1475.0000 -165.91741 -156.68098 9.23643 2.80905 -156.29387 995.55593
|
|
1480.0000 -165.15226 -157.15424 7.99803 2.90821 -154.62571 1043.70761
|
|
1485.0000 -164.88071 -156.48805 8.39266 2.76021 -157.11536 946.51927
|
|
1490.0000 -163.42840 -154.67391 8.75449 2.85534 -155.51504 1038.81162
|
|
1495.0000 -166.18678 -157.47869 8.70809 2.80950 -156.28619 981.96932
|
|
1500.0000 -165.78723 -158.42070 7.36653 2.71631 -157.85387 934.02969
|
|
MELTING PROCESS: loop number 7 T-loop= 1022.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1022.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.33436 -0.01804 -2.54700
|
|
force_rgl> df(natom) -4.37014 -2.15997 -7.73714
|
|
1505.0000 -165.95031 -157.17280 8.77751 2.77180 -156.92045 979.06354
|
|
1510.0000 -166.26407 -158.64883 7.61524 2.71900 -157.80865 925.03211
|
|
1515.0000 -164.92880 -154.82747 10.10133 2.78615 -156.67909 943.86745
|
|
1520.0000 -163.75954 -154.53366 9.22588 2.84781 -155.64182 1018.79638
|
|
1525.0000 -162.45907 -152.12954 10.32953 3.05326 -152.18547 1187.29484
|
|
1530.0000 -163.09512 -154.74844 8.34668 2.99814 -153.11281 1129.91986
|
|
1535.0000 -164.57515 -156.04962 8.52553 2.83689 -155.82545 1014.97576
|
|
1540.0000 -164.90574 -155.09479 9.81095 2.89193 -154.89959 1068.81948
|
|
1545.0000 -163.75648 -155.52767 8.22881 2.87697 -155.15112 1036.17933
|
|
1550.0000 -163.80903 -153.67682 10.13221 2.86457 -155.35984 1014.08779
|
|
1555.0000 -163.75443 -154.46985 9.28458 2.97691 -153.46997 1124.06150
|
|
1560.0000 -163.15768 -153.98151 9.17617 2.93074 -154.24661 1113.03128
|
|
1565.0000 -161.87758 -151.95718 9.92041 2.96966 -153.59180 1098.23078
|
|
1570.0000 -163.64775 -154.05096 9.59678 3.00299 -153.03110 1120.11503
|
|
1575.0000 -162.99362 -153.19557 9.79805 2.95090 -153.90752 1104.01435
|
|
1580.0000 -163.29178 -154.85080 8.44098 2.89944 -154.77324 1068.88793
|
|
1585.0000 -166.56408 -156.03400 10.53008 2.86434 -155.36360 1004.66518
|
|
1590.0000 -165.77549 -156.55218 9.22331 2.79166 -156.58634 994.73684
|
|
1595.0000 -164.44004 -156.01533 8.42471 2.74699 -157.33785 960.68496
|
|
1600.0000 -165.20766 -156.83028 8.37738 2.78006 -156.78152 945.15081
|
|
1605.0000 -162.76534 -152.93818 9.82717 2.89354 -154.87250 1047.17626
|
|
1610.0000 -163.17038 -151.89225 11.27812 2.99980 -153.08485 1150.85170
|
|
1615.0000 -163.65983 -152.59218 11.06765 2.98097 -153.40168 1099.94087
|
|
1620.0000 -165.12882 -157.26465 7.86417 2.87757 -155.14103 1028.62935
|
|
1625.0000 -164.49912 -156.59753 7.90159 2.73070 -157.61193 944.71988
|
|
1630.0000 -164.25877 -154.54075 9.71802 2.82443 -156.03505 999.85766
|
|
1635.0000 -164.54387 -155.48650 9.05737 2.86679 -155.32251 991.96880
|
|
1640.0000 -164.38576 -155.19266 9.19310 2.87089 -155.25349 1039.82328
|
|
1645.0000 -165.42705 -155.72573 9.70132 2.86999 -155.26867 1042.42708
|
|
1650.0000 -164.05727 -155.69075 8.36653 2.88956 -154.93935 1012.26388
|
|
1655.0000 -162.91641 -153.96364 8.95277 2.91134 -154.57294 1049.06927
|
|
1660.0000 -164.53009 -154.28072 10.24936 2.96402 -153.68683 1115.93646
|
|
1665.0000 -165.39838 -156.55012 8.84826 2.84018 -155.77002 1029.49381
|
|
1670.0000 -166.95287 -157.96078 8.99209 2.72163 -157.76447 951.89930
|
|
1675.0000 -165.70840 -155.99728 9.71112 2.80727 -156.32379 984.54891
|
|
1680.0000 -163.05620 -154.90647 8.14973 2.90433 -154.69086 1075.56744
|
|
1685.0000 -165.09640 -154.97575 10.12064 2.88239 -155.05994 1026.19000
|
|
1690.0000 -164.56272 -155.85771 8.70501 2.85451 -155.52897 1009.80320
|
|
1695.0000 -165.86566 -157.18278 8.68288 2.83063 -155.93081 978.80858
|
|
1700.0000 -164.22240 -156.36045 7.86195 2.82482 -156.02843 1009.93406
|
|
1705.0000 -166.69457 -156.66365 10.03093 2.79281 -156.56700 954.07834
|
|
1710.0000 -164.11645 -155.03858 9.07787 2.77996 -156.78320 952.32949
|
|
1715.0000 -164.99911 -154.00947 10.98964 2.88066 -155.08903 1044.54682
|
|
1720.0000 -166.00013 -156.44598 9.55415 2.84000 -155.77313 1029.75591
|
|
1725.0000 -163.79808 -155.25346 8.54462 2.89681 -154.81745 1057.45640
|
|
1730.0000 -163.83959 -154.50917 9.33042 2.82875 -155.96234 1018.75272
|
|
1735.0000 -164.32811 -154.85750 9.47061 2.88768 -154.97108 1024.67797
|
|
1740.0000 -164.20475 -154.55347 9.65128 2.93721 -154.13771 1106.03681
|
|
1745.0000 -165.99696 -156.32023 9.67673 2.88839 -154.95911 1051.38326
|
|
1750.0000 -164.70190 -155.82971 8.87219 2.77500 -156.86660 987.41997
|
|
MELTING PROCESS: loop number 8 T-loop= 1122.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1122.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.66339 3.52908 1.87211
|
|
force_rgl> df(natom) -6.11735 -4.31136 -1.69746
|
|
1755.0000 -164.03410 -154.08172 9.95238 2.83348 -155.88277 1039.23332
|
|
1760.0000 -163.20516 -150.66009 12.54507 3.07248 -151.86209 1197.54447
|
|
1765.0000 -163.48762 -152.13053 11.35710 3.11278 -151.18419 1197.95985
|
|
1770.0000 -160.81677 -151.14462 9.67214 3.02107 -152.72695 1152.51197
|
|
1775.0000 -163.84232 -154.25318 9.58914 3.00742 -152.95661 1118.89531
|
|
1780.0000 -163.14242 -153.28728 9.85514 2.90604 -154.66206 1083.66587
|
|
1785.0000 -160.99170 -149.75723 11.23447 3.10557 -151.30545 1179.14397
|
|
1790.0000 -163.82965 -152.94367 10.88598 3.12355 -151.00294 1179.94241
|
|
1795.0000 -163.77554 -154.46751 9.30803 2.96627 -153.64892 1105.62100
|
|
1800.0000 -165.14735 -154.77202 10.37533 2.89651 -154.82242 1014.97639
|
|
1805.0000 -162.06567 -151.26274 10.80293 2.98277 -153.37139 1085.68639
|
|
1810.0000 -162.46041 -151.22053 11.23988 3.11209 -151.19580 1201.01575
|
|
1815.0000 -163.09407 -150.55637 12.53770 3.07952 -151.74378 1197.27308
|
|
1820.0000 -163.38424 -153.43887 9.94537 3.12843 -150.92092 1223.52159
|
|
1825.0000 -163.74256 -152.59706 11.14550 2.98745 -153.29259 1118.60252
|
|
1830.0000 -162.64940 -153.91534 8.73406 3.03069 -152.56515 1148.44104
|
|
1835.0000 -166.38514 -156.02694 10.35820 2.83851 -155.79814 1054.63752
|
|
1840.0000 -164.06803 -153.19752 10.87050 2.89574 -154.83547 1075.24974
|
|
1845.0000 -165.14972 -152.94705 12.20267 3.03862 -152.43182 1188.13109
|
|
1850.0000 -163.34833 -153.96099 9.38734 3.02711 -152.62537 1143.27516
|
|
1855.0000 -163.37516 -153.54157 9.83359 3.01227 -152.87506 1149.35851
|
|
1860.0000 -162.26653 -152.05529 10.21123 2.98403 -153.35009 1121.57010
|
|
1865.0000 -165.29789 -154.38708 10.91081 3.02493 -152.66212 1163.70463
|
|
1870.0000 -163.27352 -154.64139 8.63214 2.92609 -154.32488 1053.71089
|
|
1875.0000 -163.20964 -152.23204 10.97760 3.00634 -152.97483 1129.65124
|
|
1880.0000 -163.12496 -153.93841 9.18655 3.03569 -152.48106 1139.78963
|
|
1885.0000 -164.49547 -154.17713 10.31834 2.93037 -154.25287 1095.94516
|
|
1890.0000 -162.92702 -153.37364 9.55338 2.98456 -153.34123 1128.33757
|
|
1895.0000 -165.46186 -155.76234 9.69952 2.99682 -153.13494 1117.00198
|
|
1900.0000 -165.19434 -155.59987 9.59448 2.85904 -155.45282 1056.14150
|
|
1905.0000 -163.37847 -154.65693 8.72154 2.83472 -155.86190 997.20045
|
|
1910.0000 -162.65216 -151.76480 10.88736 3.06759 -151.94440 1158.27332
|
|
1915.0000 -163.31683 -154.55221 8.76461 3.02254 -152.70230 1102.58830
|
|
1920.0000 -162.13350 -151.18602 10.94748 3.02966 -152.58257 1136.80640
|
|
1925.0000 -157.75266 -147.46144 10.29122 3.24802 -148.90901 1248.66963
|
|
1930.0000 -160.22411 -149.29656 10.92754 3.28317 -148.31780 1282.84041
|
|
1935.0000 -161.84572 -150.56461 11.28111 3.20612 -149.61395 1272.12523
|
|
1940.0000 -162.76077 -150.65041 12.11035 3.15357 -150.49794 1245.16927
|
|
1945.0000 -163.96219 -151.95084 12.01135 3.07590 -151.80469 1149.14913
|
|
1950.0000 -164.14889 -154.40859 9.74030 3.02336 -152.68851 1108.39106
|
|
1955.0000 -161.59694 -152.71394 8.88300 2.97048 -153.57813 1105.91062
|
|
1960.0000 -161.51867 -153.48576 8.03291 2.99050 -153.24124 1111.56254
|
|
1965.0000 -163.17201 -152.02866 11.14335 3.00009 -153.07998 1108.92827
|
|
1970.0000 -161.66442 -153.11338 8.55104 3.04695 -152.29157 1167.14325
|
|
1975.0000 -164.00683 -152.96057 11.04626 3.08359 -151.67523 1183.49372
|
|
1980.0000 -164.36904 -153.98923 10.37981 3.02361 -152.68424 1148.43577
|
|
1985.0000 -158.73645 -149.91030 8.82616 2.97046 -153.57835 1096.56781
|
|
1990.0000 -163.12530 -154.81290 8.31241 2.98608 -153.31571 1123.59352
|
|
1995.0000 -165.56859 -155.94205 9.62654 2.87275 -155.22216 1050.95248
|
|
2000.0000 -163.17242 -152.45683 10.71559 2.88965 -154.93784 1035.17428
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 15.2289827 [s].
|
|
main_MD> Deallocating global variables
|