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_94.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 = 94 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: 94 9400
|
|
main_MD> Size of nv and nvoiz: 94 9400
|
|
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 = 94
|
|
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> 8.0628191974443278E-002 -2.4714834821887258E-002 7.0564845904435763E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.29630394529394344 0.32293108843911383 0.29537270052239678 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8688908061180978E-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) 2.61966 0.21833 0.24390
|
|
force_rgl> df(natom) -1.12283 -0.89210 1.48604
|
|
preparo> THERMALIZATION PROCESS AT 303.37270113622509
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -239.34195421573975 3.7101649579359912 -243.05211917367575 3.8588113003084853E-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= 403.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 403.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.70790 -0.31294 -0.18466
|
|
force_rgl> df(natom) 0.61832 -1.52637 0.01607
|
|
5.0000 -242.73690 -237.95033 4.78657 1.85792 -238.88988 352.63020
|
|
10.0000 -242.72560 -238.57469 4.15090 1.88408 -238.34898 374.20431
|
|
15.0000 -243.33333 -238.50528 4.82805 1.87269 -238.58448 363.65594
|
|
20.0000 -242.13437 -237.21342 4.92095 1.91674 -237.67392 399.32238
|
|
25.0000 -242.78069 -237.39109 5.38960 1.92504 -237.50229 401.00585
|
|
30.0000 -242.44986 -237.77414 4.67572 1.93166 -237.36533 407.78317
|
|
35.0000 -243.23523 -239.14938 4.08584 1.86554 -238.73233 356.46203
|
|
40.0000 -241.55581 -236.32994 5.22587 1.93062 -237.38692 409.11973
|
|
45.0000 -242.73770 -237.10392 5.63378 1.96189 -236.74051 431.24712
|
|
50.0000 -242.03622 -236.67091 5.36531 1.94039 -237.18490 414.75597
|
|
55.0000 -241.41547 -235.86687 5.54860 1.98019 -236.36213 446.36309
|
|
60.0000 -242.55627 -236.64507 5.91120 1.97422 -236.48543 437.28640
|
|
65.0000 -242.35909 -236.81883 5.54026 1.98589 -236.24437 452.80623
|
|
70.0000 -242.28071 -236.72271 5.55800 1.95506 -236.88158 421.98147
|
|
75.0000 -242.38850 -237.40773 4.98076 1.93693 -237.25644 418.85272
|
|
80.0000 -242.50156 -237.24388 5.25768 1.92166 -237.57220 407.92449
|
|
85.0000 -242.54330 -237.81204 4.73126 1.91502 -237.70937 398.35697
|
|
90.0000 -242.86811 -238.23080 4.63731 1.91731 -237.66203 402.83768
|
|
95.0000 -242.06612 -237.27231 4.79381 1.91192 -237.77359 394.89201
|
|
100.0000 -242.19827 -237.17823 5.02004 1.92641 -237.47396 404.15908
|
|
105.0000 -242.02051 -237.47855 4.54195 1.94346 -237.12138 413.49366
|
|
110.0000 -242.81139 -238.20563 4.60576 1.91492 -237.71144 395.59777
|
|
115.0000 -241.95655 -237.38496 4.57159 1.91424 -237.72548 397.02059
|
|
120.0000 -242.33343 -237.09878 5.23465 1.92182 -237.56879 402.37120
|
|
125.0000 -242.88957 -238.39720 4.49237 1.90612 -237.89344 391.80868
|
|
130.0000 -243.48355 -238.58019 4.90336 1.89510 -238.12127 382.22119
|
|
135.0000 -241.87183 -237.07450 4.79733 1.92430 -237.51749 404.90432
|
|
140.0000 -242.04201 -237.74700 4.29501 1.92190 -237.56718 398.24773
|
|
145.0000 -242.37314 -237.50453 4.86861 1.90431 -237.93074 391.93521
|
|
150.0000 -243.05074 -237.90611 5.14462 1.90539 -237.90843 388.39711
|
|
155.0000 -242.78454 -237.00911 5.77543 1.92378 -237.52828 406.48249
|
|
160.0000 -242.02865 -237.29143 4.73722 1.96937 -236.58590 440.28269
|
|
165.0000 -242.52296 -238.02260 4.50036 1.90133 -237.99245 385.19311
|
|
170.0000 -242.95897 -237.39319 5.56578 1.91539 -237.70168 399.39664
|
|
175.0000 -242.35684 -237.06507 5.29177 1.93525 -237.29122 411.02014
|
|
180.0000 -242.74875 -237.22282 5.52592 1.94103 -237.17171 418.32881
|
|
185.0000 -241.64789 -236.72797 4.91992 1.95142 -236.95690 428.66804
|
|
190.0000 -241.87525 -237.34598 4.52927 1.93550 -237.28609 415.29213
|
|
195.0000 -242.04210 -237.51001 4.53209 1.93617 -237.27224 416.32503
|
|
200.0000 -243.27609 -238.86455 4.41154 1.91665 -237.67579 395.02163
|
|
205.0000 -243.30807 -238.13725 5.17082 1.88900 -238.24743 376.71500
|
|
210.0000 -242.73536 -238.42704 4.30832 1.89960 -238.02828 387.66223
|
|
215.0000 -241.81159 -236.41767 5.39391 1.91810 -237.64580 400.02866
|
|
220.0000 -242.80650 -238.18321 4.62329 1.93977 -237.19765 414.98717
|
|
225.0000 -242.22725 -237.68744 4.53980 1.91291 -237.75314 396.70352
|
|
230.0000 -241.96553 -237.04790 4.91764 1.93280 -237.34192 410.49271
|
|
235.0000 -242.57897 -237.10562 5.47335 1.95654 -236.85112 426.85651
|
|
240.0000 -241.92917 -237.48242 4.44675 1.93389 -237.31926 412.55433
|
|
245.0000 -242.40676 -236.40973 5.99703 1.94612 -237.06648 426.49845
|
|
250.0000 -242.12044 -237.00459 5.11584 1.95245 -236.93565 426.50808
|
|
MELTING PROCESS: loop number 2 T-loop= 503.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 503.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.04609 -0.25603 0.24926
|
|
force_rgl> df(natom) -0.59872 0.18450 1.13952
|
|
255.0000 -240.88880 -234.46488 6.42392 2.02244 -235.48868 476.71078
|
|
260.0000 -239.66810 -235.02273 4.64537 2.06707 -234.56595 496.87940
|
|
265.0000 -241.40461 -235.39199 6.01262 2.03018 -235.32858 472.22204
|
|
270.0000 -241.26564 -234.46875 6.79689 2.02993 -235.33389 481.14636
|
|
275.0000 -240.94879 -234.50566 6.44314 2.05680 -234.77825 493.98994
|
|
280.0000 -240.72024 -234.17763 6.54260 2.07675 -234.36594 519.10832
|
|
285.0000 -241.39418 -234.88984 6.50434 2.07604 -234.38045 527.87290
|
|
290.0000 -241.15346 -234.69491 6.45855 2.05339 -234.84885 507.65020
|
|
295.0000 -240.16646 -233.10337 7.06308 2.08614 -234.17181 524.48381
|
|
300.0000 -240.24981 -233.85921 6.39060 2.14317 -232.99266 539.19026
|
|
305.0000 -240.37820 -234.37690 6.00130 2.07738 -234.35285 496.38835
|
|
310.0000 -241.60091 -235.46440 6.13651 2.07630 -234.37513 520.33148
|
|
315.0000 -240.41665 -234.14415 6.27250 2.07035 -234.49811 513.66893
|
|
320.0000 -240.75805 -234.55613 6.20193 2.08929 -234.10669 507.55954
|
|
325.0000 -241.29993 -233.44376 7.85617 2.12040 -233.46344 542.72718
|
|
330.0000 -239.82617 -234.50184 5.32433 2.08561 -234.18274 512.18625
|
|
335.0000 -242.04462 -236.14362 5.90100 2.03544 -235.21983 492.73555
|
|
340.0000 -240.11167 -234.39325 5.71842 2.02760 -235.38203 485.17847
|
|
345.0000 -240.76065 -235.04715 5.71349 2.05007 -234.91745 491.29906
|
|
350.0000 -241.80177 -235.31121 6.49056 2.05131 -234.89175 496.96978
|
|
355.0000 -242.21331 -236.21093 6.00238 2.02671 -235.40030 489.04234
|
|
360.0000 -242.16225 -236.33030 5.83195 1.97574 -236.45415 447.20025
|
|
365.0000 -241.22891 -234.69188 6.53704 2.00469 -235.85560 472.27320
|
|
370.0000 -241.13664 -235.74494 5.39171 2.03909 -235.14441 495.33806
|
|
375.0000 -241.07318 -234.08461 6.98857 2.02354 -235.46590 483.99520
|
|
380.0000 -241.25272 -235.04013 6.21259 2.05398 -234.83661 503.76720
|
|
385.0000 -241.22831 -234.45824 6.77007 2.04907 -234.93805 500.22548
|
|
390.0000 -241.39461 -234.94134 6.45327 2.04843 -234.95124 504.25362
|
|
395.0000 -241.59098 -234.94404 6.64694 2.06688 -234.56997 506.85931
|
|
400.0000 -239.92665 -233.69911 6.22754 2.07294 -234.44464 519.65474
|
|
405.0000 -240.85708 -235.39766 5.45941 2.05350 -234.84662 505.14073
|
|
410.0000 -240.05164 -234.54707 5.50457 2.05000 -234.91883 505.31775
|
|
415.0000 -241.83555 -235.02498 6.81057 2.05960 -234.72040 515.68923
|
|
420.0000 -241.97666 -235.50169 6.47497 2.05679 -234.77848 507.82362
|
|
425.0000 -240.86687 -235.03822 5.82866 2.04352 -235.05284 494.69421
|
|
430.0000 -239.44106 -233.99977 5.44129 2.07189 -234.46628 521.27806
|
|
435.0000 -241.47332 -234.23116 7.24217 2.09568 -233.97457 533.41440
|
|
440.0000 -240.02295 -233.73867 6.28429 2.10051 -233.87460 532.05290
|
|
445.0000 -240.10266 -234.46263 5.64004 2.09200 -234.05059 529.17445
|
|
450.0000 -241.05257 -233.76334 7.28923 2.09779 -233.93088 527.23718
|
|
455.0000 -239.88206 -234.33357 5.54849 2.09183 -234.05411 518.41334
|
|
460.0000 -241.26539 -234.63271 6.63268 2.07886 -234.32233 523.35397
|
|
465.0000 -241.82697 -235.06624 6.76073 2.05684 -234.77740 516.34275
|
|
470.0000 -241.39469 -235.41294 5.98175 2.05086 -234.90102 504.82711
|
|
475.0000 -241.16252 -235.18237 5.98015 2.02425 -235.45124 488.60495
|
|
480.0000 -240.61806 -234.43603 6.18203 2.06582 -234.59179 511.97725
|
|
485.0000 -241.22467 -235.67805 5.54663 2.05423 -234.83153 511.04880
|
|
490.0000 -240.77774 -234.40976 6.36799 2.03611 -235.20611 490.29878
|
|
495.0000 -241.08401 -235.35785 5.72616 2.04136 -235.09741 495.34555
|
|
500.0000 -240.03322 -233.96280 6.07042 2.07757 -234.34898 506.04748
|
|
MELTING PROCESS: loop number 3 T-loop= 603.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 603.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.31672 0.38208 1.15183
|
|
force_rgl> df(natom) -0.90277 -1.43217 1.90628
|
|
505.0000 -239.74280 -231.74432 7.99848 2.17485 -232.33768 582.15843
|
|
510.0000 -238.70450 -232.06364 6.64086 2.19887 -231.84115 606.40830
|
|
515.0000 -239.48801 -232.95126 6.53675 2.16251 -232.59289 550.98046
|
|
520.0000 -238.87983 -231.98632 6.89351 2.15160 -232.81843 551.17796
|
|
525.0000 -239.14202 -232.51941 6.62262 2.16950 -232.44842 572.77810
|
|
530.0000 -239.87388 -232.85114 7.02273 2.15173 -232.81564 555.55290
|
|
535.0000 -238.38437 -231.27118 7.11319 2.20256 -231.76485 579.84148
|
|
540.0000 -239.50821 -232.35832 7.14989 2.18549 -232.11775 569.18550
|
|
545.0000 -238.32836 -230.74158 7.58678 2.22517 -231.29757 588.66980
|
|
550.0000 -238.75131 -231.23443 7.51688 2.21424 -231.52351 596.84527
|
|
555.0000 -237.67858 -229.89029 7.78829 2.28705 -230.01813 620.65400
|
|
560.0000 -237.31425 -229.80533 7.50892 2.28551 -230.05002 590.47716
|
|
565.0000 -237.29191 -230.51749 6.77441 2.26717 -230.42908 589.65568
|
|
570.0000 -236.89383 -230.92686 5.96697 2.25929 -230.59198 547.57350
|
|
575.0000 -237.34786 -229.85894 7.48892 2.26751 -230.42216 560.90897
|
|
580.0000 -235.49328 -228.50185 6.99143 2.33039 -229.12210 605.56383
|
|
585.0000 -236.31365 -228.60730 7.70635 2.35303 -228.65405 603.50401
|
|
590.0000 -235.80137 -227.57851 8.22286 2.40297 -227.62159 650.30481
|
|
595.0000 -236.49418 -229.22052 7.27366 2.35781 -228.55521 642.68713
|
|
600.0000 -237.12322 -230.52622 6.59700 2.33119 -229.10568 609.22492
|
|
605.0000 -236.87652 -229.93275 6.94377 2.26694 -230.43391 569.24742
|
|
610.0000 -236.62571 -229.67197 6.95374 2.29141 -229.92811 578.28180
|
|
615.0000 -236.89991 -228.25592 8.64399 2.34733 -228.77205 623.75044
|
|
620.0000 -235.26112 -227.25747 8.00364 2.40701 -227.53816 675.76414
|
|
625.0000 -237.11275 -230.20989 6.90286 2.33459 -229.03540 607.61201
|
|
630.0000 -236.01169 -228.97111 7.04058 2.33702 -228.98516 607.85063
|
|
635.0000 -235.65821 -228.09279 7.56542 2.37125 -228.27743 642.35590
|
|
640.0000 -234.10166 -227.49458 6.60708 2.38842 -227.92241 621.18731
|
|
645.0000 -235.08411 -227.11960 7.96450 2.43533 -226.95259 659.75563
|
|
650.0000 -235.62255 -228.07092 7.55163 2.40969 -227.48279 634.05965
|
|
655.0000 -236.87840 -227.57358 9.30482 2.38811 -227.92884 638.91678
|
|
660.0000 -236.49155 -229.64826 6.84329 2.31611 -229.41742 600.31534
|
|
665.0000 -237.32772 -230.61818 6.70954 2.30583 -229.62997 583.35143
|
|
670.0000 -236.41941 -228.50097 7.91844 2.31534 -229.43332 579.67163
|
|
675.0000 -236.71988 -229.66121 7.05868 2.32483 -229.23713 590.22521
|
|
680.0000 -236.44213 -229.27981 7.16232 2.32690 -229.19425 602.09151
|
|
685.0000 -236.88013 -230.11804 6.76210 2.28740 -230.01085 570.68059
|
|
690.0000 -237.22813 -230.24255 6.98558 2.27706 -230.22471 580.46377
|
|
695.0000 -235.52329 -227.94137 7.58192 2.29788 -229.79432 594.25223
|
|
700.0000 -236.51390 -229.17219 7.34170 2.35961 -228.51812 623.89068
|
|
705.0000 -237.01397 -230.08783 6.92614 2.28240 -230.11433 588.91196
|
|
710.0000 -236.88481 -228.80636 8.07845 2.30194 -229.71034 583.19148
|
|
715.0000 -236.78123 -228.94047 7.84076 2.30576 -229.63129 600.06248
|
|
720.0000 -236.14151 -229.44948 6.69203 2.34133 -228.89604 626.01769
|
|
725.0000 -238.04955 -231.30418 6.74537 2.25192 -230.74446 581.69931
|
|
730.0000 -238.11155 -230.79824 7.31332 2.25852 -230.60797 595.41117
|
|
735.0000 -238.64939 -231.50958 7.13981 2.27371 -230.29389 582.15097
|
|
740.0000 -236.58937 -228.64416 7.94521 2.30255 -229.69771 586.99156
|
|
745.0000 -236.87033 -229.86226 7.00807 2.34735 -228.77146 607.33717
|
|
750.0000 -237.09887 -230.18277 6.91609 2.27912 -230.18208 571.44839
|
|
MELTING PROCESS: loop number 4 T-loop= 703.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 703.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.96872 -1.69395 -3.53581
|
|
force_rgl> df(natom) -1.77263 0.99570 -2.53874
|
|
755.0000 -235.25148 -227.23233 8.01915 2.34050 -228.91313 618.76688
|
|
760.0000 -235.85058 -226.68758 9.16300 2.45330 -226.58126 686.25572
|
|
765.0000 -233.67159 -225.83757 7.83401 2.45984 -226.44595 691.99413
|
|
770.0000 -234.15927 -225.95346 8.20581 2.49845 -225.64781 717.01157
|
|
775.0000 -235.26622 -227.62429 7.64193 2.44335 -226.78691 671.62686
|
|
780.0000 -234.06640 -226.08038 7.98602 2.42702 -227.12443 662.47366
|
|
785.0000 -235.48066 -226.80665 8.67401 2.49271 -225.76642 702.73254
|
|
790.0000 -235.29794 -227.61470 7.68324 2.43327 -226.99522 682.51092
|
|
795.0000 -235.31957 -226.83942 8.48015 2.41878 -227.29477 673.64273
|
|
800.0000 -235.12709 -226.50499 8.62210 2.44832 -226.68418 676.64613
|
|
805.0000 -234.56658 -226.01917 8.54741 2.48142 -225.99979 693.69291
|
|
810.0000 -233.57713 -226.25151 7.32562 2.47881 -226.05380 689.92994
|
|
815.0000 -235.18612 -226.85142 8.33469 2.42810 -227.10210 648.75128
|
|
820.0000 -235.19550 -226.95395 8.24155 2.42532 -227.15954 643.76969
|
|
825.0000 -234.12420 -225.40200 8.72220 2.46646 -226.30914 679.50627
|
|
830.0000 -234.24743 -227.21186 7.03557 2.49639 -225.69031 703.37055
|
|
835.0000 -235.18962 -226.74650 8.44312 2.42932 -227.07684 673.56648
|
|
840.0000 -233.87710 -224.48038 9.39672 2.49615 -225.69526 701.24498
|
|
845.0000 -233.88169 -224.63545 9.24624 2.53536 -224.88468 723.15444
|
|
850.0000 -233.28448 -225.53742 7.74706 2.51068 -225.39496 710.23787
|
|
855.0000 -234.64810 -226.88509 7.76301 2.44741 -226.70299 667.43045
|
|
860.0000 -235.37311 -227.02773 8.34538 2.44286 -226.79692 680.84888
|
|
865.0000 -235.71369 -226.91694 8.79675 2.43735 -226.91083 687.67991
|
|
870.0000 -234.42034 -226.26674 8.15360 2.42174 -227.23369 673.63926
|
|
875.0000 -233.30787 -223.67314 9.63474 2.51476 -225.31052 695.00368
|
|
880.0000 -233.77210 -226.62485 7.14725 2.49654 -225.68727 717.05596
|
|
885.0000 -235.16228 -225.63791 9.52437 2.49032 -225.81580 689.65971
|
|
890.0000 -234.07565 -226.43582 7.63983 2.50377 -225.53768 709.17487
|
|
895.0000 -235.11084 -226.03535 9.07549 2.48120 -226.00444 662.26032
|
|
900.0000 -235.25729 -227.66280 7.59449 2.42390 -227.18905 650.92040
|
|
905.0000 -235.80824 -227.80403 8.00420 2.42616 -227.14227 666.96708
|
|
910.0000 -233.74081 -224.71850 9.02230 2.46857 -226.26539 699.93707
|
|
915.0000 -233.29034 -224.11384 9.17650 2.57541 -224.05661 740.39840
|
|
920.0000 -233.83887 -225.56968 8.26919 2.51462 -225.31342 686.80571
|
|
925.0000 -233.93768 -224.44017 9.49751 2.50317 -225.55013 714.16191
|
|
930.0000 -233.11679 -224.30986 8.80693 2.55871 -224.40191 739.32671
|
|
935.0000 -233.08981 -224.13883 8.95099 2.58777 -223.80119 729.11746
|
|
940.0000 -232.74303 -224.00238 8.74066 2.56929 -224.18321 744.90234
|
|
945.0000 -233.36013 -224.63647 8.72366 2.60442 -223.45693 772.36694
|
|
950.0000 -233.32020 -222.60677 10.71343 2.62985 -222.93117 775.64216
|
|
955.0000 -233.88919 -225.30771 8.58148 2.54334 -224.71970 738.76447
|
|
960.0000 -233.71921 -226.92857 6.79064 2.48277 -225.97192 696.89610
|
|
965.0000 -234.66434 -225.93907 8.72526 2.46217 -226.39783 662.00228
|
|
970.0000 -234.59211 -225.98511 8.60700 2.48773 -225.86929 685.89492
|
|
975.0000 -233.59570 -226.24532 7.35038 2.52439 -225.11150 711.47479
|
|
980.0000 -234.43819 -225.76636 8.67183 2.52541 -225.09035 714.98097
|
|
985.0000 -234.50946 -225.70813 8.80133 2.48934 -225.83606 696.99413
|
|
990.0000 -233.21205 -225.02748 8.18457 2.50699 -225.47119 708.18387
|
|
995.0000 -233.39735 -224.52162 8.87572 2.56243 -224.32506 734.01310
|
|
1000.0000 -233.05919 -224.34589 8.71330 2.55615 -224.45495 743.66869
|
|
MELTING PROCESS: loop number 5 T-loop= 803.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 803.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.43845 0.04669 -1.10007
|
|
force_rgl> df(natom) -1.12747 0.26255 0.66730
|
|
1005.0000 -233.16479 -223.28042 9.88437 2.58809 -223.79462 766.47675
|
|
1010.0000 -231.71995 -222.77945 8.94050 2.60967 -223.34832 780.98935
|
|
1015.0000 -232.33404 -223.04269 9.29134 2.62733 -222.98332 768.27797
|
|
1020.0000 -232.73633 -223.16846 9.56787 2.62228 -223.08768 765.58657
|
|
1025.0000 -233.03783 -222.85716 10.18067 2.61766 -223.18322 765.72051
|
|
1030.0000 -231.49588 -222.65540 8.84048 2.62604 -223.00992 756.34126
|
|
1035.0000 -233.59271 -224.57238 9.02033 2.60439 -223.45747 773.99212
|
|
1040.0000 -231.42679 -222.01554 9.41125 2.62853 -222.95843 774.94276
|
|
1045.0000 -231.14805 -219.83808 11.30997 2.70133 -221.45346 801.31098
|
|
1050.0000 -228.87343 -218.86236 10.01107 2.80535 -219.30290 877.62470
|
|
1055.0000 -231.57686 -221.06329 10.51357 2.79130 -219.59342 882.11860
|
|
1060.0000 -229.09843 -219.23613 9.86230 2.76325 -220.17342 868.92635
|
|
1065.0000 -231.05538 -221.36160 9.69379 2.76506 -220.13584 851.02654
|
|
1070.0000 -231.36713 -222.44521 8.92191 2.68931 -221.70200 813.09424
|
|
1075.0000 -233.72416 -224.77165 8.95252 2.63000 -222.92821 782.64329
|
|
1080.0000 -231.31895 -222.05950 9.25945 2.61705 -223.19580 773.55761
|
|
1085.0000 -231.86596 -220.36971 11.49625 2.72035 -221.06032 837.85040
|
|
1090.0000 -233.02166 -222.36261 10.65905 2.70944 -221.28583 847.29750
|
|
1095.0000 -231.08366 -220.43706 10.64660 2.66593 -222.18532 788.54951
|
|
1100.0000 -229.80796 -219.04350 10.76446 2.77796 -219.86922 864.31679
|
|
1105.0000 -230.80733 -220.72822 10.07910 2.75262 -220.39314 849.54893
|
|
1110.0000 -232.87926 -223.30719 9.57207 2.65461 -222.41926 803.45471
|
|
1115.0000 -232.59013 -221.86279 10.72734 2.65095 -222.49495 804.38619
|
|
1120.0000 -232.96911 -223.05504 9.91407 2.65152 -222.48324 786.56555
|
|
1125.0000 -232.40759 -223.02634 9.38125 2.66823 -222.13776 810.10711
|
|
1130.0000 -231.58555 -223.07766 8.50789 2.62936 -222.94132 763.03758
|
|
1135.0000 -231.13419 -223.07229 8.06190 2.67473 -222.00335 788.77731
|
|
1140.0000 -232.61341 -222.96085 9.65256 2.61087 -223.32359 787.48271
|
|
1145.0000 -231.00774 -221.34780 9.65994 2.65559 -222.39917 799.00897
|
|
1150.0000 -231.92098 -221.33640 10.58458 2.69207 -221.64488 808.85131
|
|
1155.0000 -232.24253 -222.63878 9.60375 2.73364 -220.78556 843.76828
|
|
1160.0000 -232.24331 -221.62987 10.61344 2.63586 -222.80702 755.09850
|
|
1165.0000 -229.26050 -218.77126 10.48924 2.78824 -219.65682 870.08973
|
|
1170.0000 -230.72710 -220.33154 10.39556 2.75970 -220.24672 834.62920
|
|
1175.0000 -231.92321 -221.79832 10.12490 2.71478 -221.17533 837.54192
|
|
1180.0000 -232.48881 -222.31411 10.17470 2.62619 -223.00690 781.68674
|
|
1185.0000 -230.96431 -221.44233 9.52198 2.70776 -221.32056 837.25319
|
|
1190.0000 -232.63595 -222.82592 9.81003 2.65475 -222.41650 792.07161
|
|
1195.0000 -233.10294 -222.61771 10.48524 2.63647 -222.79442 755.84776
|
|
1200.0000 -231.97347 -221.52392 10.44955 2.72288 -221.00798 852.91903
|
|
1205.0000 -232.49090 -222.97283 9.51807 2.66326 -222.24052 792.42522
|
|
1210.0000 -233.63482 -224.96818 8.66664 2.59702 -223.60993 759.40783
|
|
1215.0000 -231.86179 -222.97751 8.88428 2.56946 -224.17977 737.28418
|
|
1220.0000 -233.57999 -225.52998 8.05001 2.55433 -224.49257 718.20366
|
|
1225.0000 -232.57295 -222.88980 9.68315 2.59012 -223.75267 774.24008
|
|
1230.0000 -232.98864 -222.87200 10.11665 2.62206 -223.09221 787.97042
|
|
1235.0000 -231.22329 -221.84086 9.38243 2.66421 -222.22097 789.57580
|
|
1240.0000 -230.45071 -220.59872 9.85200 2.71162 -221.24084 852.87643
|
|
1245.0000 -231.36120 -220.78721 10.57399 2.76034 -220.23358 880.15220
|
|
1250.0000 -232.01809 -222.05387 9.96422 2.72064 -221.05425 833.23234
|
|
MELTING PROCESS: loop number 6 T-loop= 903.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 903.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.20062 -4.44045 -1.64743
|
|
force_rgl> df(natom) 0.60880 -0.09462 -0.73978
|
|
1255.0000 -230.24893 -218.47043 11.77850 2.77332 -219.96507 883.89466
|
|
1260.0000 -228.34091 -217.89064 10.45028 2.86611 -218.04685 914.97938
|
|
1265.0000 -228.19029 -217.63459 10.55570 2.91152 -217.10815 945.90248
|
|
1270.0000 -228.41127 -218.93597 9.47530 2.85978 -218.17779 925.87168
|
|
1275.0000 -230.15079 -219.41146 10.73934 2.79757 -219.46386 892.47346
|
|
1280.0000 -229.37372 -218.28002 11.09370 2.84480 -218.48745 895.40768
|
|
1285.0000 -230.13635 -219.89637 10.23998 2.84764 -218.42878 892.32411
|
|
1290.0000 -231.94626 -220.49137 11.45489 2.73135 -220.83284 806.81262
|
|
1295.0000 -227.52909 -217.84624 9.68284 2.80923 -219.22287 897.18388
|
|
1300.0000 -230.28810 -218.91836 11.36974 2.82511 -218.89458 912.85323
|
|
1305.0000 -230.11022 -219.28639 10.82384 2.77883 -219.85134 869.92721
|
|
1310.0000 -228.99980 -218.43634 10.56346 2.82152 -218.96860 907.33076
|
|
1315.0000 -230.06691 -219.48145 10.58546 2.78989 -219.62264 880.68284
|
|
1320.0000 -229.36667 -217.58002 11.78664 2.85707 -218.23366 919.33302
|
|
1325.0000 -229.97724 -218.21454 11.76269 2.85163 -218.34611 910.42451
|
|
1330.0000 -231.43409 -218.71335 12.72074 2.86498 -218.07015 943.82708
|
|
1335.0000 -229.52227 -218.50055 11.02172 2.85810 -218.21235 907.78363
|
|
1340.0000 -228.59465 -218.38085 10.21380 2.79055 -219.60896 871.13128
|
|
1345.0000 -228.77213 -218.46249 10.30965 2.88302 -217.69735 948.98285
|
|
1350.0000 -231.48642 -220.89663 10.58979 2.78394 -219.74563 897.01586
|
|
1355.0000 -231.85387 -221.04992 10.80394 2.73482 -220.76109 842.94602
|
|
1360.0000 -230.13814 -219.59243 10.54571 2.75943 -220.25242 863.02808
|
|
1365.0000 -228.18653 -217.15071 11.03582 2.83151 -218.76214 923.99343
|
|
1370.0000 -229.99297 -218.97414 11.01883 2.91689 -216.99706 966.03461
|
|
1375.0000 -230.12271 -219.14089 10.98182 2.78682 -219.68615 887.78986
|
|
1380.0000 -227.62600 -214.20118 13.42482 2.95130 -216.28571 985.16184
|
|
1385.0000 -227.25420 -216.21432 11.03987 3.01144 -215.04241 1028.02883
|
|
1390.0000 -228.00764 -216.47913 11.52851 2.98703 -215.54700 1002.50340
|
|
1395.0000 -229.68093 -216.93511 12.74582 2.89868 -217.37347 958.45422
|
|
1400.0000 -226.73735 -217.50946 9.22789 2.81975 -219.00530 874.90370
|
|
1405.0000 -229.64665 -218.83092 10.81573 2.85909 -218.19195 897.73393
|
|
1410.0000 -229.72595 -218.69365 11.03231 2.84145 -218.55661 919.76276
|
|
1415.0000 -229.03086 -218.01361 11.01725 2.83001 -218.79325 928.87959
|
|
1420.0000 -229.82633 -218.71845 11.10788 2.82968 -218.79998 900.17865
|
|
1425.0000 -230.38378 -219.25774 11.12604 2.82857 -218.82293 910.31915
|
|
1430.0000 -228.78614 -217.32480 11.46134 2.82321 -218.93373 891.39399
|
|
1435.0000 -230.28623 -219.06913 11.21710 2.86087 -218.15520 909.79140
|
|
1440.0000 -229.24484 -217.21229 12.03255 2.91416 -217.05356 953.30021
|
|
1445.0000 -228.77965 -216.41712 12.36253 2.88385 -217.68003 931.18419
|
|
1450.0000 -229.91141 -218.40559 11.50582 2.94221 -216.47366 953.13758
|
|
1455.0000 -231.41351 -219.50396 11.90955 2.80494 -219.31146 904.66195
|
|
1460.0000 -228.73828 -217.75545 10.98283 2.79410 -219.53561 875.22272
|
|
1465.0000 -230.90197 -218.47977 12.42219 2.88867 -217.58045 935.65748
|
|
1470.0000 -227.11370 -217.50554 9.60816 2.87820 -217.79686 924.77219
|
|
1475.0000 -228.93693 -218.08451 10.85242 2.92312 -216.86818 940.01861
|
|
1480.0000 -229.94484 -219.38290 10.56194 2.83060 -218.78105 913.78163
|
|
1485.0000 -230.68369 -219.44287 11.24082 2.83704 -218.64790 925.15458
|
|
1490.0000 -228.78486 -217.57160 11.21326 2.81762 -219.04942 899.82923
|
|
1495.0000 -231.11586 -219.61317 11.50269 2.83373 -218.71626 909.43709
|
|
1500.0000 -229.13962 -216.21937 12.92024 2.88095 -217.74011 956.49072
|
|
MELTING PROCESS: loop number 7 T-loop= 1003.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1003.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.66742 -5.65998 7.64049
|
|
force_rgl> df(natom) -0.02375 0.68900 -2.06576
|
|
1505.0000 -228.08919 -215.31634 12.77285 3.00596 -215.15554 1023.08640
|
|
1510.0000 -227.57437 -214.60518 12.96918 3.01245 -215.02136 1001.20235
|
|
1515.0000 -227.70518 -213.75641 13.94877 3.08512 -213.51904 1069.88738
|
|
1520.0000 -228.03450 -216.60999 11.42452 2.96460 -216.01065 998.74880
|
|
1525.0000 -224.99530 -214.66466 10.33064 3.01015 -215.06910 1034.59907
|
|
1530.0000 -226.77624 -215.71560 11.06065 2.98887 -215.50886 983.56700
|
|
1535.0000 -226.43907 -214.93894 11.50013 2.96932 -215.91313 993.82126
|
|
1540.0000 -227.11437 -213.36868 13.74569 3.03351 -214.58616 1026.95793
|
|
1545.0000 -226.68987 -214.55181 12.13806 3.01892 -214.88765 1007.55569
|
|
1550.0000 -227.20150 -214.26744 12.93406 3.06133 -214.01088 1015.92064
|
|
1555.0000 -228.77308 -215.26547 13.50761 3.04192 -214.41225 1036.75378
|
|
1560.0000 -227.52875 -216.18991 11.33884 2.95591 -216.19033 979.56086
|
|
1565.0000 -225.82174 -213.91710 11.90465 3.04534 -214.34148 1018.82430
|
|
1570.0000 -225.37242 -212.04964 13.32278 3.07730 -213.68078 1059.61284
|
|
1575.0000 -226.60476 -213.46770 13.13706 3.06924 -213.84747 1040.74857
|
|
1580.0000 -226.78440 -214.27630 12.50809 3.07972 -213.63080 1060.55794
|
|
1585.0000 -227.28444 -215.83196 11.45249 3.02886 -214.68224 1013.46113
|
|
1590.0000 -226.57562 -215.31590 11.25972 3.00586 -215.15771 986.17429
|
|
1595.0000 -228.00597 -216.29748 11.70849 3.00145 -215.24879 1003.07151
|
|
1600.0000 -227.86956 -216.27828 11.59128 2.97236 -215.85024 983.98957
|
|
1605.0000 -226.76075 -214.13359 12.62716 3.05605 -214.12014 1014.78878
|
|
1610.0000 -226.80688 -215.14429 11.66259 2.99475 -215.38746 966.62301
|
|
1615.0000 -227.53410 -214.06550 13.46859 3.02910 -214.67716 1030.15673
|
|
1620.0000 -225.96395 -213.45577 12.50818 3.03119 -214.63396 1029.40698
|
|
1625.0000 -227.45220 -215.36105 12.09116 3.07233 -213.78360 1043.39385
|
|
1630.0000 -226.83852 -215.63120 11.20732 2.95242 -216.26244 971.06945
|
|
1635.0000 -225.71571 -214.67142 11.04429 2.94873 -216.33873 970.72025
|
|
1640.0000 -226.40054 -213.72503 12.67552 3.08138 -213.59640 1053.73661
|
|
1645.0000 -228.02835 -218.37441 9.65394 2.99344 -215.41451 986.83234
|
|
1650.0000 -226.99006 -216.56675 10.42331 2.90069 -217.33204 951.75035
|
|
1655.0000 -229.57883 -217.38483 12.19400 2.93577 -216.60672 980.43088
|
|
1660.0000 -229.44150 -216.91281 12.52869 2.93254 -216.67341 958.38175
|
|
1665.0000 -227.64138 -214.87011 12.77128 3.02106 -214.84348 1029.89568
|
|
1670.0000 -225.89839 -214.46868 11.42971 3.03559 -214.54302 1021.32506
|
|
1675.0000 -227.12317 -214.59401 12.52917 3.01093 -215.05289 999.38117
|
|
1680.0000 -228.30504 -217.12566 11.17938 2.90066 -217.33268 967.51905
|
|
1685.0000 -228.68151 -216.51477 12.16675 2.91959 -216.94123 973.88249
|
|
1690.0000 -229.80036 -215.63316 14.16720 2.93695 -216.58228 992.06749
|
|
1695.0000 -229.07297 -215.66542 13.40755 2.98550 -215.57859 1009.34403
|
|
1700.0000 -228.97931 -218.31107 10.66824 2.88169 -217.72469 953.67346
|
|
1705.0000 -226.65866 -213.52165 13.13701 2.90991 -217.14137 977.58240
|
|
1710.0000 -227.41202 -214.59404 12.81798 3.03932 -214.46596 1036.59704
|
|
1715.0000 -227.59597 -214.16135 13.43462 3.04984 -214.24852 1037.96627
|
|
1720.0000 -225.69607 -212.30103 13.39504 3.12854 -212.62141 1070.98268
|
|
1725.0000 -226.46437 -213.26307 13.20130 3.09121 -213.39319 1065.92051
|
|
1730.0000 -227.06851 -213.86291 13.20560 3.08106 -213.60313 1042.82234
|
|
1735.0000 -227.85113 -214.71044 13.14069 3.05459 -214.15023 1031.87699
|
|
1740.0000 -227.48370 -216.08424 11.39946 2.98396 -215.61036 991.43174
|
|
1745.0000 -227.63518 -216.09478 11.54040 2.97142 -215.86966 967.90716
|
|
1750.0000 -225.43439 -212.39358 13.04080 3.07210 -213.78831 1022.15962
|
|
MELTING PROCESS: loop number 8 T-loop= 1103.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1103.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.82721 3.82184 0.00625
|
|
force_rgl> df(natom) -1.95618 -1.41089 0.10478
|
|
1755.0000 -225.28382 -210.51178 14.77203 3.19260 -211.29699 1147.07636
|
|
1760.0000 -224.21135 -211.04575 13.16560 3.19641 -211.21838 1100.22125
|
|
1765.0000 -224.86566 -211.25880 13.60686 3.28356 -209.41666 1166.90547
|
|
1770.0000 -225.56843 -212.34886 13.21958 3.15753 -212.02204 1086.32121
|
|
1775.0000 -223.70668 -211.01049 12.69619 3.14910 -212.19647 1105.54519
|
|
1780.0000 -226.85103 -212.55701 14.29402 3.20388 -211.06398 1119.81493
|
|
1785.0000 -224.84852 -210.26831 14.58020 3.19563 -211.23443 1119.47075
|
|
1790.0000 -224.87373 -210.50424 14.36948 3.19352 -211.27810 1123.86903
|
|
1795.0000 -226.08372 -211.13165 14.95207 3.20825 -210.97355 1145.77784
|
|
1800.0000 -227.16720 -212.70799 14.45920 3.16005 -211.97009 1091.86695
|
|
1805.0000 -229.42826 -216.44543 12.98283 2.95424 -216.22486 988.44632
|
|
1810.0000 -226.58422 -215.16417 11.42005 2.99487 -215.38487 989.29742
|
|
1815.0000 -227.51138 -214.23616 13.27522 3.11323 -212.93792 1049.75822
|
|
1820.0000 -224.42708 -213.38675 11.04033 3.03843 -214.48435 1017.75799
|
|
1825.0000 -228.39195 -215.01699 13.37496 3.10472 -213.11384 1073.73848
|
|
1830.0000 -226.99485 -212.22891 14.76593 3.08803 -213.45887 1092.23921
|
|
1835.0000 -226.50537 -210.68908 15.81629 3.23707 -210.37765 1162.72456
|
|
1840.0000 -224.43608 -211.28223 13.15384 3.20317 -211.07865 1100.34361
|
|
1845.0000 -224.98533 -209.20441 15.78093 3.26064 -209.89049 1149.16650
|
|
1850.0000 -225.13536 -209.25634 15.87901 3.27887 -209.51354 1176.32329
|
|
1855.0000 -223.48808 -210.45975 13.02833 3.22069 -210.71627 1146.70616
|
|
1860.0000 -225.25641 -214.00930 11.24711 3.14573 -212.26604 1102.65457
|
|
1865.0000 -223.81938 -209.96977 13.84962 3.13319 -212.52538 1073.61757
|
|
1870.0000 -224.31928 -208.79540 15.52388 3.24398 -210.23482 1160.02087
|
|
1875.0000 -224.35184 -210.93486 13.41697 3.26106 -209.88187 1152.15599
|
|
1880.0000 -227.53551 -213.03540 14.50011 3.15100 -212.15707 1124.83941
|
|
1885.0000 -224.64728 -211.93469 12.71259 3.12497 -212.69525 1104.48220
|
|
1890.0000 -225.61388 -212.52041 13.09347 3.17167 -211.72980 1111.75125
|
|
1895.0000 -224.39764 -211.13262 13.26502 3.07263 -213.77727 1061.42955
|
|
1900.0000 -223.69547 -211.56636 12.12911 3.21811 -210.76974 1119.24022
|
|
1905.0000 -224.51025 -210.36156 14.14869 3.22311 -210.66635 1156.95343
|
|
1910.0000 -224.22034 -210.89374 13.32661 3.26508 -209.79865 1163.52474
|
|
1915.0000 -224.06446 -209.06156 15.00290 3.26128 -209.87724 1165.92967
|
|
1920.0000 -225.11626 -210.86925 14.24701 3.24541 -210.20526 1159.42147
|
|
1925.0000 -224.36824 -214.12640 10.24184 3.15813 -212.00973 1111.24538
|
|
1930.0000 -227.28539 -215.36042 11.92497 3.08962 -213.42607 1050.35425
|
|
1935.0000 -226.88922 -214.98159 11.90763 3.01527 -214.96307 1010.78069
|
|
1940.0000 -226.86106 -214.84110 12.01996 3.02442 -214.77408 993.36593
|
|
1945.0000 -227.67876 -215.25207 12.42669 3.04503 -214.34796 1037.24441
|
|
1950.0000 -225.42755 -211.98027 13.44728 3.04570 -214.33413 1020.36785
|
|
1955.0000 -224.58296 -210.27018 14.31277 3.18801 -211.39207 1099.48569
|
|
1960.0000 -226.37129 -213.14328 13.22801 3.13349 -212.51914 1096.13969
|
|
1965.0000 -224.44510 -213.15154 11.29356 3.09318 -213.35255 1048.23090
|
|
1970.0000 -228.36463 -212.36385 16.00078 3.20883 -210.96164 1125.70796
|
|
1975.0000 -228.07556 -216.26345 11.81211 3.09439 -213.32746 1070.07797
|
|
1980.0000 -226.30249 -215.12120 11.18129 2.98594 -215.56953 993.62695
|
|
1985.0000 -224.90691 -211.91039 12.99652 3.07297 -213.77032 1049.94962
|
|
1990.0000 -224.87937 -213.51236 11.36701 3.19839 -211.17748 1148.90678
|
|
1995.0000 -226.69865 -211.86423 14.83441 3.10167 -213.17695 1054.90920
|
|
2000.0000 -224.81283 -212.20651 12.60632 3.13332 -212.52270 1104.12637
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 46.5077090 [s].
|
|
main_MD> Deallocating global variables
|