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_90.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 = 90 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: 90 9000
|
|
main_MD> Size of nv and nvoiz: 90 9000
|
|
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 = 90
|
|
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> 8.4498461935435878E-002 -1.9817063498819700E-002 6.4529693732142512E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.30035878906968605 0.31594622063364475 0.30482282496178686 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9236015994025389E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.61710 -0.03516 -0.53467
|
|
force_rgl> df(natom) -1.03106 -0.22010 1.65915
|
|
preparo> THERMALIZATION PROCESS AT 322.54524533729420
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -228.56912188782260 4.1034273651384607 -232.67254925296106 3.8663383790851595E-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= 421.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 421.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.07101 -0.03904 0.82903
|
|
force_rgl> df(natom) 1.27380 0.87197 0.59824
|
|
5.0000 -231.11958 -226.77180 4.34778 1.88212 -227.70134 355.78676
|
|
10.0000 -231.63725 -226.80014 4.83712 1.93185 -226.70274 398.72025
|
|
15.0000 -231.06173 -226.61944 4.44229 1.93727 -226.59378 401.00892
|
|
20.0000 -231.87668 -227.32015 4.55652 1.92973 -226.74535 393.26541
|
|
25.0000 -231.28401 -226.81499 4.46901 1.91895 -226.96184 382.13375
|
|
30.0000 -230.65411 -225.61418 5.03993 1.97090 -225.91849 424.48693
|
|
35.0000 -230.51196 -225.79956 4.71241 1.99356 -225.46339 440.39062
|
|
40.0000 -231.41325 -226.16161 5.25163 1.96165 -226.10425 414.37825
|
|
45.0000 -230.91952 -225.98749 4.93203 1.94648 -226.40894 415.17288
|
|
50.0000 -230.35560 -225.05007 5.30553 1.99821 -225.37006 445.46149
|
|
55.0000 -231.04280 -225.72702 5.31577 1.98403 -225.65472 435.86787
|
|
60.0000 -230.82842 -225.63535 5.19307 1.98670 -225.60116 440.41844
|
|
65.0000 -231.09518 -226.24314 4.85204 1.98450 -225.64527 440.88028
|
|
70.0000 -230.86903 -225.33175 5.53727 1.94739 -226.39068 408.46165
|
|
75.0000 -230.89747 -226.30409 4.59339 1.96848 -225.96711 428.27697
|
|
80.0000 -231.10801 -226.56945 4.53856 1.94911 -226.35608 416.56617
|
|
85.0000 -230.46792 -225.60948 4.85844 1.97015 -225.93353 427.22909
|
|
90.0000 -230.53483 -225.30388 5.23095 1.99628 -225.40866 445.79633
|
|
95.0000 -230.84056 -226.39244 4.44812 1.97377 -225.86076 429.48264
|
|
100.0000 -231.34929 -226.62499 4.72430 1.95913 -226.15487 415.18853
|
|
105.0000 -231.01745 -226.32127 4.69618 1.95501 -226.23756 425.26396
|
|
110.0000 -230.20660 -225.71696 4.48964 1.96167 -226.10389 428.80763
|
|
115.0000 -232.12850 -227.19041 4.93809 1.94826 -226.37312 423.08075
|
|
120.0000 -231.32185 -226.56860 4.75325 1.91333 -227.07464 393.76755
|
|
125.0000 -232.19855 -227.16598 5.03257 1.92814 -226.77727 406.48052
|
|
130.0000 -231.59148 -226.78771 4.80377 1.91209 -227.09948 397.65019
|
|
135.0000 -231.45053 -227.30556 4.14497 1.90756 -227.19057 386.41095
|
|
140.0000 -231.15217 -226.62161 4.53056 1.92217 -226.89708 399.44306
|
|
145.0000 -230.68367 -226.23462 4.44905 1.93007 -226.73840 407.60225
|
|
150.0000 -231.03216 -226.20992 4.82224 1.92179 -226.90463 400.86015
|
|
155.0000 -230.91042 -225.89786 5.01256 1.95687 -226.20020 423.94196
|
|
160.0000 -231.82373 -226.86662 4.95710 1.96851 -225.96643 433.65899
|
|
165.0000 -230.70032 -226.01870 4.68162 1.93681 -226.60310 412.13422
|
|
170.0000 -230.29134 -225.11941 5.17193 1.98939 -225.54707 455.22223
|
|
175.0000 -231.51598 -226.66923 4.84675 1.96252 -226.08678 430.60910
|
|
180.0000 -230.66401 -226.44612 4.21789 1.92636 -226.81300 404.05914
|
|
185.0000 -231.43779 -226.08685 5.35094 1.95883 -226.16081 429.80560
|
|
190.0000 -230.89972 -225.71253 5.18720 1.98063 -225.72308 445.97474
|
|
195.0000 -229.52003 -225.44882 4.07121 2.00515 -225.23054 436.15910
|
|
200.0000 -230.86363 -226.01388 4.84974 1.99223 -225.49013 424.01985
|
|
205.0000 -230.34917 -225.08799 5.26118 1.98046 -225.72637 441.36618
|
|
210.0000 -230.98960 -226.07189 4.91771 1.98128 -225.71002 444.22347
|
|
215.0000 -231.09701 -226.34259 4.75443 1.95957 -226.14594 439.22703
|
|
220.0000 -231.68098 -226.49738 5.18361 1.92308 -226.87879 410.27466
|
|
225.0000 -231.92862 -226.91117 5.01745 1.95011 -226.33593 434.40875
|
|
230.0000 -231.14006 -225.74470 5.39537 1.93687 -226.60195 427.56327
|
|
235.0000 -231.77424 -227.21035 4.56389 1.94108 -226.51725 428.22237
|
|
240.0000 -231.79511 -227.90205 3.89306 1.90717 -227.19839 404.90917
|
|
245.0000 -232.18510 -227.48108 4.70402 1.88940 -227.55517 387.40789
|
|
250.0000 -231.20321 -226.52340 4.67981 1.94524 -226.43382 431.75000
|
|
MELTING PROCESS: loop number 2 T-loop= 521.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 521.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.04074 -0.84959 -1.44842
|
|
force_rgl> df(natom) -3.64398 1.01057 0.33808
|
|
255.0000 -230.24958 -224.36361 5.88598 1.99503 -225.43385 468.91674
|
|
260.0000 -228.86028 -222.43027 6.43001 2.10761 -223.17280 545.40361
|
|
265.0000 -229.20111 -222.89092 6.31020 2.14070 -222.50833 568.36059
|
|
270.0000 -228.75872 -222.65817 6.10055 2.13190 -222.68506 559.82492
|
|
275.0000 -228.80840 -222.25391 6.55449 2.12887 -222.74591 545.32730
|
|
280.0000 -229.66633 -223.87256 5.79377 2.08835 -223.55973 495.07724
|
|
285.0000 -229.67085 -224.14107 5.52978 2.05553 -224.21878 483.10957
|
|
290.0000 -229.38000 -222.72994 6.65006 2.08928 -223.54092 500.55548
|
|
295.0000 -229.97817 -223.09191 6.88626 2.14753 -222.37116 545.59727
|
|
300.0000 -229.84783 -223.06637 6.78146 2.11864 -222.95146 532.48612
|
|
305.0000 -229.19551 -222.80496 6.39055 2.12975 -222.72828 551.31723
|
|
310.0000 -229.71053 -223.03238 6.67815 2.10201 -223.28536 531.91061
|
|
315.0000 -228.84240 -222.23192 6.61049 2.12600 -222.80351 555.61236
|
|
320.0000 -230.58787 -224.19194 6.39593 2.12185 -222.88689 541.41524
|
|
325.0000 -228.64233 -223.01771 5.62462 2.09294 -223.46745 510.48649
|
|
330.0000 -229.68789 -223.60716 6.08072 2.10081 -223.30940 516.26760
|
|
335.0000 -229.52386 -222.94203 6.58183 2.13862 -222.55008 549.36056
|
|
340.0000 -229.15767 -222.77172 6.38595 2.11436 -223.03737 542.89290
|
|
345.0000 -228.36557 -221.08189 7.28367 2.16860 -221.94810 583.74090
|
|
350.0000 -227.98856 -221.72063 6.26792 2.16424 -222.03563 550.48144
|
|
355.0000 -228.61623 -223.20045 5.41579 2.12308 -222.86216 508.43149
|
|
360.0000 -229.29785 -223.53231 5.76553 2.09622 -223.40165 501.24536
|
|
365.0000 -228.44348 -223.64405 4.79943 2.08274 -223.67238 470.37162
|
|
370.0000 -228.65417 -223.68186 4.97231 2.10255 -223.27442 473.86416
|
|
375.0000 -228.89090 -223.35832 5.53258 2.12098 -222.90432 472.17960
|
|
380.0000 -228.14157 -221.45538 6.68620 2.14384 -222.44521 478.74037
|
|
385.0000 -227.95964 -222.22482 5.73482 2.17420 -221.83559 510.41713
|
|
390.0000 -227.54557 -221.58978 5.95579 2.18524 -221.61384 513.75004
|
|
395.0000 -228.17874 -222.31335 5.86539 2.16064 -222.10797 510.43091
|
|
400.0000 -228.25674 -221.56199 6.69476 2.19122 -221.49369 541.48522
|
|
405.0000 -227.63139 -221.69721 5.93418 2.18899 -221.53852 526.22190
|
|
410.0000 -228.27581 -222.23454 6.04127 2.18199 -221.67906 528.19904
|
|
415.0000 -227.48543 -220.80407 6.68136 2.17580 -221.80352 509.75292
|
|
420.0000 -228.36011 -221.45166 6.90846 2.21631 -220.98986 547.23336
|
|
425.0000 -227.10997 -221.33154 5.77843 2.20778 -221.16125 536.23664
|
|
430.0000 -228.07148 -222.68632 5.38516 2.17824 -221.75449 505.91380
|
|
435.0000 -226.92856 -220.16101 6.76756 2.17313 -221.85700 518.48922
|
|
440.0000 -226.99394 -220.87615 6.11778 2.21554 -221.00531 553.19647
|
|
445.0000 -227.49014 -221.09827 6.39186 2.21058 -221.10496 565.17636
|
|
450.0000 -227.94649 -220.88896 7.05753 2.20602 -221.19652 579.93752
|
|
455.0000 -228.42515 -220.96052 7.46463 2.22406 -220.83432 590.82310
|
|
460.0000 -229.27378 -223.14866 6.12512 2.13829 -222.55665 524.49855
|
|
465.0000 -230.10005 -224.30747 5.79258 2.11495 -223.02554 539.58150
|
|
470.0000 -229.60530 -223.37768 6.22762 2.06815 -223.96531 500.12404
|
|
475.0000 -229.52461 -222.78618 6.73842 2.12075 -222.90891 535.63315
|
|
480.0000 -228.13446 -222.69091 5.44355 2.16453 -222.02975 562.40668
|
|
485.0000 -228.35016 -222.34105 6.00911 2.15935 -222.13386 557.54285
|
|
490.0000 -228.09524 -222.38673 5.70851 2.15467 -222.22780 539.65651
|
|
495.0000 -228.83938 -223.26423 5.57515 2.12893 -222.74477 508.28383
|
|
500.0000 -228.57811 -222.09255 6.48556 2.14264 -222.46936 513.83502
|
|
MELTING PROCESS: loop number 3 T-loop= 621.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 621.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.20478 0.70419 -2.44495
|
|
force_rgl> df(natom) 0.18730 -1.65521 1.54686
|
|
505.0000 -227.56882 -220.38893 7.17990 2.18593 -221.60006 564.23142
|
|
510.0000 -226.26808 -219.61662 6.65146 2.28031 -219.70452 614.42741
|
|
515.0000 -225.66436 -218.13083 7.53354 2.29620 -219.38553 613.24080
|
|
520.0000 -225.53992 -218.66440 6.87552 2.34301 -218.44544 631.59280
|
|
525.0000 -225.12228 -217.95172 7.17056 2.36241 -218.05572 618.97805
|
|
530.0000 -225.22320 -218.43317 6.79003 2.33408 -218.62463 597.70289
|
|
535.0000 -225.48690 -218.66919 6.81771 2.35974 -218.10932 619.42431
|
|
540.0000 -225.01680 -217.85352 7.16329 2.35378 -218.22911 641.91217
|
|
545.0000 -226.96074 -221.31334 5.64740 2.30543 -219.20013 598.12495
|
|
550.0000 -226.35835 -219.20826 7.15009 2.23313 -220.65213 534.47619
|
|
555.0000 -226.70817 -219.57911 7.12905 2.28185 -219.67366 573.66093
|
|
560.0000 -226.37498 -217.00966 9.36532 2.34983 -218.30843 633.34404
|
|
565.0000 -223.63511 -217.19564 6.43948 2.40477 -217.20493 656.20466
|
|
570.0000 -225.02264 -217.95237 7.07027 2.39293 -217.44289 658.04908
|
|
575.0000 -226.13804 -217.38400 8.75403 2.39867 -217.32761 673.27311
|
|
580.0000 -226.22292 -219.49255 6.73037 2.33648 -218.57644 635.06857
|
|
585.0000 -226.19481 -218.21285 7.98195 2.33367 -218.63300 626.15090
|
|
590.0000 -227.10415 -220.12320 6.98095 2.32507 -218.80567 628.26058
|
|
595.0000 -226.39481 -218.88478 7.51002 2.29805 -219.34825 593.74705
|
|
600.0000 -226.45539 -218.71033 7.74507 2.31204 -219.06732 604.99253
|
|
605.0000 -226.17768 -219.10721 7.07047 2.27779 -219.75524 578.95296
|
|
610.0000 -225.41027 -217.50984 7.90042 2.35924 -218.11940 629.97738
|
|
615.0000 -224.06225 -216.05836 8.00389 2.41433 -217.01308 655.84668
|
|
620.0000 -224.31360 -216.52894 7.78466 2.46571 -215.98124 685.08703
|
|
625.0000 -223.54766 -215.06938 8.47828 2.44674 -216.36208 673.03072
|
|
630.0000 -223.55342 -217.08879 6.46463 2.42273 -216.84436 652.36368
|
|
635.0000 -226.28222 -219.72464 6.55758 2.33619 -218.58234 609.47860
|
|
640.0000 -225.49832 -217.83992 7.65840 2.33636 -218.57890 617.70947
|
|
645.0000 -224.15623 -215.67266 8.48357 2.41346 -217.03045 638.87441
|
|
650.0000 -224.81443 -216.29852 8.51591 2.46583 -215.97878 693.18768
|
|
655.0000 -225.83309 -219.00114 6.83196 2.42612 -216.77625 664.59154
|
|
660.0000 -227.23421 -221.05054 6.18367 2.25514 -220.20997 567.46997
|
|
665.0000 -226.61675 -220.31867 6.29808 2.24252 -220.46355 556.91102
|
|
670.0000 -226.04396 -218.51373 7.53024 2.32103 -218.88677 615.39435
|
|
675.0000 -225.85928 -218.10198 7.75730 2.34013 -218.50312 611.34258
|
|
680.0000 -224.75010 -217.83694 6.91316 2.38677 -217.56658 660.92877
|
|
685.0000 -225.97252 -218.87831 7.09421 2.39652 -217.37074 655.25964
|
|
690.0000 -226.89482 -219.13370 7.76112 2.32922 -218.72234 634.45472
|
|
695.0000 -226.77008 -219.73874 7.03134 2.28761 -219.55791 606.02498
|
|
700.0000 -227.57754 -220.94787 6.62967 2.25266 -220.25986 564.85895
|
|
705.0000 -225.17132 -218.36392 6.80740 2.28563 -219.59775 583.54698
|
|
710.0000 -225.75117 -218.53255 7.21862 2.33633 -218.57949 606.55169
|
|
715.0000 -225.78744 -218.75886 7.02858 2.31547 -218.99835 599.78632
|
|
720.0000 -226.46409 -219.60100 6.86309 2.29558 -219.39787 624.34485
|
|
725.0000 -226.24119 -218.25874 7.98245 2.32337 -218.83978 640.44210
|
|
730.0000 -224.75261 -216.94212 7.81049 2.38843 -217.53311 630.03824
|
|
735.0000 -224.92175 -217.50490 7.41685 2.43238 -216.65064 654.71040
|
|
740.0000 -226.32647 -218.91777 7.40870 2.35769 -218.15044 620.32023
|
|
745.0000 -227.02589 -220.20084 6.82505 2.28968 -219.51645 592.97622
|
|
750.0000 -227.08364 -219.71466 7.36898 2.28120 -219.68675 581.54972
|
|
MELTING PROCESS: loop number 4 T-loop= 721.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 721.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.93796 0.19943 -0.06108
|
|
force_rgl> df(natom) 0.39043 -0.26666 -1.36257
|
|
755.0000 -223.72265 -215.73204 7.99061 2.40723 -217.15568 676.01364
|
|
760.0000 -224.37067 -216.24788 8.12279 2.46053 -216.08515 692.01817
|
|
765.0000 -224.68551 -216.02554 8.65997 2.46210 -216.05360 694.28823
|
|
770.0000 -224.27576 -216.04894 8.22682 2.44783 -216.34021 681.00433
|
|
775.0000 -222.49064 -214.25214 8.23850 2.52131 -214.86460 727.79818
|
|
780.0000 -222.03271 -214.64419 7.38852 2.53077 -214.67462 710.35827
|
|
785.0000 -222.56549 -214.73431 7.83117 2.53128 -214.66426 708.82156
|
|
790.0000 -223.35558 -215.70020 7.65537 2.49101 -215.47314 696.40488
|
|
795.0000 -223.25326 -213.65180 9.60146 2.52942 -214.70171 717.04643
|
|
800.0000 -222.00141 -213.91100 8.09041 2.57353 -213.81586 735.74668
|
|
805.0000 -223.45452 -212.68350 10.77102 2.59654 -213.35362 781.78593
|
|
810.0000 -225.42683 -215.66559 9.76124 2.54060 -214.47717 735.52741
|
|
815.0000 -223.84954 -217.04986 6.79968 2.44752 -216.34641 688.66366
|
|
820.0000 -223.29566 -214.78696 8.50871 2.43257 -216.64672 686.29236
|
|
825.0000 -223.99938 -216.02807 7.97131 2.50150 -215.26231 696.59312
|
|
830.0000 -224.00416 -216.58835 7.41581 2.44489 -216.39939 689.92936
|
|
835.0000 -223.85794 -215.87356 7.98438 2.43581 -216.58169 659.19412
|
|
840.0000 -223.27644 -214.11784 9.15861 2.52049 -214.88112 725.62743
|
|
845.0000 -221.60584 -214.56633 7.03951 2.52196 -214.85158 727.21270
|
|
850.0000 -224.19602 -215.05722 9.13881 2.49030 -215.48734 734.94568
|
|
855.0000 -223.99263 -215.36889 8.62374 2.51682 -214.95468 739.60616
|
|
860.0000 -222.85924 -214.77956 8.07968 2.51242 -215.04310 719.30253
|
|
865.0000 -224.93131 -216.44226 8.48905 2.46645 -215.96635 710.62939
|
|
870.0000 -223.41746 -215.06822 8.34924 2.45724 -216.15136 698.56790
|
|
875.0000 -224.48724 -217.60728 6.87996 2.47957 -215.70275 705.01832
|
|
880.0000 -225.01396 -217.30181 7.71215 2.40363 -217.22794 660.91082
|
|
885.0000 -223.54665 -215.96065 7.58600 2.45702 -216.15579 688.17677
|
|
890.0000 -223.74404 -215.50706 8.23698 2.44240 -216.44921 672.93996
|
|
895.0000 -224.28838 -216.42249 7.86588 2.47479 -215.79880 684.18505
|
|
900.0000 -222.92518 -214.01859 8.90659 2.46741 -215.94705 683.82901
|
|
905.0000 -223.33463 -214.63338 8.70125 2.51620 -214.96727 727.97437
|
|
910.0000 -222.55722 -214.67845 7.87877 2.52113 -214.86808 739.03635
|
|
915.0000 -221.92836 -213.29384 8.63453 2.54816 -214.32528 730.66118
|
|
920.0000 -222.74604 -214.34338 8.40266 2.55478 -214.19238 761.08138
|
|
925.0000 -222.98607 -214.73947 8.24659 2.50646 -215.16272 707.31622
|
|
930.0000 -223.43645 -214.72931 8.70714 2.52480 -214.79442 715.99779
|
|
935.0000 -225.08424 -217.13524 7.94900 2.46531 -215.98915 694.99118
|
|
940.0000 -224.66202 -217.08713 7.57489 2.39164 -217.46864 637.66762
|
|
945.0000 -226.21278 -218.51898 7.69380 2.37138 -217.87565 623.81199
|
|
950.0000 -224.30047 -216.59112 7.70935 2.41543 -216.99104 666.31287
|
|
955.0000 -222.31935 -213.70188 8.61746 2.49536 -215.38567 705.90239
|
|
960.0000 -222.29669 -213.78499 8.51170 2.57581 -213.76996 766.20451
|
|
965.0000 -224.14843 -216.31954 7.82889 2.50741 -215.14375 710.60025
|
|
970.0000 -223.75165 -215.68500 8.06665 2.42132 -216.87269 663.99950
|
|
975.0000 -222.03385 -212.71504 9.31882 2.58759 -213.53355 782.15165
|
|
980.0000 -222.31551 -214.00156 8.31395 2.58367 -213.61215 780.61365
|
|
985.0000 -223.62630 -213.79384 9.83246 2.56923 -213.90228 744.81658
|
|
990.0000 -224.32317 -214.30183 10.02134 2.54377 -214.41349 758.96084
|
|
995.0000 -223.34278 -213.64200 9.70078 2.54242 -214.44060 778.39899
|
|
1000.0000 -223.72085 -214.71943 9.00141 2.53393 -214.61114 757.92895
|
|
MELTING PROCESS: loop number 5 T-loop= 821.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 821.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.62971 -3.97155 0.53479
|
|
force_rgl> df(natom) -0.91603 -1.38817 2.16297
|
|
1005.0000 -223.80271 -214.25729 9.54541 2.55418 -214.20443 747.98101
|
|
1010.0000 -223.71710 -214.83286 8.88424 2.55225 -214.24321 749.56355
|
|
1015.0000 -221.30311 -212.54118 8.76194 2.59974 -213.28939 749.29064
|
|
1020.0000 -221.25191 -210.61718 10.63473 2.64468 -212.38696 793.80441
|
|
1025.0000 -219.92381 -209.64284 10.28096 2.73498 -210.57334 831.11105
|
|
1030.0000 -221.76689 -211.42885 10.33804 2.73547 -210.56362 868.72482
|
|
1035.0000 -220.90436 -211.52583 9.37853 2.70626 -211.15026 845.88183
|
|
1040.0000 -220.53651 -211.14194 9.39458 2.70209 -211.23395 843.36316
|
|
1045.0000 -219.95703 -210.03092 9.92610 2.72203 -210.83350 840.19282
|
|
1050.0000 -221.08246 -209.83979 11.24267 2.72987 -210.67602 857.51666
|
|
1055.0000 -221.25580 -212.53334 8.72245 2.68878 -211.50127 833.17995
|
|
1060.0000 -220.80847 -211.51269 9.29578 2.67190 -211.84017 811.38061
|
|
1065.0000 -222.15328 -211.83279 10.32048 2.65442 -212.19128 816.91596
|
|
1070.0000 -222.05562 -213.13806 8.91755 2.63595 -212.56220 810.43451
|
|
1075.0000 -222.37380 -213.94349 8.43031 2.61193 -213.04474 777.88923
|
|
1080.0000 -223.02694 -214.38938 8.63756 2.55861 -214.11537 773.85470
|
|
1085.0000 -222.41628 -212.91954 9.49674 2.59827 -213.31896 793.36721
|
|
1090.0000 -222.71672 -212.99652 9.72020 2.59498 -213.38495 783.97004
|
|
1095.0000 -221.48644 -212.67766 8.80878 2.60131 -213.25789 773.85899
|
|
1100.0000 -220.34701 -209.15609 11.19092 2.74086 -210.45535 865.80205
|
|
1105.0000 -219.77696 -209.11602 10.66094 2.81146 -209.03753 892.39593
|
|
1110.0000 -220.87234 -211.31993 9.55241 2.74729 -210.32622 867.41295
|
|
1115.0000 -220.46253 -210.91044 9.55209 2.71338 -211.00716 850.65025
|
|
1120.0000 -222.29880 -212.86687 9.43193 2.67150 -211.84833 804.86547
|
|
1125.0000 -222.39411 -213.98002 8.41410 2.58195 -213.64674 739.94304
|
|
1130.0000 -221.59380 -212.87590 8.71789 2.57997 -213.68649 775.26345
|
|
1135.0000 -220.57230 -210.72787 9.84443 2.66332 -212.01253 812.98655
|
|
1140.0000 -219.04584 -209.56348 9.48237 2.75007 -210.27030 889.46391
|
|
1145.0000 -222.42511 -212.49911 9.92600 2.74627 -210.34667 861.95836
|
|
1150.0000 -220.30199 -212.16774 8.13425 2.66410 -211.99694 807.62641
|
|
1155.0000 -220.31260 -211.11412 9.19848 2.69449 -211.38653 829.91889
|
|
1160.0000 -222.14559 -211.42629 10.71931 2.67478 -211.78250 829.46143
|
|
1165.0000 -221.83071 -211.32523 10.50548 2.69334 -211.40973 842.03570
|
|
1170.0000 -220.72284 -212.04605 8.67680 2.65756 -212.12833 828.68941
|
|
1175.0000 -221.61350 -213.51554 8.09796 2.69314 -211.41365 833.35724
|
|
1180.0000 -222.24623 -213.37797 8.86825 2.60072 -213.26978 784.22398
|
|
1185.0000 -222.06485 -212.25997 9.80487 2.62819 -212.71815 802.47503
|
|
1190.0000 -221.82141 -212.28744 9.53397 2.65100 -212.25992 819.06223
|
|
1195.0000 -220.43020 -210.91572 9.51447 2.65713 -212.13691 769.24968
|
|
1200.0000 -220.80437 -210.72699 10.07738 2.68213 -211.63491 837.10054
|
|
1205.0000 -219.70425 -209.86841 9.83584 2.70420 -211.19164 829.51357
|
|
1210.0000 -220.77503 -210.86530 9.90973 2.76179 -210.03495 872.99960
|
|
1215.0000 -222.06071 -212.33093 9.72978 2.64750 -212.33031 793.14881
|
|
1220.0000 -221.22960 -210.75532 10.47428 2.67205 -211.83720 828.57794
|
|
1225.0000 -222.32285 -212.35039 9.97246 2.67058 -211.86681 830.65942
|
|
1230.0000 -218.99256 -210.28857 8.70399 2.66881 -211.90232 841.28410
|
|
1235.0000 -220.47748 -210.58406 9.89342 2.68080 -211.66145 817.88723
|
|
1240.0000 -218.94682 -209.14608 9.80074 2.73572 -210.55852 878.28204
|
|
1245.0000 -219.63914 -210.32992 9.30923 2.81121 -209.04257 891.63245
|
|
1250.0000 -221.74400 -211.51642 10.22758 2.76308 -210.00900 866.48316
|
|
MELTING PROCESS: loop number 6 T-loop= 921.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 921.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.85336 0.17507 0.99277
|
|
force_rgl> df(natom) 5.01764 1.92467 1.04008
|
|
1255.0000 -219.50237 -208.83263 10.66975 2.80452 -209.17683 882.90232
|
|
1260.0000 -219.03858 -209.23855 9.80002 2.89025 -207.45524 958.30041
|
|
1265.0000 -219.61022 -208.33551 11.27471 2.87728 -207.71562 967.68756
|
|
1270.0000 -220.63144 -209.83785 10.79359 2.80039 -209.25976 917.56065
|
|
1275.0000 -220.82788 -208.81934 12.00853 2.84147 -208.43479 931.35076
|
|
1280.0000 -221.20307 -210.65548 10.54759 2.74718 -210.32845 865.07060
|
|
1285.0000 -220.15921 -210.25791 9.90131 2.78687 -209.53138 877.36475
|
|
1290.0000 -220.62652 -209.68431 10.94221 2.75086 -210.25447 887.88672
|
|
1295.0000 -221.45832 -209.98863 11.46970 2.81815 -208.90312 929.24986
|
|
1300.0000 -219.01882 -208.95855 10.06028 2.82666 -208.73229 924.15985
|
|
1305.0000 -217.37680 -206.76159 10.61521 2.88380 -207.58459 941.49158
|
|
1310.0000 -220.16368 -209.17812 10.98556 2.89212 -207.41764 972.56512
|
|
1315.0000 -218.66244 -207.97857 10.68387 2.83729 -208.51872 918.50121
|
|
1320.0000 -218.06157 -207.32304 10.73853 2.85354 -208.19242 940.02393
|
|
1325.0000 -219.64227 -207.31014 12.33214 2.88249 -207.61095 959.20149
|
|
1330.0000 -220.35198 -209.87753 10.47444 2.86368 -207.98885 925.42391
|
|
1335.0000 -219.97817 -208.85531 11.12286 2.76686 -209.93317 875.81199
|
|
1340.0000 -217.12276 -206.13284 10.98992 2.83780 -208.50850 920.49363
|
|
1345.0000 -218.54408 -209.25892 9.28516 2.86844 -207.89322 922.14983
|
|
1350.0000 -220.29855 -210.72642 9.57214 2.74819 -210.30816 886.88652
|
|
1355.0000 -219.57518 -209.29662 10.27856 2.71988 -210.87673 857.49936
|
|
1360.0000 -219.23621 -208.96092 10.27529 2.81353 -208.99597 905.02864
|
|
1365.0000 -219.29411 -209.43473 9.85938 2.83528 -208.55904 902.93272
|
|
1370.0000 -217.78589 -207.69248 10.09341 2.81938 -208.87851 894.38624
|
|
1375.0000 -219.27326 -208.49304 10.78022 2.86930 -207.87583 942.81311
|
|
1380.0000 -219.43827 -209.71404 9.72424 2.80008 -209.26612 910.70538
|
|
1385.0000 -219.03809 -207.41731 11.62078 2.83124 -208.64031 900.17218
|
|
1390.0000 -219.89457 -209.94205 9.95252 2.83924 -208.47958 937.28431
|
|
1395.0000 -219.26726 -208.94627 10.32099 2.78519 -209.56509 901.04647
|
|
1400.0000 -219.55275 -209.14756 10.40519 2.80760 -209.11494 889.75938
|
|
1405.0000 -219.41712 -209.39519 10.02193 2.73946 -210.48339 839.75497
|
|
1410.0000 -221.05930 -210.18113 10.87817 2.73498 -210.57339 862.29342
|
|
1415.0000 -218.10527 -208.30143 9.80384 2.81032 -209.06029 882.80811
|
|
1420.0000 -220.87788 -210.93835 9.93953 2.78287 -209.61167 865.17669
|
|
1425.0000 -221.49972 -210.17460 11.32512 2.69487 -211.37905 825.61697
|
|
1430.0000 -221.63392 -211.54755 10.08637 2.70842 -211.10683 848.97380
|
|
1435.0000 -219.43986 -209.47923 9.96064 2.76954 -209.87946 883.10186
|
|
1440.0000 -219.62922 -210.17109 9.45813 2.75542 -210.16287 869.31383
|
|
1445.0000 -219.52205 -207.86637 11.65568 2.77523 -209.76507 906.96533
|
|
1450.0000 -219.18575 -206.44553 12.74022 2.91646 -206.92870 997.19626
|
|
1455.0000 -216.79541 -205.13920 11.65621 2.93280 -206.60055 970.38071
|
|
1460.0000 -218.25004 -208.01360 10.23644 2.88440 -207.57254 932.73426
|
|
1465.0000 -218.99884 -209.28034 9.71850 2.90379 -207.18329 953.08738
|
|
1470.0000 -218.70756 -206.11807 12.58949 2.88999 -207.46031 982.57370
|
|
1475.0000 -219.18755 -208.23599 10.95156 2.90476 -207.16371 961.81448
|
|
1480.0000 -218.20019 -208.02991 10.17028 2.87055 -207.85072 931.56898
|
|
1485.0000 -218.22043 -208.58593 9.63450 2.87920 -207.67712 941.93337
|
|
1490.0000 -219.70272 -209.74013 9.96260 2.86698 -207.92243 950.48055
|
|
1495.0000 -219.53591 -209.50154 10.03437 2.81538 -208.95875 928.68535
|
|
1500.0000 -219.65713 -209.87527 9.78186 2.84034 -208.45745 929.95834
|
|
MELTING PROCESS: loop number 7 T-loop= 1021.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1021.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.62597 -2.30045 2.68790
|
|
force_rgl> df(natom) -0.07613 -1.82477 0.55475
|
|
1505.0000 -217.82968 -206.36567 11.46401 2.81965 -208.87290 922.98802
|
|
1510.0000 -217.35219 -205.40984 11.94235 3.04742 -204.29863 1053.72084
|
|
1515.0000 -215.59036 -204.04828 11.54208 3.02139 -204.82139 1045.55953
|
|
1520.0000 -217.29521 -207.18760 10.10761 3.08393 -203.56554 1069.60619
|
|
1525.0000 -217.46690 -206.26119 11.20571 2.94259 -206.40398 1001.16454
|
|
1530.0000 -216.63025 -206.11113 10.51913 3.02586 -204.73171 1025.81010
|
|
1535.0000 -217.09213 -206.15830 10.93383 2.98351 -205.58222 995.70108
|
|
1540.0000 -216.44196 -205.62126 10.82070 2.94413 -206.37308 999.52862
|
|
1545.0000 -216.07231 -204.56430 11.50801 2.99393 -205.37288 1028.40333
|
|
1550.0000 -216.78215 -204.62375 12.15841 2.96611 -205.93157 969.58375
|
|
1555.0000 -217.75055 -204.37423 13.37633 3.00683 -205.11389 1015.72878
|
|
1560.0000 -214.69998 -204.01989 10.68009 3.02619 -204.72501 1033.25314
|
|
1565.0000 -217.14746 -205.27632 11.87114 3.01610 -204.92771 1025.08175
|
|
1570.0000 -214.88869 -203.31359 11.57510 3.01489 -204.95208 1014.21126
|
|
1575.0000 -214.04913 -201.23805 12.81108 3.13049 -202.63042 1083.82913
|
|
1580.0000 -217.28834 -204.40705 12.88129 3.12383 -202.76425 1118.13728
|
|
1585.0000 -217.05685 -204.74727 12.30958 3.07381 -203.76862 1071.95672
|
|
1590.0000 -217.51832 -205.83325 11.68507 3.01468 -204.95629 1046.97192
|
|
1595.0000 -218.36267 -206.23721 12.12546 2.94880 -206.27921 993.27876
|
|
1600.0000 -215.08598 -203.60201 11.48398 3.06429 -203.95992 1097.76583
|
|
1605.0000 -217.86548 -205.27629 12.58918 3.03892 -204.46939 1039.84947
|
|
1610.0000 -218.02404 -205.51939 12.50465 2.97854 -205.68202 1008.82718
|
|
1615.0000 -216.55274 -202.06777 14.48497 3.07767 -203.69121 1048.71502
|
|
1620.0000 -216.30081 -203.93683 12.36399 3.09164 -203.41063 1072.47008
|
|
1625.0000 -216.18532 -203.45389 12.73143 3.08141 -203.61602 1106.22679
|
|
1630.0000 -215.54746 -204.30224 11.24522 3.06884 -203.86842 1052.31310
|
|
1635.0000 -216.93081 -206.00825 10.92256 2.99259 -205.39994 1009.00498
|
|
1640.0000 -216.56024 -205.34162 11.21862 2.97695 -205.71401 1034.38979
|
|
1645.0000 -214.79320 -202.64730 12.14590 3.03386 -204.57104 1059.76106
|
|
1650.0000 -218.22137 -206.79904 11.42232 3.01402 -204.96942 1010.95640
|
|
1655.0000 -218.28416 -206.21400 12.07016 2.96529 -205.94815 1001.22773
|
|
1660.0000 -220.21392 -208.68237 11.53156 2.88200 -207.62082 934.03451
|
|
1665.0000 -218.29632 -206.67395 11.62238 2.89747 -207.31017 971.79773
|
|
1670.0000 -217.83993 -205.52703 12.31290 2.97761 -205.70062 1006.64190
|
|
1675.0000 -216.90507 -205.04502 11.86004 3.00118 -205.22729 1033.01673
|
|
1680.0000 -215.25927 -204.70974 10.54953 3.04927 -204.26155 1044.04069
|
|
1685.0000 -218.42250 -205.07888 13.34363 2.96717 -205.91043 964.96882
|
|
1690.0000 -218.12982 -205.00854 13.12128 3.01547 -204.94028 1026.86846
|
|
1695.0000 -217.53197 -205.47483 12.05714 3.05498 -204.14694 1071.79934
|
|
1700.0000 -216.86675 -204.13111 12.73563 3.03181 -204.61212 1037.09362
|
|
1705.0000 -215.17147 -203.98667 11.18480 3.03464 -204.55542 1019.05931
|
|
1710.0000 -215.38862 -203.44688 11.94174 3.09563 -203.33042 1082.80681
|
|
1715.0000 -214.26711 -201.06356 13.20355 3.14417 -202.35570 1104.34106
|
|
1720.0000 -216.31281 -204.59170 11.72111 3.05926 -204.06100 1076.48758
|
|
1725.0000 -219.36834 -207.72709 11.64125 2.92348 -206.78785 974.46718
|
|
1730.0000 -217.64321 -204.73844 12.90478 2.99588 -205.33384 1022.67091
|
|
1735.0000 -217.21284 -205.56485 11.64799 2.96571 -205.93960 1021.08509
|
|
1740.0000 -217.91807 -205.18746 12.73062 2.99999 -205.25121 1027.74607
|
|
1745.0000 -214.65071 -201.05273 13.59798 3.13445 -202.55093 1108.12959
|
|
1750.0000 -215.31728 -201.07169 14.24560 3.19765 -201.28155 1133.15954
|
|
MELTING PROCESS: loop number 8 T-loop= 1121.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1121.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.30568 -7.21172 -3.24260
|
|
force_rgl> df(natom) 6.44283 -0.16671 -4.69207
|
|
1755.0000 -212.74673 -202.44670 10.30003 3.17332 -201.77026 1132.28347
|
|
1760.0000 -214.65752 -202.06473 12.59279 3.07451 -203.75465 1038.80440
|
|
1765.0000 -214.19656 -197.70494 16.49162 3.25996 -200.03024 1184.58552
|
|
1770.0000 -213.68932 -200.80989 12.87943 3.19426 -201.34966 1130.85587
|
|
1775.0000 -214.55340 -201.48584 13.06757 3.22600 -200.71224 1171.49007
|
|
1780.0000 -214.72594 -202.67345 12.05249 3.14197 -202.39979 1095.21287
|
|
1785.0000 -215.04718 -204.21787 10.82931 3.10154 -203.21175 1070.65813
|
|
1790.0000 -214.97353 -202.42028 12.55325 3.19386 -201.35784 1135.61941
|
|
1795.0000 -215.43543 -203.57138 11.86405 3.08941 -203.45541 1074.67514
|
|
1800.0000 -214.88453 -201.21367 13.67086 3.11157 -203.01040 1110.22624
|
|
1805.0000 -215.11753 -203.06824 12.04929 3.10882 -203.06561 1070.81410
|
|
1810.0000 -215.86874 -202.64514 13.22360 3.10005 -203.24176 1083.61617
|
|
1815.0000 -213.83799 -198.21703 15.62097 3.30236 -199.17884 1218.22193
|
|
1820.0000 -212.74107 -200.41593 12.32515 3.29897 -199.24686 1197.28195
|
|
1825.0000 -214.91100 -202.15545 12.75556 3.14420 -202.35504 1079.97681
|
|
1830.0000 -214.83133 -201.61550 13.21583 3.17774 -201.68158 1143.92635
|
|
1835.0000 -211.19491 -198.83731 12.35760 3.28382 -199.55106 1174.55946
|
|
1840.0000 -211.37692 -198.63985 12.73707 3.30354 -199.15500 1187.50428
|
|
1845.0000 -212.57214 -198.25358 14.31855 3.23805 -200.47034 1139.81514
|
|
1850.0000 -214.20083 -198.46511 15.73573 3.31992 -198.82600 1234.11382
|
|
1855.0000 -217.05372 -202.94127 14.11245 3.17848 -201.66671 1140.18579
|
|
1860.0000 -211.80664 -196.84123 14.96541 3.28895 -199.44802 1165.90317
|
|
1865.0000 -212.34846 -199.84434 12.50413 3.29611 -199.30435 1193.53599
|
|
1870.0000 -215.30303 -201.02246 14.28057 3.23043 -200.62321 1159.00556
|
|
1875.0000 -215.05366 -199.22441 15.82925 3.21539 -200.92528 1177.95611
|
|
1880.0000 -215.95339 -201.16614 14.78725 3.27284 -199.77155 1214.14936
|
|
1885.0000 -213.72405 -200.23607 13.48798 3.24261 -200.37874 1176.09822
|
|
1890.0000 -217.56047 -204.01857 13.54191 3.14935 -202.25159 1133.22446
|
|
1895.0000 -215.84123 -204.04943 11.79180 3.04998 -204.24736 1062.60442
|
|
1900.0000 -212.41479 -200.22062 12.19417 3.12233 -202.79437 1081.23750
|
|
1905.0000 -213.84044 -200.96904 12.87140 3.18892 -201.45690 1156.82718
|
|
1910.0000 -213.16540 -201.37078 11.79462 3.24949 -200.24044 1164.63086
|
|
1915.0000 -215.32554 -203.04935 12.27620 3.15145 -202.20954 1086.00926
|
|
1920.0000 -215.40894 -202.31097 13.09797 3.13521 -202.53562 1075.44323
|
|
1925.0000 -215.60198 -200.48126 15.12072 3.26968 -199.83500 1188.10011
|
|
1930.0000 -217.70427 -203.92250 13.78177 3.12037 -202.83366 1106.13133
|
|
1935.0000 -214.45684 -201.45266 13.00418 3.12913 -202.65765 1108.77640
|
|
1940.0000 -212.60854 -200.33272 12.27583 3.20502 -201.13368 1146.22724
|
|
1945.0000 -211.39267 -199.00498 12.38769 3.27648 -199.69839 1157.87428
|
|
1950.0000 -213.15368 -200.74750 12.40618 3.23548 -200.52198 1171.67101
|
|
1955.0000 -214.73699 -200.06244 14.67455 3.23231 -200.58559 1163.25632
|
|
1960.0000 -213.94728 -201.53715 12.41013 3.19098 -201.41561 1119.55752
|
|
1965.0000 -215.38652 -201.82635 13.56017 3.15287 -202.18104 1083.49348
|
|
1970.0000 -214.07164 -199.59314 14.47850 3.19904 -201.25365 1117.13216
|
|
1975.0000 -214.84325 -199.43150 15.41175 3.28808 -199.46552 1213.58369
|
|
1980.0000 -213.00071 -200.09900 12.90171 3.28793 -199.46847 1217.72837
|
|
1985.0000 -216.39565 -201.24573 15.14991 3.18185 -201.59888 1105.45685
|
|
1990.0000 -216.20256 -202.95862 13.24393 3.15973 -202.04315 1125.53896
|
|
1995.0000 -212.54605 -199.85554 12.69051 3.19070 -201.42130 1121.97853
|
|
2000.0000 -213.07500 -197.71313 15.36187 3.29814 -199.26356 1204.61961
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 41.6589190 [s].
|
|
main_MD> Deallocating global variables
|