nanoparticlesims/growth_Melting_Silver_ICO_4091/meltingSims/run_55/melt.log

549 lines
53 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_55.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 = 55 ntipo2 = 0
read_input> Finish reading input
main_MD> Allocating global variables
main_MD> Number of outputs that will be created: 450
main_MD> Size of nv and nvoiz: 55 5500
main_MD> Size of nv and nvoiz: 55 5500
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 = 55
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> 5.0362156833105458E-002 5.0399139155604317E-002 -3.8839998842642068E-002 initial drift of cluster / NP1 for coalescence
init> 0.34520914437579370 0.36378399187156907 0.30928434536269439 scaling for velocity /for coalescence NP1
init.f90 > facguy = 1.7576403347224071E-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) -0.20872 0.41834 -1.64412
force_rgl> df(natom) -0.81807 0.14778 2.77514
preparo> THERMALIZATION PROCESS AT 267.26994973393784
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
5000 -137.94916581430994 1.6256654404934041 -139.57483125480334 3.6130373382521185E-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 9
MELTING PROCESS: loop number 1 T-loop= 368.00000000000000
main_MD> interactions number 1 at Temperature= 368.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 1.65009 2.16970 1.75977
force_rgl> df(natom) 1.46334 1.73024 1.05437
5.0000 -138.87805 -136.41768 2.46038 1.73257 -137.19276 294.05105
10.0000 -138.63201 -136.00821 2.62380 1.81458 -136.00674 372.37579
15.0000 -138.75493 -136.16311 2.59182 1.79882 -136.23466 343.84195
20.0000 -138.76487 -135.93411 2.83077 1.81561 -135.99181 363.58179
25.0000 -138.21457 -135.55753 2.65704 1.85980 -135.35276 393.75598
30.0000 -138.53480 -135.10039 3.43441 1.88866 -134.93535 419.71842
35.0000 -138.04151 -135.19164 2.84987 1.84561 -135.55802 381.47207
40.0000 -138.11063 -135.52010 2.59052 1.86596 -135.26367 398.54999
45.0000 -138.29617 -136.04183 2.25434 1.82183 -135.90191 359.30672
50.0000 -138.60520 -136.05848 2.54672 1.81313 -136.02772 345.13517
55.0000 -138.46086 -136.48759 1.97327 1.80194 -136.18948 332.53357
60.0000 -137.71143 -135.51673 2.19470 1.81886 -135.94478 346.92639
65.0000 -138.36914 -135.89732 2.47182 1.82490 -135.85747 338.62443
70.0000 -137.98568 -135.22939 2.75629 1.87135 -135.18571 394.55589
75.0000 -138.14231 -135.80157 2.34074 1.84509 -135.56552 379.87602
80.0000 -138.80607 -136.60354 2.20253 1.79015 -136.36004 342.31650
85.0000 -138.60259 -135.83362 2.76897 1.80807 -136.10089 340.37167
90.0000 -137.91593 -134.90599 3.00994 1.86847 -135.22732 403.92568
95.0000 -138.71005 -135.95138 2.75867 1.86565 -135.26807 415.06591
100.0000 -138.54012 -135.82913 2.71099 1.83144 -135.76295 379.10361
105.0000 -138.98577 -136.55757 2.42819 1.80214 -136.18670 352.83484
110.0000 -138.76663 -136.65079 2.11584 1.78574 -136.42386 329.87885
115.0000 -138.65703 -135.76673 2.89030 1.79264 -136.32407 335.44034
120.0000 -138.37961 -135.91184 2.46778 1.84161 -135.61579 383.59613
125.0000 -138.10940 -135.39117 2.71823 1.84945 -135.50239 391.33436
130.0000 -138.13418 -135.42559 2.70858 1.83970 -135.64342 378.86107
135.0000 -138.83325 -136.46076 2.37249 1.83452 -135.71833 396.37540
140.0000 -138.84897 -136.24451 2.60446 1.79370 -136.30871 358.65393
145.0000 -139.14876 -136.93554 2.21322 1.77639 -136.55905 343.75332
150.0000 -139.27549 -136.61680 2.65869 1.75234 -136.90694 319.99556
155.0000 -138.36974 -135.28946 3.08028 1.80176 -136.19219 368.17062
160.0000 -138.03694 -135.33637 2.70057 1.84561 -135.55801 411.15333
165.0000 -138.37471 -135.96034 2.41437 1.82977 -135.78700 392.01301
170.0000 -138.65640 -135.61335 3.04305 1.81592 -135.98733 367.31277
175.0000 -138.29067 -135.79515 2.49553 1.83011 -135.78219 389.23479
180.0000 -138.42255 -135.53872 2.88383 1.85402 -135.43630 417.53545
185.0000 -138.69209 -136.23044 2.46165 1.84094 -135.62552 400.82926
190.0000 -138.56879 -136.17356 2.39523 1.79246 -136.32663 352.05019
195.0000 -138.98396 -135.75515 3.22881 1.81543 -135.99443 378.90357
200.0000 -138.49418 -135.96935 2.52483 1.80760 -136.10774 373.62883
205.0000 -138.21992 -135.17394 3.04598 1.86447 -135.28526 425.05431
210.0000 -138.75269 -135.42470 3.32799 1.84888 -135.51070 409.22545
215.0000 -138.53190 -135.65641 2.87549 1.83379 -135.72889 393.38290
220.0000 -138.58872 -136.28918 2.29954 1.81388 -136.01690 374.25527
225.0000 -138.71160 -135.81063 2.90097 1.80520 -136.14243 370.72137
230.0000 -139.16658 -136.26609 2.90049 1.79049 -136.35511 354.70701
235.0000 -138.16504 -136.03438 2.13066 1.82055 -135.92044 377.48124
240.0000 -138.87071 -135.85527 3.01544 1.81659 -135.97769 380.40429
245.0000 -139.07511 -136.62863 2.44648 1.79831 -136.24207 362.52222
250.0000 -138.89066 -136.38106 2.50960 1.78882 -136.37936 356.90316
MELTING PROCESS: loop number 2 T-loop= 468.00000000000000
main_MD> interactions number 2 at Temperature= 468.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -1.60645 -2.09267 1.59865
force_rgl> df(natom) 0.81841 -0.04920 0.28792
255.0000 -138.55714 -135.46611 3.09103 1.81658 -135.97775 379.24500
260.0000 -137.58965 -134.26221 3.32744 1.88102 -135.04584 441.62621
265.0000 -137.78785 -134.35878 3.42908 1.93521 -134.26217 483.63717
270.0000 -137.73898 -134.32635 3.41263 1.92953 -134.34430 476.04293
275.0000 -137.28794 -133.88004 3.40789 1.91929 -134.49235 479.65237
280.0000 -138.11012 -135.03886 3.07126 1.93315 -134.29194 481.89273
285.0000 -137.94314 -135.00030 2.94284 1.90181 -134.74514 460.17702
290.0000 -138.25169 -135.34010 2.91159 1.89326 -134.86878 454.42781
295.0000 -137.62859 -134.60863 3.01996 1.89949 -134.77872 456.31281
300.0000 -137.59315 -134.91994 2.67321 1.90319 -134.72515 444.44062
305.0000 -137.19948 -133.97683 3.22265 1.90683 -134.67261 445.53332
310.0000 -137.81823 -134.48401 3.33422 1.96799 -133.78801 498.84488
315.0000 -137.64781 -134.08122 3.56659 1.91208 -134.59660 462.30718
320.0000 -137.97771 -134.85082 3.12689 1.93373 -134.28353 481.04693
325.0000 -137.54449 -134.31067 3.23382 1.89771 -134.80452 454.65073
330.0000 -137.62693 -134.81458 2.81235 1.92094 -134.46846 477.18347
335.0000 -137.52025 -134.15189 3.36836 1.93464 -134.27043 491.73992
340.0000 -138.05014 -134.01213 4.03800 1.95240 -134.01354 503.11645
345.0000 -138.35207 -135.26863 3.08343 1.90884 -134.64355 463.71120
350.0000 -137.85694 -133.98296 3.87398 1.92819 -134.36372 470.13501
355.0000 -137.38532 -133.92019 3.46513 1.96522 -133.82816 494.76271
360.0000 -137.43283 -133.77444 3.65839 1.97469 -133.69116 512.70608
365.0000 -138.08487 -135.03717 3.04770 1.92100 -134.46761 463.35100
370.0000 -137.76527 -134.84028 2.92499 1.87782 -135.09209 430.42005
375.0000 -138.31233 -135.22358 3.08875 1.87044 -135.19887 425.55654
380.0000 -138.65040 -135.70811 2.94230 1.84027 -135.63517 414.64197
385.0000 -137.53892 -134.28264 3.25628 1.86994 -135.20611 441.28200
390.0000 -138.66571 -135.34072 3.32499 1.91501 -134.55421 487.45460
395.0000 -138.47540 -134.73644 3.73895 1.89509 -134.84233 469.67930
400.0000 -138.17148 -134.77870 3.39278 1.92990 -134.33895 489.28841
405.0000 -137.78269 -134.42269 3.36000 1.91924 -134.49311 481.26124
410.0000 -139.10173 -134.96205 4.13968 1.90605 -134.68392 481.32256
415.0000 -137.55526 -134.03517 3.52009 1.91282 -134.58587 491.73178
420.0000 -138.27536 -135.20758 3.06778 1.88377 -135.00612 451.44496
425.0000 -137.12894 -133.99240 3.13655 1.90734 -134.66514 475.08006
430.0000 -138.67591 -134.61598 4.05993 1.92782 -134.36898 498.39002
435.0000 -138.59297 -135.64833 2.94464 1.87916 -135.07268 457.19024
440.0000 -137.81539 -134.53562 3.27977 1.87806 -135.08867 449.66498
445.0000 -137.56997 -134.58399 2.98598 1.91157 -134.60406 480.82560
450.0000 -138.48017 -135.00930 3.47087 1.88729 -134.95515 458.81909
455.0000 -138.22344 -134.25506 3.96838 1.90644 -134.67820 476.20760
460.0000 -138.00489 -134.97838 3.02651 1.91097 -134.61273 487.19477
465.0000 -138.70296 -136.18977 2.51319 1.84512 -135.56505 428.20281
470.0000 -139.06348 -135.80688 3.25660 1.84596 -135.55293 429.45002
475.0000 -137.73849 -134.60886 3.12964 1.87411 -135.14584 450.90189
480.0000 -137.75539 -133.82350 3.93190 1.94723 -134.08827 530.79533
485.0000 -137.23765 -133.25237 3.98528 1.96970 -133.76335 527.46518
490.0000 -137.99383 -134.22914 3.76468 1.95134 -134.02890 512.47054
495.0000 -138.21527 -134.79320 3.42207 1.91367 -134.57372 483.84794
500.0000 -138.02560 -134.50146 3.52414 1.92403 -134.42378 495.27225
MELTING PROCESS: loop number 3 T-loop= 568.00000000000000
main_MD> interactions number 3 at Temperature= 568.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -0.41438 2.10253 -1.37303
force_rgl> df(natom) 0.29999 -0.50321 3.49091
505.0000 -137.43472 -133.26806 4.16667 1.95790 -133.93403 531.28830
510.0000 -136.83273 -133.23416 3.59857 2.02434 -132.97314 581.79922
515.0000 -137.26730 -133.17717 4.09013 2.03357 -132.83953 584.82926
520.0000 -136.81542 -131.99052 4.82490 2.01289 -133.13873 578.60922
525.0000 -137.33137 -132.92961 4.40176 2.06642 -132.36447 619.07784
530.0000 -136.68106 -132.41481 4.26625 2.04442 -132.68266 592.98428
535.0000 -138.47186 -134.30061 4.17125 2.00725 -133.22024 558.77604
540.0000 -138.07026 -134.32287 3.74740 1.93875 -134.21096 504.88635
545.0000 -137.53835 -133.65810 3.88025 1.96443 -133.83956 526.21159
550.0000 -137.19083 -133.01787 4.17295 1.98482 -133.54467 539.84910
555.0000 -136.90364 -132.96078 3.94286 1.97818 -133.64068 546.02388
560.0000 -137.22216 -133.40336 3.81879 1.98481 -133.54475 550.51865
565.0000 -137.29110 -133.00179 4.28931 1.99308 -133.42523 557.12588
570.0000 -136.90124 -132.48262 4.41861 2.06428 -132.39545 625.54406
575.0000 -137.45303 -133.19139 4.26164 2.06247 -132.42158 610.84385
580.0000 -137.00587 -133.16070 3.84517 2.03687 -132.79189 584.22023
585.0000 -136.24901 -132.59243 3.65657 1.99567 -133.38770 548.01990
590.0000 -136.52898 -132.26234 4.26664 2.03991 -132.74796 557.74247
595.0000 -136.27454 -131.50152 4.77302 2.06449 -132.39248 596.28594
600.0000 -136.76798 -133.19433 3.57366 2.06088 -132.44457 622.72692
605.0000 -137.26581 -133.32735 3.93847 1.99835 -133.34893 549.87938
610.0000 -137.39720 -132.95679 4.44041 2.01755 -133.07129 573.33845
615.0000 -137.76436 -133.15829 4.60607 2.00553 -133.24510 566.47467
620.0000 -137.45628 -133.77796 3.67832 1.98936 -133.47900 531.26012
625.0000 -137.12651 -132.06959 5.05692 2.03910 -132.75967 591.21915
630.0000 -136.23769 -132.07684 4.16085 2.06519 -132.38228 619.35550
635.0000 -136.50116 -132.53539 3.96577 2.04568 -132.66443 602.02892
640.0000 -137.09186 -132.12367 4.96819 2.08783 -132.05485 635.77171
645.0000 -136.61869 -132.39830 4.22039 2.08943 -132.03179 635.00007
650.0000 -137.56023 -133.39047 4.16976 2.01411 -133.12105 564.47522
655.0000 -137.57357 -133.43119 4.14238 2.00710 -133.22244 561.52209
660.0000 -137.70944 -133.97955 3.72988 1.95681 -133.94972 519.55431
665.0000 -137.62056 -133.91628 3.70429 1.96140 -133.88334 527.81088
670.0000 -137.12708 -133.45262 3.67446 1.95990 -133.90499 523.54994
675.0000 -137.61926 -132.85122 4.76805 1.98307 -133.56999 550.27923
680.0000 -137.54078 -133.50747 4.03331 1.96934 -133.76847 525.87629
685.0000 -137.98958 -134.90662 3.08296 1.93487 -134.26709 506.33313
690.0000 -137.56858 -133.70826 3.86032 1.95776 -133.93596 518.43114
695.0000 -137.25037 -133.69643 3.55394 1.99935 -133.33447 557.00804
700.0000 -137.20542 -132.81022 4.39520 1.97616 -133.66994 522.96286
705.0000 -137.65195 -133.54545 4.10650 1.99430 -133.40751 546.79236
710.0000 -137.27672 -133.89056 3.38616 1.95620 -133.95855 522.61961
715.0000 -136.54331 -132.57904 3.96428 2.01302 -133.13686 568.42771
720.0000 -137.78333 -134.05597 3.72737 2.03463 -132.82431 579.28918
725.0000 -137.35758 -133.84003 3.51755 1.96756 -133.79433 532.52747
730.0000 -137.07024 -133.30073 3.76951 1.94822 -134.07391 519.68385
735.0000 -137.55925 -133.76473 3.79453 1.97121 -133.74155 536.77175
740.0000 -137.75012 -133.74157 4.00855 1.95723 -133.94367 522.40907
745.0000 -137.09605 -133.97469 3.12136 1.98460 -133.54778 544.63855
750.0000 -137.87910 -134.31518 3.56392 1.93304 -134.29354 502.92644
MELTING PROCESS: loop number 4 T-loop= 668.00000000000000
main_MD> interactions number 4 at Temperature= 668.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 5.16448 1.81356 -0.42959
force_rgl> df(natom) -0.06726 0.13595 -0.07211
755.0000 -137.07158 -133.58771 3.48387 1.94186 -134.16601 511.37606
760.0000 -137.09901 -132.88959 4.20942 1.99355 -133.41838 559.93973
765.0000 -136.79396 -132.44871 4.34525 2.03337 -132.84255 567.89809
770.0000 -135.37931 -130.56933 4.80998 2.12528 -131.51332 646.54338
775.0000 -134.39877 -130.30947 4.08930 2.18682 -130.62318 629.50878
780.0000 -134.57419 -129.35693 5.21726 2.26592 -129.47923 685.76513
785.0000 -135.08459 -130.51754 4.56705 2.19698 -130.47636 633.83990
790.0000 -133.43513 -127.95729 5.47784 2.26142 -129.54430 677.72122
795.0000 -134.95166 -129.77272 5.17894 2.32024 -128.69359 726.67190
800.0000 -133.86583 -128.63027 5.23556 2.28806 -129.15900 691.03573
805.0000 -134.48709 -129.89387 4.59323 2.30351 -128.93559 709.02215
810.0000 -133.29633 -128.52306 4.77327 2.23509 -129.92512 655.55391
815.0000 -133.89171 -128.93743 4.95427 2.27428 -129.35828 676.40264
820.0000 -133.68628 -128.55645 5.12982 2.31646 -128.74835 721.60911
825.0000 -133.48072 -128.61941 4.86131 2.33114 -128.53600 732.30286
830.0000 -134.97114 -130.62159 4.34956 2.24757 -129.74457 682.89075
835.0000 -134.15713 -129.45882 4.69831 2.22113 -130.12704 669.77834
840.0000 -134.10187 -129.44665 4.65521 2.24419 -129.79355 652.32374
845.0000 -134.29596 -129.88221 4.41374 2.23089 -129.98592 646.70668
850.0000 -135.09780 -130.73031 4.36749 2.20402 -130.37446 621.31062
855.0000 -135.17364 -130.68601 4.48763 2.22009 -130.14202 658.21824
860.0000 -133.74165 -129.17030 4.57135 2.20520 -130.35748 649.51254
865.0000 -135.03959 -129.64620 5.39339 2.29219 -129.09936 710.19639
870.0000 -134.91705 -130.09083 4.82622 2.26092 -129.55150 663.18611
875.0000 -134.22939 -130.11843 4.11097 2.23376 -129.94441 653.76861
880.0000 -134.47594 -129.48563 4.99031 2.32712 -128.59422 709.98447
885.0000 -133.39500 -128.25213 5.14287 2.28307 -129.23123 696.78578
890.0000 -134.49222 -129.86684 4.62538 2.28656 -129.18074 716.38375
895.0000 -134.61275 -130.40695 4.20580 2.22438 -130.08000 642.25188
900.0000 -134.89421 -130.07985 4.81436 2.19428 -130.51540 633.86284
905.0000 -135.06534 -131.14952 3.91582 2.17932 -130.73165 635.39589
910.0000 -134.44446 -129.27291 5.17155 2.24849 -129.73136 683.95549
915.0000 -133.85464 -128.32420 5.53044 2.30880 -128.85904 719.02610
920.0000 -133.21641 -129.12573 4.09067 2.27410 -129.36096 679.78802
925.0000 -134.23118 -129.26999 4.96119 2.27421 -129.35940 665.12450
930.0000 -135.19813 -130.52424 4.67389 2.22808 -130.02655 648.02503
935.0000 -134.61283 -129.64237 4.97046 2.25419 -129.64882 698.37908
940.0000 -135.02228 -130.55924 4.46304 2.24685 -129.75500 667.34367
945.0000 -134.51703 -130.15804 4.35898 2.17753 -130.75753 631.67868
950.0000 -134.59918 -129.43005 5.16913 2.25663 -129.61360 677.80195
955.0000 -136.12338 -131.20627 4.91711 2.22165 -130.11957 673.95739
960.0000 -135.75156 -130.81301 4.93855 2.13166 -131.42095 588.06757
965.0000 -134.38401 -130.01356 4.37044 2.23032 -129.99413 668.79470
970.0000 -135.19323 -131.39062 3.80261 2.20636 -130.34056 623.34719
975.0000 -135.30464 -131.03981 4.26484 2.11424 -131.67295 562.09491
980.0000 -134.68620 -129.86316 4.82304 2.20913 -130.30052 638.56105
985.0000 -134.22219 -129.76228 4.45991 2.22634 -130.05168 663.15562
990.0000 -133.92139 -130.16445 3.75694 2.25462 -129.64266 672.72938
995.0000 -135.30940 -130.69329 4.61611 2.20718 -130.32877 659.36573
1000.0000 -133.17671 -128.33384 4.84287 2.25161 -129.68624 684.05612
MELTING PROCESS: loop number 5 T-loop= 768.00000000000000
main_MD> interactions number 5 at Temperature= 768.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 2.70233 -1.22182 -1.18604
force_rgl> df(natom) -0.37388 -1.81064 -0.92876
1005.0000 -133.79941 -127.77353 6.02588 2.36787 -128.00482 789.31795
1010.0000 -134.46748 -128.30036 6.16712 2.36828 -127.99882 759.93464
1015.0000 -131.84562 -126.59428 5.25134 2.40825 -127.42085 774.52053
1020.0000 -133.59493 -125.80027 7.79466 2.48525 -126.30726 838.72665
1025.0000 -131.86490 -126.26594 5.59897 2.47927 -126.39362 832.15238
1030.0000 -133.21140 -127.29821 5.91319 2.46342 -126.62296 818.46171
1035.0000 -133.83159 -127.59872 6.23288 2.40234 -127.50624 798.14000
1040.0000 -134.23799 -128.74444 5.49355 2.34390 -128.35146 737.01225
1045.0000 -134.13840 -128.73021 5.40818 2.31976 -128.70063 730.49091
1050.0000 -134.05015 -127.77371 6.27644 2.35609 -128.17522 747.09001
1055.0000 -134.19256 -128.65983 5.53274 2.34722 -128.30352 742.07055
1060.0000 -133.03472 -127.20758 5.82715 2.35580 -128.17943 732.33215
1065.0000 -133.57122 -128.16828 5.40294 2.38546 -127.75045 761.35638
1070.0000 -133.75661 -127.96197 5.79464 2.37146 -127.95290 784.32184
1075.0000 -134.38666 -129.20761 5.17905 2.34355 -128.35657 748.43195
1080.0000 -134.10349 -129.01662 5.08687 2.31257 -128.80464 718.95226
1085.0000 -133.75676 -127.79230 5.96446 2.36857 -127.99462 770.93227
1090.0000 -132.73981 -126.15462 6.58519 2.47057 -126.51953 823.51880
1095.0000 -134.09201 -127.90325 6.18876 2.46325 -126.62539 816.03213
1100.0000 -132.76327 -127.23515 5.52812 2.44270 -126.92259 804.46887
1105.0000 -132.94938 -126.80441 6.14497 2.46538 -126.59458 820.44018
1110.0000 -133.63488 -127.98325 5.65163 2.37428 -127.91214 779.23174
1115.0000 -133.99646 -129.03990 4.95656 2.35936 -128.12793 767.70964
1120.0000 -132.28024 -128.47277 3.80747 2.28554 -129.19554 680.72512
1125.0000 -133.35438 -127.34666 6.00772 2.36505 -128.04558 775.32402
1130.0000 -133.33779 -127.93497 5.40281 2.35590 -128.17790 745.34972
1135.0000 -132.36219 -126.65322 5.70897 2.43428 -127.04432 816.43209
1140.0000 -132.18203 -125.71975 6.46228 2.48586 -126.29833 839.24621
1145.0000 -132.34669 -126.59288 5.75381 2.48836 -126.26215 849.12418
1150.0000 -133.01936 -126.82921 6.19015 2.45251 -126.78064 780.16491
1155.0000 -133.66146 -128.51159 5.14987 2.36390 -128.06217 732.88095
1160.0000 -134.18115 -128.69416 5.48699 2.30448 -128.92153 717.10819
1165.0000 -134.76715 -128.87545 5.89170 2.33821 -128.43370 742.60156
1170.0000 -133.04664 -127.19316 5.85348 2.33130 -128.53371 751.62030
1175.0000 -133.56270 -127.54521 6.01748 2.43146 -127.08510 821.22334
1180.0000 -132.46504 -127.86682 4.59823 2.40599 -127.45353 797.31724
1185.0000 -133.01166 -127.85932 5.15234 2.38952 -127.69170 765.46266
1190.0000 -131.72437 -126.89739 4.82698 2.40042 -127.53412 764.08101
1195.0000 -133.74998 -127.45436 6.29562 2.38591 -127.74389 752.93641
1200.0000 -133.79023 -128.55518 5.23505 2.32572 -128.61436 726.81824
1205.0000 -133.74768 -127.06715 6.68053 2.38952 -127.69176 771.62531
1210.0000 -133.91713 -127.88692 6.03020 2.43617 -127.01703 803.20708
1215.0000 -133.24270 -128.02891 5.21379 2.38611 -127.74107 761.74599
1220.0000 -132.05735 -127.08325 4.97410 2.40169 -127.51567 769.06269
1225.0000 -134.20444 -127.84987 6.35458 2.42555 -127.17067 781.08916
1230.0000 -133.84927 -127.36620 6.48307 2.38461 -127.76264 746.69898
1235.0000 -134.51746 -128.83426 5.68320 2.40335 -127.49174 777.91787
1240.0000 -134.26442 -129.40556 4.85886 2.28190 -129.24809 689.48535
1245.0000 -133.30418 -127.15514 6.14904 2.32836 -128.57626 721.74254
1250.0000 -133.26252 -127.33785 5.92467 2.42508 -127.17745 811.74149
MELTING PROCESS: loop number 6 T-loop= 868.00000000000000
main_MD> interactions number 6 at Temperature= 868.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -1.44479 1.98768 -2.04767
force_rgl> df(natom) -1.96160 0.88532 1.02794
1255.0000 -133.33412 -127.86674 5.46738 2.39435 -127.62184 782.83224
1260.0000 -133.52419 -126.93665 6.58754 2.37861 -127.84951 782.94856
1265.0000 -133.37616 -126.94597 6.43019 2.50595 -126.00790 877.55339
1270.0000 -131.02858 -124.82018 6.20841 2.49636 -126.14652 851.14701
1275.0000 -131.50825 -125.17383 6.33442 2.52011 -125.80297 873.18500
1280.0000 -131.69443 -125.55947 6.13495 2.50992 -125.95048 870.61111
1285.0000 -131.45711 -125.85149 5.60562 2.48796 -126.26806 811.63344
1290.0000 -132.99073 -125.90928 7.08145 2.48624 -126.29287 871.43156
1295.0000 -132.46708 -126.74072 5.72636 2.42687 -127.15158 782.90874
1300.0000 -131.70583 -125.80098 5.90485 2.51313 -125.90397 834.70236
1305.0000 -132.58198 -126.36614 6.21584 2.49835 -126.11777 844.51760
1310.0000 -131.33368 -124.14508 7.18861 2.54478 -125.44629 884.35303
1315.0000 -130.96496 -123.18431 7.78064 2.70612 -123.11294 979.90031
1320.0000 -131.44056 -125.40762 6.03294 2.61192 -124.47518 930.19752
1325.0000 -132.28956 -126.27925 6.01030 2.43748 -126.99805 827.44736
1330.0000 -132.42486 -125.36063 7.06423 2.49175 -126.21318 877.07792
1335.0000 -133.29815 -127.07534 6.22281 2.45290 -126.77509 826.01408
1340.0000 -131.78891 -125.98534 5.80356 2.48318 -126.33711 822.21620
1345.0000 -131.57333 -125.93395 5.63937 2.52000 -125.80470 838.65666
1350.0000 -132.26350 -125.73832 6.52517 2.55322 -125.32418 907.93584
1355.0000 -131.72562 -125.41320 6.31242 2.57462 -125.01466 902.80617
1360.0000 -131.87969 -125.49752 6.38217 2.51713 -125.84610 885.62039
1365.0000 -132.66229 -125.73472 6.92757 2.50891 -125.96505 867.28089
1370.0000 -132.20177 -125.90609 6.29568 2.47392 -126.47112 842.21672
1375.0000 -133.51394 -126.80072 6.71322 2.47172 -126.50287 821.19395
1380.0000 -132.08240 -125.98561 6.09680 2.50917 -125.96120 885.69279
1385.0000 -131.61894 -125.40960 6.20934 2.53542 -125.58159 876.04702
1390.0000 -130.83427 -124.84443 5.98984 2.56973 -125.08539 926.65240
1395.0000 -131.23438 -125.38856 5.84582 2.54137 -125.49559 864.06343
1400.0000 -130.61446 -125.15261 5.46185 2.59646 -124.69884 924.21686
1405.0000 -131.29947 -124.48863 6.81084 2.60263 -124.60961 901.15581
1410.0000 -132.26210 -125.31570 6.94640 2.58941 -124.80075 907.05178
1415.0000 -132.39565 -126.73816 5.65748 2.49971 -126.09801 857.57223
1420.0000 -131.29013 -125.38079 5.90934 2.51399 -125.89161 888.66431
1425.0000 -132.12576 -126.38243 5.74333 2.53673 -125.56269 881.50919
1430.0000 -133.01000 -126.08956 6.92043 2.55520 -125.29558 881.15941
1435.0000 -131.64777 -124.97388 6.67389 2.48605 -126.29567 829.41086
1440.0000 -133.52056 -127.16847 6.35209 2.47121 -126.51019 823.97094
1445.0000 -132.77543 -126.85637 5.91906 2.43013 -127.10443 819.69174
1450.0000 -132.27974 -126.04642 6.23333 2.41802 -127.27950 821.17546
1455.0000 -131.69457 -124.79983 6.89474 2.56865 -125.10098 887.89888
1460.0000 -130.81933 -124.10413 6.71521 2.58380 -124.88191 909.44157
1465.0000 -131.26343 -125.10454 6.15888 2.58721 -124.83256 913.83102
1470.0000 -132.00964 -125.78143 6.22821 2.52414 -125.74479 860.22794
1475.0000 -132.46072 -125.40586 7.05486 2.58698 -124.83595 933.02419
1480.0000 -131.60562 -126.29086 5.31476 2.45926 -126.68303 833.32533
1485.0000 -132.94114 -127.10196 5.83918 2.42190 -127.22336 826.76317
1490.0000 -132.06358 -125.87915 6.18443 2.41983 -127.25336 784.95154
1495.0000 -132.40556 -125.71185 6.69371 2.56013 -125.22419 909.50919
1500.0000 -130.94754 -123.79726 7.15028 2.58142 -124.91630 922.59275
MELTING PROCESS: loop number 7 T-loop= 968.00000000000000
main_MD> interactions number 7 at Temperature= 968.00000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -1.82457 3.29594 3.03685
force_rgl> df(natom) 0.49660 0.32106 2.02971
1505.0000 -130.78021 -123.42731 7.35289 2.68841 -123.36907 958.51363
1510.0000 -131.62322 -125.18183 6.44139 2.66333 -123.73177 987.23082
1515.0000 -131.33838 -124.31265 7.02573 2.54766 -125.40460 869.07629
1520.0000 -129.78395 -123.59481 6.18913 2.61516 -124.42835 895.40398
1525.0000 -129.64765 -122.05647 7.59118 2.68837 -123.36961 1013.52064
1530.0000 -131.12897 -123.56587 7.56310 2.77246 -122.15350 1058.55785
1535.0000 -129.48981 -123.14132 6.34850 2.70298 -123.15833 1012.97178
1540.0000 -131.16713 -124.52343 6.64370 2.68571 -123.40804 973.52270
1545.0000 -130.50935 -123.84912 6.66023 2.63521 -124.13841 956.90866
1550.0000 -130.82997 -124.44249 6.38748 2.70479 -123.13207 1004.15554
1555.0000 -131.02826 -123.93302 7.09524 2.66699 -123.67874 960.54186
1560.0000 -131.25922 -124.90095 6.35827 2.62562 -124.27704 941.71278
1565.0000 -131.44129 -125.67938 5.76191 2.58944 -124.80038 909.22574
1570.0000 -133.05162 -127.06313 5.98849 2.50290 -126.05188 881.97123
1575.0000 -131.30292 -125.10506 6.19786 2.50053 -126.08625 833.60284
1580.0000 -130.45513 -123.01531 7.43982 2.65915 -123.79222 967.72412
1585.0000 -129.29419 -121.88998 7.40422 2.73891 -122.63868 1021.50531
1590.0000 -128.58111 -121.61697 6.96414 2.75616 -122.38911 1040.02418
1595.0000 -128.97467 -122.24351 6.73116 2.66407 -123.72109 941.62327
1600.0000 -129.59373 -123.56332 6.03040 2.68720 -123.38650 980.84380
1605.0000 -131.47855 -125.14670 6.33185 2.65218 -123.89302 948.55538
1610.0000 -130.96441 -124.70497 6.25944 2.54264 -125.47714 901.60780
1615.0000 -131.79947 -125.81259 5.98688 2.56660 -125.13071 877.82140
1620.0000 -133.28668 -127.02224 6.26444 2.51209 -125.91905 848.13460
1625.0000 -132.66005 -128.04377 4.61628 2.41715 -127.29208 837.02305
1630.0000 -131.25735 -124.84966 6.40769 2.44169 -126.93721 805.43691
1635.0000 -131.49618 -125.42802 6.06816 2.50533 -126.01674 829.54629
1640.0000 -131.46642 -124.71493 6.75149 2.58028 -124.93277 923.45531
1645.0000 -130.00724 -121.32963 8.67761 2.77317 -122.14322 1050.15485
1650.0000 -129.64684 -122.31503 7.33181 2.80992 -121.61165 1058.29427
1655.0000 -131.23587 -123.68331 7.55256 2.70335 -123.15291 981.60132
1660.0000 -130.77696 -123.45099 7.32597 2.75979 -122.33667 1083.81485
1665.0000 -130.71636 -124.50961 6.20675 2.56506 -125.15299 890.37145
1670.0000 -129.90901 -122.51561 7.39340 2.66062 -123.77096 1011.06817
1675.0000 -129.80394 -122.73472 7.06922 2.68517 -123.41589 993.42481
1680.0000 -129.54090 -122.57181 6.96908 2.74796 -122.50783 1057.80615
1685.0000 -130.90133 -122.99238 7.90895 2.72885 -122.78408 1023.50233
1690.0000 -130.57527 -124.19125 6.38402 2.67330 -123.58749 950.00429
1695.0000 -130.25387 -123.47720 6.77667 2.64180 -124.04314 991.30901
1700.0000 -130.50993 -122.46438 8.04555 2.73015 -122.76534 1042.27106
1705.0000 -130.81952 -125.05557 5.76395 2.67762 -123.52502 1003.21622
1710.0000 -130.58902 -124.35279 6.23623 2.67239 -123.60064 991.69175
1715.0000 -131.04889 -124.43790 6.61099 2.61298 -124.45987 925.02073
1720.0000 -131.02765 -124.29075 6.73690 2.61921 -124.36986 945.44007
1725.0000 -132.08952 -125.23676 6.85277 2.58110 -124.92096 900.55545
1730.0000 -131.45147 -124.66711 6.78436 2.57367 -125.02844 918.83813
1735.0000 -130.78278 -124.05716 6.72562 2.57639 -124.98903 927.35757
1740.0000 -131.42483 -124.41609 7.00874 2.63251 -124.17748 930.89152
1745.0000 -132.00318 -125.24751 6.75567 2.67493 -123.56398 1003.84172
1750.0000 -130.90879 -124.10086 6.80793 2.64438 -124.00583 1001.06081
MELTING PROCESS: loop number 8 T-loop= 1068.0000000000000
main_MD> interactions number 8 at Temperature= 1068.0000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) -1.07406 -0.78235 -1.37374
force_rgl> df(natom) -1.07670 1.63225 -0.85744
1755.0000 -129.43397 -121.50152 7.93245 2.72651 -122.81804 1003.12431
1760.0000 -130.38029 -121.12739 9.25290 2.87247 -120.70703 1107.03450
1765.0000 -129.99804 -121.77802 8.22002 2.86501 -120.81494 1130.75887
1770.0000 -129.96861 -121.95129 8.01731 2.76741 -122.22650 1085.88580
1775.0000 -129.76596 -121.56339 8.20258 2.76307 -122.28925 1048.57239
1780.0000 -129.54486 -122.90505 6.63981 2.72896 -122.78253 998.23071
1785.0000 -128.22654 -121.90363 6.32290 2.72843 -122.79025 999.21230
1790.0000 -128.37535 -120.74144 7.63392 2.82529 -121.38935 1106.16818
1795.0000 -130.27937 -122.62278 7.65660 2.86510 -120.81367 1122.69481
1800.0000 -129.93586 -121.58500 8.35086 2.76702 -122.23210 1056.77270
1805.0000 -129.32185 -121.86221 7.45963 2.75860 -122.35391 1062.24570
1810.0000 -128.42636 -122.17471 6.25165 2.78718 -121.94061 1033.67748
1815.0000 -128.75976 -120.78142 7.97834 2.82433 -121.40329 1059.93152
1820.0000 -129.11028 -121.94044 7.16984 2.81956 -121.47230 1098.55161
1825.0000 -130.46445 -121.56362 8.90083 2.83566 -121.23941 1104.28853
1830.0000 -130.18044 -121.54527 8.63518 2.77808 -122.07217 1060.60096
1835.0000 -130.04388 -122.38527 7.65861 2.77955 -122.05083 1064.35682
1840.0000 -129.34635 -121.52504 7.82131 2.78453 -121.97883 1031.63650
1845.0000 -129.68935 -122.41511 7.27424 2.82361 -121.41374 1088.62834
1850.0000 -130.87372 -124.04832 6.82540 2.70857 -123.07742 1023.18300
1855.0000 -131.39323 -123.01727 8.37596 2.67976 -123.49412 988.12199
1860.0000 -130.01135 -123.75729 6.25406 2.67892 -123.50620 979.10593
1865.0000 -128.43133 -121.56171 6.86962 2.68066 -123.48113 940.56037
1870.0000 -131.44001 -122.76277 8.67725 2.76613 -122.24503 1054.85933
1875.0000 -128.58288 -121.62034 6.96255 2.68313 -123.44535 1015.36881
1880.0000 -127.52854 -120.82821 6.70033 2.85164 -121.00834 1100.35524
1885.0000 -128.50721 -118.72473 9.78248 2.93607 -119.78731 1181.07946
1890.0000 -131.76003 -124.40150 7.35853 2.91117 -120.14741 1171.26616
1895.0000 -130.39877 -122.79016 7.60861 2.67414 -123.57539 993.07637
1900.0000 -127.53301 -118.92808 8.60493 2.79695 -121.79922 1089.38176
1905.0000 -130.00694 -123.25389 6.75305 2.88112 -120.58200 1144.09800
1910.0000 -128.51386 -120.01533 8.49853 2.80863 -121.63028 1078.27846
1915.0000 -131.19573 -124.30803 6.88771 2.76017 -122.33118 1037.90346
1920.0000 -131.19566 -123.92453 7.27112 2.63803 -124.09766 985.55573
1925.0000 -130.47932 -122.78908 7.69024 2.68132 -123.47162 1004.79796
1930.0000 -129.54448 -121.99848 7.54600 2.77478 -122.11983 1034.42445
1935.0000 -127.83945 -121.31124 6.52821 2.78778 -121.93189 1038.18762
1940.0000 -128.75706 -120.62632 8.13074 2.83923 -121.18773 1113.24590
1945.0000 -128.55497 -120.03990 8.51507 2.92292 -119.97747 1162.35090
1950.0000 -129.89863 -121.62825 8.27038 2.81545 -121.53174 1126.26430
1955.0000 -129.87220 -122.52658 7.34562 2.73107 -122.75202 1015.88242
1960.0000 -128.33969 -120.40555 7.93414 2.76697 -122.23278 1033.48330
1965.0000 -128.98585 -122.15708 6.82877 2.79634 -121.80810 1044.10536
1970.0000 -129.15853 -121.15443 8.00410 2.83879 -121.19418 1110.88443
1975.0000 -129.95618 -121.99369 7.96249 2.81143 -121.58982 1070.87492
1980.0000 -128.27229 -119.83649 8.43580 2.88156 -120.57556 1153.82427
1985.0000 -128.74637 -119.47542 9.27095 2.92835 -119.89894 1171.82029
1990.0000 -128.98226 -121.24861 7.73366 2.88934 -120.46314 1121.66857
1995.0000 -129.39921 -121.18364 8.21557 2.80655 -121.66041 1086.23046
2000.0000 -129.69913 -122.23274 7.46638 2.82463 -121.39900 1103.13488
MELTING PROCESS: loop number 9 T-loop= 1168.0000000000000
main_MD> interactions number 9 at Temperature= 1168.0000000000000
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
force_rgl> df(1) 8.16596 2.03476 -0.60831
force_rgl> df(natom) -2.81512 -3.46179 2.40486
2005.0000 -130.38091 -122.43796 7.94295 2.66672 -123.68270 1016.68997
2010.0000 -130.65339 -123.55418 7.09921 2.75368 -122.42510 1020.24005
2015.0000 -129.00481 -119.95360 9.05122 2.84706 -121.07460 1092.11789
2020.0000 -129.67239 -122.18787 7.48453 2.86095 -120.87368 1146.82830
2025.0000 -128.89897 -121.76325 7.13571 2.85136 -121.01237 1105.87731
2030.0000 -128.11959 -120.51685 7.60275 2.86177 -120.86184 1093.89011
2035.0000 -127.46853 -119.42478 8.04374 2.93353 -119.82393 1156.11531
2040.0000 -130.42195 -121.53856 8.88339 2.90400 -120.25110 1147.82283
2045.0000 -128.29868 -120.49813 7.80055 2.89728 -120.34821 1167.85943
2050.0000 -128.77700 -119.73242 9.04458 2.88374 -120.54408 1105.14248
2055.0000 -128.32075 -120.02450 8.29625 2.95682 -119.48713 1205.49010
2060.0000 -129.02731 -119.34955 9.67776 2.98350 -119.10126 1238.18269
2065.0000 -128.87660 -122.35994 6.51667 2.86460 -120.82094 1071.43161
2070.0000 -127.07499 -119.93110 7.14388 2.82203 -121.43659 1079.48870
2075.0000 -126.93866 -119.20800 7.73066 2.99218 -118.97576 1184.16256
2080.0000 -126.53767 -118.15926 8.37840 3.05308 -118.09503 1277.67906
2085.0000 -127.08674 -118.87309 8.21365 3.06182 -117.96857 1221.90736
2090.0000 -126.92832 -119.58933 7.33899 2.95223 -119.55355 1176.97638
2095.0000 -128.82289 -119.58836 9.23452 2.96271 -119.40192 1156.78207
2100.0000 -128.02858 -119.48207 8.54652 2.94350 -119.67981 1159.16887
2105.0000 -127.49513 -117.76283 9.73230 2.97079 -119.28504 1165.13603
2110.0000 -127.05914 -119.01739 8.04175 3.01173 -118.69297 1205.62228
2115.0000 -129.44413 -120.55774 8.88639 2.94995 -119.58645 1214.48724
2120.0000 -131.13114 -121.52036 9.61078 2.86381 -120.83231 1149.52962
2125.0000 -128.45872 -121.42155 7.03717 2.81161 -121.58730 1076.40242
2130.0000 -127.04311 -119.47712 7.56599 2.86502 -120.81480 1106.19525
2135.0000 -127.01688 -115.05879 11.95809 3.10335 -117.36801 1277.14567
2140.0000 -126.18268 -117.09196 9.09072 3.22822 -115.56204 1423.93941
2145.0000 -127.84701 -117.69592 10.15109 3.05116 -118.12281 1241.98987
2150.0000 -128.17223 -120.22944 7.94279 2.96415 -119.38114 1167.11596
2155.0000 -128.45062 -120.82068 7.62994 2.88243 -120.56298 1146.75222
2160.0000 -129.05127 -120.42107 8.63020 2.89249 -120.41752 1132.52537
2165.0000 -127.65566 -121.07000 6.58566 2.90892 -120.17993 1142.93123
2170.0000 -130.35811 -121.67815 8.67997 2.84238 -121.14221 1085.32385
2175.0000 -128.06714 -121.08344 6.98370 2.86796 -120.77224 1120.68957
2180.0000 -129.36925 -122.16091 7.20834 2.78396 -121.98707 1069.38346
2185.0000 -130.21159 -122.42569 7.78590 2.85871 -120.90609 1131.57872
2190.0000 -127.41150 -119.30946 8.10204 2.86373 -120.83347 1143.68216
2195.0000 -128.73920 -119.26825 9.47095 3.03106 -118.41348 1264.96588
2200.0000 -129.27761 -120.79768 8.47993 2.93452 -119.80962 1169.53086
2205.0000 -128.30581 -119.52994 8.77587 2.94063 -119.72128 1184.65463
2210.0000 -126.91619 -117.08270 9.83348 3.07111 -117.83422 1274.72724
2215.0000 -127.80676 -118.19227 9.61449 3.02685 -118.47432 1230.21803
2220.0000 -126.66463 -118.19625 8.46838 3.04090 -118.27109 1233.04843
2225.0000 -130.04033 -120.32638 9.71395 2.96015 -119.43896 1197.35869
2230.0000 -126.62615 -118.12376 8.50240 2.94137 -119.71063 1200.00836
2235.0000 -126.49867 -118.18893 8.30974 2.95807 -119.46909 1168.61338
2240.0000 -129.45621 -119.15122 10.30499 2.96452 -119.37585 1214.08176
2245.0000 -127.71931 -118.28726 9.43206 2.95797 -119.47048 1202.37473
2250.0000 -127.18035 -118.72768 8.45267 2.96456 -119.37518 1164.52910
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 0.2149612 [s].
main_MD> Deallocating global variables