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_95.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 = 95 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: 95 9500
|
|
main_MD> Size of nv and nvoiz: 95 9500
|
|
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 = 95
|
|
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> 7.9678183391264812E-002 -2.2171656068843131E-002 6.3016671810623023E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.29326979292907507 0.32013978309193919 0.29761915782325588 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8994802489947684E-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) 0.47714 1.20865 1.59207
|
|
force_rgl> df(natom) 0.38537 1.17296 1.43641
|
|
preparo> THERMALIZATION PROCESS AT 312.17196621871170
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -242.00656269207201 3.5730369634043004 -245.57959965547630 3.8598018889234330E-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= 413.00000000000000
|
|
main_MD> interactions number 1 at Temperature= 413.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.30115 -1.09110 -1.56277
|
|
force_rgl> df(natom) -0.39452 -1.29941 -1.35038
|
|
5.0000 -244.76229 -240.40181 4.36048 1.87110 -241.29355 342.75475
|
|
10.0000 -245.61362 -240.43111 5.18251 1.92348 -240.20291 385.71708
|
|
15.0000 -244.80141 -239.66116 5.14024 1.91766 -240.32413 382.22607
|
|
20.0000 -243.77599 -238.91531 4.86068 1.97502 -239.12990 423.43861
|
|
25.0000 -244.31574 -239.03346 5.28228 1.96831 -239.26953 418.87012
|
|
30.0000 -244.57406 -239.66047 4.91359 1.96868 -239.26196 416.58188
|
|
35.0000 -244.57517 -239.64703 4.92813 1.94515 -239.75186 403.08103
|
|
40.0000 -244.84482 -238.61283 6.23199 1.99140 -238.78888 435.39726
|
|
45.0000 -244.08295 -238.89937 5.18358 1.99157 -238.78538 435.23112
|
|
50.0000 -244.76970 -238.34010 6.42960 1.98652 -238.89056 433.87192
|
|
55.0000 -243.57147 -237.93974 5.63174 2.03600 -237.86037 471.01536
|
|
60.0000 -242.76055 -237.76674 4.99382 2.02688 -238.05018 462.55443
|
|
65.0000 -243.79119 -239.05892 4.73226 2.02115 -238.16955 456.35796
|
|
70.0000 -244.56064 -238.78547 5.77517 1.99034 -238.81094 439.30674
|
|
75.0000 -244.59685 -239.54670 5.05015 1.98867 -238.84576 432.92299
|
|
80.0000 -244.35094 -238.85166 5.49928 1.98801 -238.85949 435.38006
|
|
85.0000 -244.20222 -239.57193 4.63029 1.96074 -239.42733 411.40286
|
|
90.0000 -245.06579 -239.98416 5.08162 1.95420 -239.56349 409.66945
|
|
95.0000 -244.77162 -239.56986 5.20175 1.96276 -239.38516 407.91897
|
|
100.0000 -244.71285 -239.48246 5.23038 1.97433 -239.14424 424.47802
|
|
105.0000 -244.62549 -239.33238 5.29312 1.95455 -239.55613 412.08150
|
|
110.0000 -245.04438 -239.48726 5.55712 1.95834 -239.47719 411.60012
|
|
115.0000 -245.43427 -240.67151 4.76276 1.93660 -239.92976 398.83611
|
|
120.0000 -244.64705 -240.35152 4.29554 1.92800 -240.10898 382.74724
|
|
125.0000 -244.43269 -239.03613 5.39656 1.94447 -239.76592 393.34356
|
|
130.0000 -245.54832 -240.27367 5.27465 1.92447 -240.18228 397.08971
|
|
135.0000 -245.33376 -239.72231 5.61145 1.93020 -240.06301 403.00113
|
|
140.0000 -244.04774 -239.65639 4.39135 1.94483 -239.75854 413.84890
|
|
145.0000 -244.92472 -239.64247 5.28225 1.95180 -239.61346 422.56930
|
|
150.0000 -244.24194 -238.90520 5.33674 1.95411 -239.56518 416.33037
|
|
155.0000 -244.64356 -238.98104 5.66252 1.97567 -239.11649 430.61276
|
|
160.0000 -244.78419 -239.72835 5.05584 1.96064 -239.42922 421.79329
|
|
165.0000 -244.53580 -238.76464 5.77116 1.95272 -239.59417 416.81938
|
|
170.0000 -244.59459 -238.78161 5.81297 1.97426 -239.14567 437.38926
|
|
175.0000 -244.66419 -238.90802 5.75617 1.98136 -238.99786 437.75777
|
|
180.0000 -244.38874 -239.39966 4.98908 1.95719 -239.50113 418.84074
|
|
185.0000 -245.45412 -240.06447 5.38965 1.93697 -239.92218 405.83889
|
|
190.0000 -244.86034 -240.42972 4.43063 1.92765 -240.11627 394.73735
|
|
195.0000 -244.92998 -239.46893 5.46104 1.92899 -240.08828 401.81099
|
|
200.0000 -245.24854 -240.22123 5.02731 1.91789 -240.31936 389.60470
|
|
205.0000 -244.75587 -239.82133 4.93454 1.93271 -240.01073 403.09713
|
|
210.0000 -245.08603 -239.52161 5.56442 1.93593 -239.94386 405.54169
|
|
215.0000 -244.81846 -239.22062 5.59784 1.97348 -239.16193 434.26400
|
|
220.0000 -244.80994 -240.52289 4.28705 1.93932 -239.87310 404.32353
|
|
225.0000 -245.00239 -240.03250 4.96988 1.90689 -240.54847 383.04070
|
|
230.0000 -244.68399 -238.03681 6.64718 1.98502 -238.92172 442.33458
|
|
235.0000 -244.54632 -238.75205 5.79426 2.02627 -238.06293 474.64789
|
|
240.0000 -244.38862 -238.72684 5.66178 2.00708 -238.46253 460.97099
|
|
245.0000 -244.48079 -239.47595 5.00484 1.97040 -239.22614 429.10605
|
|
250.0000 -244.53720 -239.21834 5.31885 1.97600 -239.10949 435.19663
|
|
MELTING PROCESS: loop number 2 T-loop= 513.00000000000000
|
|
main_MD> interactions number 2 at Temperature= 513.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.68977 1.07931 2.65434
|
|
force_rgl> df(natom) 0.57149 -2.94881 -0.83741
|
|
255.0000 -243.66651 -237.68434 5.98216 2.02471 -238.09540 467.68449
|
|
260.0000 -244.09829 -238.19315 5.90514 2.03043 -237.97635 474.39462
|
|
265.0000 -243.79249 -238.03415 5.75834 2.02770 -238.03315 467.62734
|
|
270.0000 -243.25707 -236.57296 6.68412 2.06607 -237.23416 501.56822
|
|
275.0000 -243.32217 -236.32022 7.00195 2.12081 -236.09450 546.08119
|
|
280.0000 -242.75363 -235.52409 7.22954 2.13683 -235.76101 531.43797
|
|
285.0000 -242.13103 -236.31787 5.81316 2.13887 -235.71861 528.37742
|
|
290.0000 -242.49831 -235.02750 7.47082 2.14298 -235.63296 535.78935
|
|
295.0000 -242.52687 -235.89128 6.63559 2.14722 -235.54477 556.91684
|
|
300.0000 -243.38702 -236.36721 7.01980 2.11100 -236.29886 529.66111
|
|
305.0000 -242.56362 -236.72352 5.84009 2.10659 -236.39064 527.87883
|
|
310.0000 -242.98835 -236.12215 6.86620 2.11411 -236.23412 527.83691
|
|
315.0000 -242.86492 -235.92072 6.94420 2.11709 -236.17196 529.59449
|
|
320.0000 -242.23522 -234.72170 7.51352 2.14697 -235.54996 537.10445
|
|
325.0000 -241.73311 -234.84336 6.88976 2.17573 -234.95119 578.32741
|
|
330.0000 -242.55376 -236.37966 6.17410 2.13140 -235.87405 547.24923
|
|
335.0000 -243.21563 -236.21751 6.99812 2.10305 -236.46429 524.10308
|
|
340.0000 -244.62130 -238.10069 6.52062 2.04820 -237.60631 499.90847
|
|
345.0000 -243.70527 -238.30632 5.39895 2.01077 -238.38565 479.51868
|
|
350.0000 -243.94272 -238.80251 5.14021 2.03054 -237.97409 492.57843
|
|
355.0000 -244.04173 -237.20707 6.83466 2.01298 -238.33953 476.80597
|
|
360.0000 -244.78887 -238.04165 6.74722 2.02891 -238.00788 487.36195
|
|
365.0000 -243.63970 -237.79630 5.84340 2.05105 -237.54690 506.90945
|
|
370.0000 -242.80500 -236.88982 5.91518 2.04536 -237.66554 498.04415
|
|
375.0000 -244.18219 -237.40901 6.77317 2.06690 -237.21688 516.08779
|
|
380.0000 -242.07780 -236.51478 5.56301 2.07735 -236.99942 524.03125
|
|
385.0000 -243.18354 -236.91068 6.27286 2.06788 -237.19654 518.35233
|
|
390.0000 -243.42562 -237.81960 5.60602 2.08502 -236.83969 510.14357
|
|
395.0000 -244.26251 -237.96428 6.29823 2.05698 -237.42341 500.92957
|
|
400.0000 -244.18163 -238.33748 5.84415 2.02980 -237.98950 488.00441
|
|
405.0000 -243.08461 -235.89461 7.19000 2.06771 -237.20016 515.00682
|
|
410.0000 -242.96478 -236.54625 6.41853 2.07672 -237.01255 522.00009
|
|
415.0000 -242.45177 -236.36374 6.08802 2.08628 -236.81358 529.46528
|
|
420.0000 -242.96044 -236.28290 6.67754 2.11558 -236.20336 547.86315
|
|
425.0000 -243.81722 -237.28647 6.53075 2.12429 -236.02201 548.60280
|
|
430.0000 -243.82796 -237.99825 5.82970 2.02989 -237.98758 485.08551
|
|
435.0000 -243.90690 -237.61550 6.29140 2.05928 -237.37570 505.42596
|
|
440.0000 -243.97512 -238.12600 5.84911 2.05288 -237.50877 505.07659
|
|
445.0000 -243.02098 -236.11984 6.90115 2.04827 -237.60487 500.96688
|
|
450.0000 -243.42853 -236.40230 7.02623 2.13392 -235.82159 564.64066
|
|
455.0000 -242.89853 -236.71392 6.18460 2.09933 -236.54175 538.31116
|
|
460.0000 -243.38346 -236.67299 6.71047 2.05999 -237.36086 511.74445
|
|
465.0000 -243.80826 -237.70287 6.10538 2.05636 -237.43642 509.85047
|
|
470.0000 -243.79102 -236.67563 7.11540 2.08370 -236.86722 529.68737
|
|
475.0000 -242.54095 -235.97026 6.57069 2.12128 -236.08476 556.07920
|
|
480.0000 -242.91253 -236.25435 6.65818 2.11182 -236.28169 545.32647
|
|
485.0000 -243.05356 -236.38123 6.67233 2.12140 -236.08231 550.27063
|
|
490.0000 -242.68748 -236.89800 5.78948 2.07372 -237.07490 523.60530
|
|
495.0000 -243.34829 -236.91715 6.43113 2.08775 -236.78284 531.26417
|
|
500.0000 -244.07113 -237.05801 7.01312 2.07229 -237.10484 519.32343
|
|
MELTING PROCESS: loop number 3 T-loop= 613.00000000000000
|
|
main_MD> interactions number 3 at Temperature= 613.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.56184 -0.78817 -1.61160
|
|
force_rgl> df(natom) 0.36667 1.09594 1.65224
|
|
505.0000 -241.63913 -234.52301 7.11613 2.13538 -235.79113 563.67732
|
|
510.0000 -243.18097 -237.55663 5.62434 2.12443 -236.01930 566.29322
|
|
515.0000 -243.10837 -235.44712 7.66125 2.10262 -236.47322 538.77833
|
|
520.0000 -241.35933 -234.24559 7.11374 2.18685 -234.71957 603.63541
|
|
525.0000 -241.10557 -234.22283 6.88274 2.20232 -234.39745 606.07805
|
|
530.0000 -241.37136 -234.19181 7.17955 2.24096 -233.59305 618.39152
|
|
535.0000 -240.22007 -233.39339 6.82668 2.21745 -234.08253 620.80766
|
|
540.0000 -241.15336 -233.44308 7.71028 2.23667 -233.68242 632.82040
|
|
545.0000 -240.19333 -232.47101 7.72232 2.27322 -232.92133 621.41656
|
|
550.0000 -239.76354 -233.09760 6.66594 2.30789 -232.19956 632.77983
|
|
555.0000 -240.03481 -232.35875 7.67606 2.33021 -231.73489 605.44270
|
|
560.0000 -239.85644 -232.59261 7.26384 2.29788 -232.40791 586.49357
|
|
565.0000 -239.59665 -232.11887 7.47779 2.30757 -232.20627 609.74986
|
|
570.0000 -239.67073 -232.16701 7.50372 2.31996 -231.94821 587.94537
|
|
575.0000 -238.20693 -229.86249 8.34444 2.36059 -231.10236 593.70099
|
|
580.0000 -238.37546 -230.85115 7.52431 2.41042 -230.06476 647.08996
|
|
585.0000 -238.27429 -229.64662 8.62767 2.39083 -230.47270 646.83134
|
|
590.0000 -238.45489 -230.22925 8.22564 2.41276 -230.01606 659.81483
|
|
595.0000 -239.61036 -232.42745 7.18292 2.35667 -231.18385 625.58174
|
|
600.0000 -238.33836 -231.26886 7.06950 2.33228 -231.69166 573.70340
|
|
605.0000 -237.10592 -228.41874 8.68718 2.43664 -229.51905 655.85745
|
|
610.0000 -237.12796 -229.56520 7.56277 2.45816 -229.07090 686.40512
|
|
615.0000 -239.44375 -232.81558 6.62818 2.41217 -230.02836 658.69511
|
|
620.0000 -242.20512 -234.66223 7.54289 2.24701 -233.46701 598.90160
|
|
625.0000 -241.12879 -232.72741 8.40138 2.21925 -234.04504 584.76976
|
|
630.0000 -239.35180 -231.85353 7.49827 2.31408 -232.07065 607.08979
|
|
635.0000 -238.19458 -231.11222 7.08236 2.32112 -231.92401 587.27528
|
|
640.0000 -239.16606 -230.73785 8.42821 2.38063 -230.68515 640.67744
|
|
645.0000 -238.18642 -230.36390 7.82251 2.39938 -230.29473 657.02844
|
|
650.0000 -239.95714 -232.46076 7.49638 2.37977 -230.70290 646.11646
|
|
655.0000 -240.59817 -233.75038 6.84779 2.27374 -232.91048 584.16295
|
|
660.0000 -239.01215 -231.17072 7.84143 2.29617 -232.44356 626.07705
|
|
665.0000 -238.31553 -231.28456 7.03097 2.36498 -231.01096 657.34242
|
|
670.0000 -238.69493 -231.06712 7.62781 2.35135 -231.29465 606.95476
|
|
675.0000 -238.12887 -229.92450 8.20437 2.38064 -230.68480 638.16262
|
|
680.0000 -239.62417 -232.11945 7.50472 2.39084 -230.47253 656.15971
|
|
685.0000 -238.44244 -231.09546 7.34698 2.32276 -231.88987 589.43940
|
|
690.0000 -239.94882 -232.60047 7.34835 2.32110 -231.92453 608.36920
|
|
695.0000 -241.54883 -233.58715 7.96168 2.26106 -233.17460 587.49224
|
|
700.0000 -240.80196 -233.06719 7.73478 2.26077 -233.18068 609.20298
|
|
705.0000 -241.10120 -233.00937 8.09183 2.27315 -232.92285 626.91374
|
|
710.0000 -239.66511 -231.72366 7.94145 2.31711 -232.00764 621.06357
|
|
715.0000 -239.24608 -232.52788 6.71820 2.28417 -232.69345 588.26379
|
|
720.0000 -238.80482 -231.65325 7.15157 2.32804 -231.78004 603.86722
|
|
725.0000 -238.88155 -232.13567 6.74588 2.29484 -232.47127 582.66783
|
|
730.0000 -238.42117 -231.25681 7.16436 2.32473 -231.84899 605.69733
|
|
735.0000 -237.83493 -231.34548 6.48945 2.34941 -231.33506 613.91196
|
|
740.0000 -238.51565 -231.76033 6.75532 2.34110 -231.50817 613.25071
|
|
745.0000 -238.07646 -229.82859 8.24786 2.35457 -231.22757 613.93025
|
|
750.0000 -237.59663 -230.25238 7.34425 2.39856 -230.31176 648.73031
|
|
MELTING PROCESS: loop number 4 T-loop= 713.00000000000000
|
|
main_MD> interactions number 4 at Temperature= 713.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.11508 -1.18303 0.69017
|
|
force_rgl> df(natom) 2.76892 0.82324 -3.68050
|
|
755.0000 -236.45838 -228.06141 8.39697 2.42666 -229.72665 645.75330
|
|
760.0000 -237.16753 -228.66054 8.50698 2.49519 -228.29986 683.15330
|
|
765.0000 -237.41470 -228.61934 8.79536 2.51039 -227.98339 694.53889
|
|
770.0000 -236.59135 -227.13421 9.45714 2.50558 -228.08359 712.87220
|
|
775.0000 -237.21205 -228.24752 8.96454 2.53130 -227.54811 750.34710
|
|
780.0000 -237.37774 -229.02812 8.34962 2.48484 -228.51550 695.04970
|
|
785.0000 -237.82822 -229.59222 8.23600 2.43506 -229.55190 655.69018
|
|
790.0000 -236.81906 -228.84189 7.97717 2.50214 -228.15534 694.69475
|
|
795.0000 -237.18312 -228.41005 8.77307 2.46492 -228.93019 677.17781
|
|
800.0000 -236.54802 -228.68604 7.86198 2.45426 -229.15216 678.28954
|
|
805.0000 -238.79565 -229.55989 9.23576 2.45700 -229.09504 659.83758
|
|
810.0000 -237.61947 -227.89941 9.72006 2.48723 -228.46566 681.31408
|
|
815.0000 -237.20126 -228.65624 8.54502 2.50665 -228.06137 715.83429
|
|
820.0000 -238.38300 -228.47507 9.90793 2.50197 -228.15884 722.93124
|
|
825.0000 -236.77445 -227.31046 9.46399 2.50815 -228.03006 714.40505
|
|
830.0000 -236.53060 -227.63618 8.89441 2.51352 -227.91822 717.26758
|
|
835.0000 -235.77292 -228.07585 7.69707 2.49452 -228.31393 717.28756
|
|
840.0000 -236.24431 -227.62341 8.62090 2.49464 -228.31137 710.85934
|
|
845.0000 -236.77412 -226.78317 9.99094 2.55481 -227.05869 751.12640
|
|
850.0000 -235.80044 -227.19115 8.60928 2.57226 -226.69532 752.91613
|
|
855.0000 -236.31998 -227.69349 8.62649 2.55359 -227.08405 724.20427
|
|
860.0000 -236.60563 -227.43133 9.17431 2.51302 -227.92864 708.37175
|
|
865.0000 -234.77732 -224.20316 10.57416 2.61006 -225.90839 778.89827
|
|
870.0000 -235.23095 -227.09021 8.14074 2.59593 -226.20243 757.60597
|
|
875.0000 -236.62360 -228.09470 8.52890 2.54587 -227.24486 743.32590
|
|
880.0000 -237.35630 -230.27688 7.07942 2.47012 -228.82193 691.36751
|
|
885.0000 -237.82035 -229.62961 8.19074 2.40255 -230.22881 651.61891
|
|
890.0000 -238.33843 -230.09876 8.23968 2.40309 -230.21746 637.21441
|
|
895.0000 -236.79409 -229.20307 7.59102 2.46211 -228.98872 680.54133
|
|
900.0000 -235.96208 -225.97606 9.98601 2.57129 -226.71544 734.72604
|
|
905.0000 -235.82292 -228.14748 7.67544 2.57420 -226.65491 728.51999
|
|
910.0000 -237.48331 -227.66255 9.82076 2.53052 -227.56433 699.31449
|
|
915.0000 -236.46332 -226.60426 9.85906 2.57233 -226.69390 755.95705
|
|
920.0000 -234.88316 -226.64177 8.24138 2.61595 -225.78576 780.65851
|
|
925.0000 -236.91326 -227.57478 9.33847 2.54114 -227.34318 723.58573
|
|
930.0000 -234.01548 -224.99891 9.01657 2.56604 -226.82477 753.68056
|
|
935.0000 -234.51502 -225.70159 8.81343 2.60953 -225.91937 742.72566
|
|
940.0000 -234.78068 -226.94224 7.83845 2.63663 -225.35506 799.78829
|
|
945.0000 -237.21717 -229.44090 7.77626 2.51551 -227.87690 717.70603
|
|
950.0000 -236.81211 -228.13823 8.67388 2.49595 -228.28422 677.18535
|
|
955.0000 -237.47566 -228.35356 9.12210 2.50621 -228.07047 707.37893
|
|
960.0000 -234.95524 -226.48194 8.47329 2.55002 -227.15842 718.80092
|
|
965.0000 -233.70645 -225.61299 8.09346 2.60420 -226.03026 762.96807
|
|
970.0000 -236.61310 -227.97488 8.63823 2.57083 -226.72520 728.07298
|
|
975.0000 -235.96497 -227.39172 8.57326 2.50465 -228.10295 700.20903
|
|
980.0000 -235.51122 -227.68069 7.83053 2.53163 -227.54133 696.05108
|
|
985.0000 -236.31278 -226.84914 9.46364 2.56465 -226.85369 738.98631
|
|
990.0000 -235.89932 -227.22754 8.67178 2.55881 -226.97546 731.98361
|
|
995.0000 -235.71803 -227.64146 8.07657 2.54048 -227.35695 702.66788
|
|
1000.0000 -235.46346 -227.73446 7.72901 2.52871 -227.60206 710.47447
|
|
MELTING PROCESS: loop number 5 T-loop= 813.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 813.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.30235 0.00230 1.93623
|
|
force_rgl> df(natom) -1.63457 0.06163 3.13677
|
|
1005.0000 -235.11704 -226.51655 8.60049 2.59380 -226.24686 743.02615
|
|
1010.0000 -235.93688 -227.24809 8.68880 2.56444 -226.85812 739.43685
|
|
1015.0000 -234.93424 -225.63712 9.29712 2.56333 -226.88131 733.28479
|
|
1020.0000 -235.55060 -226.13353 9.41707 2.63182 -225.45526 750.84736
|
|
1025.0000 -235.75417 -226.84293 8.91123 2.62450 -225.60772 778.47474
|
|
1030.0000 -234.28251 -224.27810 10.00440 2.65351 -225.00372 805.01654
|
|
1035.0000 -233.47091 -223.51176 9.95915 2.72777 -223.45769 816.78911
|
|
1040.0000 -231.50994 -221.00935 10.50059 2.80007 -221.95228 863.22300
|
|
1045.0000 -234.80561 -225.05249 9.75312 2.69153 -224.21216 810.37541
|
|
1050.0000 -232.43156 -222.08236 10.34920 2.77425 -222.48992 879.63733
|
|
1055.0000 -233.02154 -224.29162 8.72992 2.75079 -222.97839 853.85105
|
|
1060.0000 -235.29495 -225.89746 9.39749 2.67925 -224.46770 828.53760
|
|
1065.0000 -234.22941 -225.37200 8.85741 2.60043 -226.10890 737.86552
|
|
1070.0000 -233.41860 -222.30458 11.11402 2.72919 -223.42795 845.86205
|
|
1075.0000 -234.06648 -223.65352 10.41296 2.79921 -221.97021 870.38799
|
|
1080.0000 -234.23451 -223.69916 10.53535 2.71098 -223.80710 812.56038
|
|
1085.0000 -234.43374 -222.45402 11.97972 2.76336 -222.71655 857.52656
|
|
1090.0000 -234.07089 -223.93429 10.13660 2.75763 -222.83594 850.61035
|
|
1095.0000 -232.58919 -221.29260 11.29659 2.79245 -222.11100 849.04906
|
|
1100.0000 -234.47967 -223.70599 10.77368 2.78006 -222.36885 863.99194
|
|
1105.0000 -234.14246 -224.29570 9.84675 2.72097 -223.59910 829.60663
|
|
1110.0000 -234.35955 -223.68133 10.67822 2.69320 -224.17733 816.68756
|
|
1115.0000 -233.97663 -225.53333 8.44330 2.66698 -224.72321 798.78878
|
|
1120.0000 -235.79229 -226.19894 9.59335 2.63490 -225.39122 795.37506
|
|
1125.0000 -234.99267 -224.63994 10.35274 2.64198 -225.24373 800.20569
|
|
1130.0000 -234.71657 -224.85234 9.86423 2.62957 -225.50204 760.06662
|
|
1135.0000 -233.50198 -222.27834 11.22365 2.71877 -223.64502 833.85285
|
|
1140.0000 -233.80432 -223.29797 10.50635 2.72297 -223.55756 829.82403
|
|
1145.0000 -233.39100 -223.94628 9.44472 2.71358 -223.75313 834.30265
|
|
1150.0000 -235.35173 -224.74827 10.60346 2.67698 -224.51513 801.50679
|
|
1155.0000 -236.55625 -226.40772 10.14853 2.65002 -225.07635 781.51734
|
|
1160.0000 -233.34599 -223.52872 9.81727 2.66269 -224.81255 773.32480
|
|
1165.0000 -235.66776 -226.06040 9.60737 2.62610 -225.57445 774.35716
|
|
1170.0000 -233.37622 -223.39260 9.98362 2.67427 -224.57152 807.29449
|
|
1175.0000 -234.05213 -224.27037 9.78176 2.71591 -223.70459 802.36388
|
|
1180.0000 -235.95550 -224.67155 11.28395 2.62453 -225.60701 786.48750
|
|
1185.0000 -232.50300 -222.62871 9.87430 2.73245 -223.36023 845.13337
|
|
1190.0000 -234.73166 -225.90930 8.82237 2.73293 -223.35011 851.67063
|
|
1195.0000 -235.39511 -225.22971 10.16540 2.66231 -224.82059 784.78170
|
|
1200.0000 -234.34441 -223.29097 11.05345 2.66707 -224.72147 798.64113
|
|
1205.0000 -235.69357 -225.56422 10.12936 2.67932 -224.46637 809.05504
|
|
1210.0000 -234.47563 -224.69237 9.78326 2.66804 -224.70120 793.69586
|
|
1215.0000 -233.67926 -224.82726 8.85201 2.67469 -224.56281 826.98223
|
|
1220.0000 -235.09902 -225.17023 9.92879 2.72063 -223.60620 828.23687
|
|
1225.0000 -234.69363 -222.97064 11.72299 2.70504 -223.93083 826.42294
|
|
1230.0000 -232.95031 -222.70678 10.24353 2.77139 -222.54939 867.48805
|
|
1235.0000 -234.00662 -224.78652 9.22010 2.74909 -223.01379 842.32552
|
|
1240.0000 -232.46335 -222.99036 9.47299 2.73160 -223.37792 822.46698
|
|
1245.0000 -233.85233 -224.83757 9.01476 2.72945 -223.42259 831.30134
|
|
1250.0000 -235.16898 -224.67244 10.49654 2.65948 -224.87941 798.33688
|
|
MELTING PROCESS: loop number 6 T-loop= 913.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 913.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.13991 4.81178 -4.69421
|
|
force_rgl> df(natom) 0.00493 -2.19940 -1.20983
|
|
1255.0000 -234.18541 -222.49667 11.68873 2.72126 -223.59306 860.30600
|
|
1260.0000 -232.81602 -222.36613 10.44989 2.75659 -222.85749 868.85606
|
|
1265.0000 -232.49182 -222.41052 10.08130 2.83384 -221.24920 902.05556
|
|
1270.0000 -231.74380 -222.31080 9.43300 2.78631 -222.23889 856.92227
|
|
1275.0000 -232.55642 -222.16019 10.39623 2.75042 -222.98596 839.57417
|
|
1280.0000 -233.40673 -220.44581 12.96092 2.86306 -220.64087 910.22691
|
|
1285.0000 -231.40991 -220.05493 11.35498 2.89240 -220.03005 906.36208
|
|
1290.0000 -231.01483 -218.56633 12.44849 2.88888 -220.10320 934.21613
|
|
1295.0000 -232.55651 -221.40528 11.15123 2.91484 -219.56286 946.91305
|
|
1300.0000 -233.14602 -221.24427 11.90175 2.78338 -222.29973 873.43621
|
|
1305.0000 -232.14427 -220.63994 11.50433 2.84648 -220.98615 907.04953
|
|
1310.0000 -231.48456 -220.71032 10.77424 2.85236 -220.86361 941.04832
|
|
1315.0000 -230.15845 -219.24935 10.90910 2.87416 -220.40976 946.12187
|
|
1320.0000 -231.33728 -219.96148 11.37580 2.89510 -219.97382 928.32289
|
|
1325.0000 -230.94206 -220.80225 10.13981 2.86853 -220.52698 924.90730
|
|
1330.0000 -232.53976 -221.20118 11.33858 2.88692 -220.14409 919.17632
|
|
1335.0000 -232.42471 -220.98197 11.44274 2.84106 -221.09883 898.89138
|
|
1340.0000 -231.84401 -220.90395 10.94006 2.82762 -221.37873 914.79639
|
|
1345.0000 -232.40612 -220.64632 11.75980 2.84946 -220.92406 910.12989
|
|
1350.0000 -232.86832 -220.21600 12.65232 2.80202 -221.91163 915.72843
|
|
1355.0000 -233.64911 -222.25190 11.39721 2.86972 -220.50216 916.23258
|
|
1360.0000 -231.65103 -219.63839 12.01263 2.83382 -221.24963 897.64583
|
|
1365.0000 -230.00646 -218.18823 11.81823 2.97446 -218.32160 993.07144
|
|
1370.0000 -231.95564 -220.26301 11.69263 2.90398 -219.78900 928.52532
|
|
1375.0000 -229.46701 -219.40445 10.06256 2.92744 -219.30044 954.25613
|
|
1380.0000 -231.73416 -220.08035 11.65381 2.87356 -220.42219 904.77582
|
|
1385.0000 -229.88545 -219.15813 10.72731 2.87517 -220.38865 928.14413
|
|
1390.0000 -230.67276 -220.24762 10.42514 2.86615 -220.57650 911.25990
|
|
1395.0000 -232.59927 -221.97794 10.62133 2.83302 -221.26625 911.70595
|
|
1400.0000 -232.49951 -221.84876 10.65075 2.83125 -221.30321 911.51506
|
|
1405.0000 -233.18973 -223.29447 9.89526 2.78715 -222.22134 868.68728
|
|
1410.0000 -233.05737 -221.64986 11.40750 2.79152 -222.13037 884.46340
|
|
1415.0000 -230.76486 -219.09485 11.67001 2.88875 -220.10598 954.43780
|
|
1420.0000 -231.11391 -219.56405 11.54986 2.89479 -219.98027 950.22967
|
|
1425.0000 -231.10668 -220.36391 10.74278 2.93648 -219.11229 970.55341
|
|
1430.0000 -231.23303 -219.88984 11.34319 2.90840 -219.69697 958.28027
|
|
1435.0000 -231.00544 -220.80814 10.19729 2.84370 -221.04402 894.74041
|
|
1440.0000 -229.47806 -218.59363 10.88444 2.88028 -220.28225 909.04421
|
|
1445.0000 -232.50378 -219.38068 13.12310 2.87679 -220.35501 927.61624
|
|
1450.0000 -233.23101 -221.63467 11.59634 2.84686 -220.97808 911.29723
|
|
1455.0000 -231.92523 -220.61603 11.30920 2.82313 -221.47224 895.13785
|
|
1460.0000 -234.02313 -222.06774 11.95539 2.86235 -220.65570 899.69276
|
|
1465.0000 -232.62879 -221.22218 11.40661 2.82235 -221.48848 876.44275
|
|
1470.0000 -233.33852 -222.55613 10.78239 2.76921 -222.59486 861.66330
|
|
1475.0000 -231.59355 -221.07172 10.52183 2.84346 -221.04884 903.54248
|
|
1480.0000 -231.23266 -220.57349 10.65917 2.82886 -221.35290 884.54510
|
|
1485.0000 -232.12475 -221.38236 10.74238 2.85891 -220.72723 923.19287
|
|
1490.0000 -233.76864 -221.50059 12.26805 2.86911 -220.51496 925.06677
|
|
1495.0000 -231.04518 -219.15813 11.88705 2.92056 -219.44364 969.13620
|
|
1500.0000 -230.89649 -218.03638 12.86011 3.00353 -217.71623 998.61176
|
|
MELTING PROCESS: loop number 7 T-loop= 1013.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1013.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.64271 -8.90471 3.04096
|
|
force_rgl> df(natom) 5.82732 -0.75356 3.37393
|
|
1505.0000 -229.94159 -216.59552 13.34606 3.01519 -217.47358 1008.84686
|
|
1510.0000 -230.47076 -217.25640 13.21436 3.04524 -216.84778 1024.19171
|
|
1515.0000 -232.38269 -220.87378 11.50891 2.93617 -219.11874 962.42048
|
|
1520.0000 -230.31731 -217.60078 12.71654 2.90169 -219.83658 925.69615
|
|
1525.0000 -230.70183 -218.09947 12.60236 3.00424 -217.70151 1013.90327
|
|
1530.0000 -232.21274 -218.43947 13.77327 2.96269 -218.56661 995.04191
|
|
1535.0000 -228.01391 -215.89538 12.11854 3.04879 -216.77387 1052.01109
|
|
1540.0000 -228.60362 -217.71011 10.89351 3.06696 -216.39569 1036.25777
|
|
1545.0000 -228.25496 -215.50288 12.75208 3.04495 -216.85383 1040.00214
|
|
1550.0000 -229.95396 -217.00082 12.95314 3.07678 -216.19119 1058.07703
|
|
1555.0000 -230.30495 -218.18287 12.12208 3.12469 -215.19377 1091.85003
|
|
1560.0000 -228.29665 -216.52650 11.77015 3.00854 -217.61189 1003.30791
|
|
1565.0000 -230.92623 -219.28132 11.64491 2.98808 -218.03791 1005.41941
|
|
1570.0000 -229.79876 -217.22769 12.57107 2.97698 -218.26905 996.06954
|
|
1575.0000 -228.96818 -216.45650 12.51168 3.05312 -216.68387 1020.32411
|
|
1580.0000 -228.16964 -215.61425 12.55539 3.05427 -216.65995 1008.95215
|
|
1585.0000 -228.18532 -215.41569 12.76964 3.11758 -215.34179 1073.61014
|
|
1590.0000 -230.44704 -218.53499 11.91204 2.98489 -218.10433 991.86396
|
|
1595.0000 -230.02308 -217.21744 12.80565 2.95223 -218.78439 977.16397
|
|
1600.0000 -228.22759 -215.41696 12.81063 3.07874 -216.15045 1057.10778
|
|
1605.0000 -229.17482 -217.11254 12.06228 3.13370 -215.00621 1092.55601
|
|
1610.0000 -227.75766 -215.91774 11.83992 3.06524 -216.43146 1012.69551
|
|
1615.0000 -228.82555 -218.26192 10.56364 3.04170 -216.92149 1041.67265
|
|
1620.0000 -230.47663 -219.06142 11.41520 2.96331 -218.55362 989.52489
|
|
1625.0000 -230.04669 -217.81515 12.23155 2.96941 -218.42659 976.72060
|
|
1630.0000 -230.67840 -218.23175 12.44665 2.96284 -218.56351 998.50717
|
|
1635.0000 -230.72709 -219.81339 10.91370 2.96768 -218.46268 1015.27644
|
|
1640.0000 -229.08863 -217.30501 11.78362 2.96467 -218.52540 959.31961
|
|
1645.0000 -227.11950 -213.97536 13.14415 3.03391 -217.08374 1017.73618
|
|
1650.0000 -227.25414 -214.51224 12.74190 3.15260 -214.61257 1079.54139
|
|
1655.0000 -228.94004 -216.82007 12.11997 3.09768 -215.75597 1050.81447
|
|
1660.0000 -231.65746 -218.64736 13.01010 2.97839 -218.23966 969.33683
|
|
1665.0000 -229.44796 -216.62161 12.82635 2.98444 -218.11367 985.45441
|
|
1670.0000 -230.35134 -217.23873 13.11261 2.95904 -218.64255 970.90252
|
|
1675.0000 -226.86183 -215.44431 11.41751 3.09914 -215.72563 1053.26283
|
|
1680.0000 -230.35298 -216.76307 13.58990 3.09981 -215.71179 1054.00049
|
|
1685.0000 -229.64398 -215.70074 13.94325 3.04051 -216.94630 1033.62818
|
|
1690.0000 -231.08032 -216.80576 14.27456 3.09810 -215.74731 1078.47928
|
|
1695.0000 -229.10993 -216.96827 12.14167 3.03843 -216.98964 1019.53671
|
|
1700.0000 -230.72983 -217.03579 13.69404 3.05562 -216.63169 1060.54279
|
|
1705.0000 -228.62741 -216.73551 11.89190 3.01603 -217.45603 1021.22078
|
|
1710.0000 -229.52879 -215.99167 13.53712 3.05683 -216.60646 1023.14659
|
|
1715.0000 -228.73298 -217.15912 11.57386 3.08371 -216.04695 1065.86772
|
|
1720.0000 -232.11362 -219.63764 12.47599 2.94891 -218.85338 974.05598
|
|
1725.0000 -230.94191 -218.43234 12.50957 2.97736 -218.26104 1008.08837
|
|
1730.0000 -227.61786 -215.39978 12.21808 3.06489 -216.43876 1046.26914
|
|
1735.0000 -229.08848 -218.28879 10.79968 3.07226 -216.28529 1050.57990
|
|
1740.0000 -230.19539 -218.29298 11.90241 2.98108 -218.18372 999.74518
|
|
1745.0000 -226.76050 -214.73513 12.02537 3.14378 -214.79621 1093.14691
|
|
1750.0000 -229.34053 -216.48970 12.85083 3.07893 -216.14639 1013.96193
|
|
MELTING PROCESS: loop number 8 T-loop= 1113.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1113.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.07390 1.02547 0.41585
|
|
force_rgl> df(natom) 0.62841 0.77178 1.86288
|
|
1755.0000 -226.43125 -213.81062 12.62063 3.11964 -215.29877 1062.34558
|
|
1760.0000 -228.58886 -213.93456 14.65430 3.20432 -213.53579 1143.62336
|
|
1765.0000 -226.63885 -213.01174 13.62711 3.21752 -213.26107 1167.31613
|
|
1770.0000 -227.38729 -213.17999 14.20730 3.18212 -213.99809 1102.83588
|
|
1775.0000 -226.30463 -211.83802 14.46661 3.26202 -212.33441 1130.30807
|
|
1780.0000 -229.11861 -214.69489 14.42372 3.19551 -213.71932 1132.26552
|
|
1785.0000 -228.15655 -216.33012 11.82643 3.07317 -216.26638 1044.09594
|
|
1790.0000 -227.54987 -214.74712 12.80275 3.12435 -215.20088 1086.67671
|
|
1795.0000 -228.15351 -215.54659 12.60692 3.15864 -214.48679 1120.11552
|
|
1800.0000 -228.41483 -213.76661 14.64823 3.19701 -213.68797 1092.34034
|
|
1805.0000 -228.57962 -215.90876 12.67086 3.16070 -214.44388 1109.44395
|
|
1810.0000 -229.00967 -215.32258 13.68710 3.10115 -215.68380 1065.45706
|
|
1815.0000 -226.04284 -212.03518 14.00766 3.21421 -213.32979 1115.91927
|
|
1820.0000 -226.18495 -213.22745 12.95750 3.22512 -213.10275 1160.20258
|
|
1825.0000 -229.12175 -213.73469 15.38706 3.21302 -213.35474 1109.53482
|
|
1830.0000 -226.33816 -214.14210 12.19606 3.22841 -213.03421 1132.04802
|
|
1835.0000 -226.56523 -212.33780 14.22744 3.21211 -213.37358 1074.11205
|
|
1840.0000 -226.14921 -212.01317 14.13604 3.22711 -213.06129 1115.43619
|
|
1845.0000 -227.65199 -212.37281 15.27918 3.27988 -211.96255 1152.00967
|
|
1850.0000 -226.78518 -213.25122 13.53395 3.18241 -213.99201 1115.63404
|
|
1855.0000 -227.36348 -214.81868 12.54480 3.15927 -214.47377 1074.69990
|
|
1860.0000 -228.90944 -215.86011 13.04933 3.13269 -215.02706 1086.77838
|
|
1865.0000 -226.71686 -213.10246 13.61440 3.14635 -214.74279 1079.95344
|
|
1870.0000 -228.53692 -214.55340 13.98352 3.23736 -212.84781 1150.63783
|
|
1875.0000 -227.37653 -213.90170 13.47483 3.16582 -214.33738 1099.82475
|
|
1880.0000 -228.74198 -215.34001 13.40197 3.16185 -214.42005 1118.47100
|
|
1885.0000 -227.23367 -212.10977 15.12390 3.20805 -213.45810 1131.95535
|
|
1890.0000 -227.60837 -213.21852 14.38985 3.25830 -212.41187 1158.67830
|
|
1895.0000 -228.48057 -212.54359 15.93698 3.26472 -212.27836 1180.21960
|
|
1900.0000 -225.53812 -212.22245 13.31567 3.32884 -210.94326 1210.26428
|
|
1905.0000 -227.90914 -212.80958 15.09956 3.24601 -212.66783 1136.59687
|
|
1910.0000 -226.96078 -214.21919 12.74159 3.16351 -214.38553 1102.92867
|
|
1915.0000 -229.52444 -216.22700 13.29744 3.14557 -214.75904 1078.41519
|
|
1920.0000 -229.30611 -216.33398 12.97213 3.06333 -216.47123 1043.91060
|
|
1925.0000 -229.86377 -216.13714 13.72663 3.03283 -217.10624 1040.38337
|
|
1930.0000 -225.77281 -213.09541 12.67740 3.16823 -214.28725 1108.67404
|
|
1935.0000 -229.06132 -215.14065 13.92067 3.19559 -213.71754 1093.05647
|
|
1940.0000 -228.85835 -216.10286 12.75548 3.07456 -216.23751 1046.53944
|
|
1945.0000 -227.07373 -213.19248 13.88125 3.14787 -214.71116 1109.15555
|
|
1950.0000 -228.40422 -217.27108 11.13314 3.10058 -215.69559 1081.13639
|
|
1955.0000 -228.46821 -214.63148 13.83673 3.03854 -216.98738 1019.29171
|
|
1960.0000 -230.62272 -215.86466 14.75806 3.13250 -215.03115 1083.30956
|
|
1965.0000 -229.87662 -213.32928 16.54734 3.18543 -213.92909 1120.00331
|
|
1970.0000 -228.55440 -215.70902 12.84538 3.13964 -214.88240 1100.15195
|
|
1975.0000 -228.55209 -215.60647 12.94561 3.06308 -216.47634 1054.24205
|
|
1980.0000 -227.95969 -215.42803 12.53165 3.10291 -215.64709 1074.65128
|
|
1985.0000 -226.89574 -212.58806 14.30768 3.19900 -213.64664 1109.96496
|
|
1990.0000 -227.43669 -215.29733 12.13936 3.21435 -213.32704 1151.81150
|
|
1995.0000 -228.64779 -214.04468 14.60311 3.20769 -213.46556 1128.31378
|
|
2000.0000 -225.00303 -212.32798 12.67505 3.15920 -214.47529 1092.69999
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 42.8549616 [s].
|
|
main_MD> Deallocating global variables
|