494 lines
47 KiB
Plaintext
494 lines
47 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: melting
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Read_input> Process caloric with a T-change of 100.00000000000000 [K] and a rate of 3.9999999999999997E+023 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoMelt_68.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 68 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 400
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main_MD> Size of nv and nvoiz: 68 6800
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main_MD> Size of nv and nvoiz: 68 6800
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 68
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 3.4966230556220688E-002 2.2139664716930990E-002 9.8638246003743043E-003 initial drift of cluster / NP1 for coalescence
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init> 0.32614917326581833 0.35654314722720815 0.28711396304956677 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8750486178812666E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.29333 -2.14828 -2.30215
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force_rgl> df(natom) -0.99557 -0.82061 1.15611
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preparo> THERMALIZATION PROCESS AT 303.80543452067531
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -170.54953147106201 2.6355565354865034 -173.18508800654851 3.8414114839894836E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for melting
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 8
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MELTING PROCESS: loop number 1 T-loop= 405.00000000000000
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main_MD> interactions number 1 at Temperature= 405.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.50233 3.40674 3.15884
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force_rgl> df(natom) 2.25889 1.51595 2.09043
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5.0000 -172.88114 -168.86464 4.01650 1.82821 -170.14213 345.83864
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10.0000 -172.93403 -168.84019 4.09384 1.89445 -169.03862 407.01812
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15.0000 -172.90330 -169.42378 3.47952 1.89083 -169.09901 408.99238
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20.0000 -172.69785 -169.20016 3.49770 1.86568 -169.51802 379.15216
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25.0000 -172.46796 -168.85096 3.61700 1.90473 -168.86744 418.02724
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30.0000 -172.63184 -169.25704 3.37480 1.85880 -169.63263 376.02980
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35.0000 -172.55955 -168.86105 3.69849 1.89757 -168.98664 420.61181
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40.0000 -172.59447 -169.41247 3.18200 1.87919 -169.29282 401.03212
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45.0000 -172.73445 -169.13358 3.60087 1.88838 -169.13984 399.30168
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50.0000 -172.48383 -168.56687 3.91695 1.91654 -168.67069 424.19458
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55.0000 -172.22817 -168.83739 3.39078 1.90850 -168.80460 410.90786
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60.0000 -172.32358 -168.76957 3.55402 1.90387 -168.88174 405.91833
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65.0000 -173.20839 -169.76892 3.43947 1.88116 -169.25999 392.76429
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70.0000 -173.13645 -169.82539 3.31106 1.84254 -169.90350 365.37345
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75.0000 -172.34201 -168.96352 3.37849 1.87029 -169.44113 381.64068
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80.0000 -172.61438 -169.35856 3.25582 1.88767 -169.15162 400.30129
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85.0000 -172.80312 -169.24556 3.55756 1.88406 -169.21169 400.43549
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90.0000 -172.64091 -168.79719 3.84373 1.89784 -168.98217 415.74802
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95.0000 -173.46875 -170.20837 3.26039 1.84813 -169.81036 371.07272
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100.0000 -172.39296 -168.79856 3.59440 1.84644 -169.83853 374.88659
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105.0000 -172.29270 -168.68286 3.60983 1.92167 -168.58523 440.45718
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110.0000 -172.61648 -168.60222 4.01426 1.92789 -168.48148 441.82040
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115.0000 -172.98964 -168.73484 4.25480 1.88459 -169.20287 401.64026
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120.0000 -172.06905 -168.50947 3.55959 1.92246 -168.57206 435.79362
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125.0000 -172.19163 -168.68590 3.50573 1.93048 -168.43839 445.69425
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130.0000 -172.37519 -168.40324 3.97195 1.90944 -168.78898 430.98479
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135.0000 -172.22483 -168.05296 4.17188 1.94154 -168.25414 453.48626
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140.0000 -172.61980 -169.01666 3.60315 1.92718 -168.49332 440.32650
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145.0000 -172.47102 -169.07163 3.39939 1.89472 -169.03420 405.09903
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150.0000 -172.18948 -168.62637 3.56312 1.90716 -168.82683 420.56015
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155.0000 -173.38544 -169.63294 3.75250 1.90016 -168.94346 406.82128
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160.0000 -172.00269 -168.63434 3.36835 1.89147 -169.08822 410.14265
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165.0000 -172.44112 -168.87405 3.56707 1.89712 -168.99415 405.79725
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170.0000 -173.25896 -169.12667 4.13229 1.90039 -168.93964 416.89392
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175.0000 -173.30903 -169.50403 3.80500 1.87857 -169.30314 404.59893
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180.0000 -172.91051 -169.96728 2.94323 1.87518 -169.35969 396.94828
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185.0000 -173.04142 -169.34881 3.69262 1.84878 -169.79957 372.28346
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190.0000 -172.62765 -168.97497 3.65268 1.88791 -169.14764 406.08038
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195.0000 -173.32214 -169.66958 3.65255 1.86657 -169.50305 391.85062
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200.0000 -172.58506 -168.86016 3.72489 1.89382 -169.04916 397.95158
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205.0000 -172.07380 -168.91069 3.16311 1.90132 -168.92417 391.89351
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210.0000 -172.41857 -169.23909 3.17949 1.88935 -169.12361 397.71941
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215.0000 -172.48191 -168.61930 3.86261 1.89510 -169.02787 402.13749
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220.0000 -172.90120 -169.42002 3.48118 1.88384 -169.21535 395.00221
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225.0000 -172.64086 -168.88282 3.75804 1.88868 -169.13477 404.38126
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230.0000 -173.29123 -170.10902 3.18222 1.86140 -169.58922 387.56957
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235.0000 -172.98964 -169.53856 3.45108 1.86496 -169.52987 386.05694
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240.0000 -172.64318 -169.27796 3.36522 1.85955 -169.62001 384.30351
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245.0000 -172.61543 -168.75979 3.85564 1.89512 -169.02747 413.10133
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250.0000 -172.77519 -169.27095 3.50424 1.91343 -168.72239 420.37516
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MELTING PROCESS: loop number 2 T-loop= 505.00000000000000
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main_MD> interactions number 2 at Temperature= 505.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.80113 4.31172 -1.29816
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force_rgl> df(natom) -0.59109 1.00121 -1.80616
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255.0000 -172.24071 -168.10901 4.13170 1.96533 -167.85784 470.25156
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260.0000 -172.31742 -167.26968 5.04774 1.97451 -167.70490 493.94379
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265.0000 -171.14272 -166.13489 5.00782 2.02075 -166.93454 507.66724
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270.0000 -171.59474 -167.18845 4.40629 2.03370 -166.71878 528.78241
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275.0000 -172.00111 -167.29405 4.70706 2.00862 -167.13663 507.63127
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280.0000 -172.14788 -167.54932 4.59856 1.97408 -167.71205 464.91408
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285.0000 -172.13645 -167.53484 4.60160 1.96725 -167.82577 460.38668
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290.0000 -171.13495 -166.95257 4.18238 2.01796 -166.98093 480.75183
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295.0000 -170.38985 -165.84294 4.54690 2.02423 -166.87644 495.53282
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300.0000 -169.93757 -165.62012 4.31744 2.09586 -165.68324 547.72926
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305.0000 -170.84921 -166.04849 4.80072 2.10129 -165.59270 546.73113
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310.0000 -170.81413 -166.38088 4.43325 2.03031 -166.77525 485.99867
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315.0000 -170.74835 -165.55126 5.19709 2.11546 -165.35669 555.61644
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320.0000 -170.78454 -165.87004 4.91449 2.08879 -165.80100 535.68207
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325.0000 -171.21759 -166.18380 5.03378 2.05714 -166.32816 525.98834
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330.0000 -171.07532 -167.08649 3.98882 2.02007 -166.94583 486.04883
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335.0000 -170.60504 -166.86047 3.74457 2.01303 -167.06304 478.66366
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340.0000 -171.74066 -167.53316 4.20750 2.00268 -167.23545 487.30167
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345.0000 -171.50975 -166.13688 5.37287 2.01100 -167.09689 508.00437
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350.0000 -171.40316 -166.81638 4.58678 2.02738 -166.82404 514.03564
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355.0000 -171.17659 -166.55436 4.62223 2.03208 -166.74574 507.74393
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360.0000 -171.37977 -166.83350 4.54627 2.03013 -166.77826 505.94743
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365.0000 -171.99602 -167.25163 4.74439 1.99530 -167.35845 484.11229
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370.0000 -171.17389 -166.62210 4.55180 2.06556 -166.18793 539.26479
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375.0000 -171.03840 -166.56597 4.47244 2.03854 -166.63811 509.37349
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380.0000 -171.34747 -166.74878 4.59870 2.03151 -166.75526 521.77094
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385.0000 -170.62271 -165.85926 4.76345 2.05979 -166.28401 532.17856
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390.0000 -170.42459 -166.67144 3.75315 2.07250 -166.07237 503.54643
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395.0000 -170.38984 -166.49224 3.89760 2.03746 -166.65614 483.42285
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400.0000 -170.09439 -166.11442 3.97998 2.09042 -165.77387 527.75317
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405.0000 -169.91180 -165.38178 4.53002 2.10262 -165.57053 497.12801
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410.0000 -170.04326 -166.21839 3.82487 2.06785 -166.14985 479.64410
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415.0000 -170.33620 -165.83779 4.49841 2.05306 -166.39628 470.82107
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420.0000 -170.60241 -165.75763 4.84478 2.06657 -166.17117 507.77773
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425.0000 -170.55437 -166.12530 4.42906 2.07745 -165.98992 511.41580
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430.0000 -169.78688 -164.84182 4.94506 2.10690 -165.49916 528.50911
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435.0000 -170.19797 -165.59094 4.60703 2.10606 -165.51318 503.38254
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440.0000 -170.02116 -165.16783 4.85333 2.09938 -165.62449 496.89783
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445.0000 -169.85834 -165.31728 4.54107 2.14363 -164.88725 544.27619
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450.0000 -170.78494 -166.23491 4.55003 2.09471 -165.70238 501.21413
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455.0000 -170.51786 -165.32240 5.19546 2.10567 -165.51977 544.45843
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460.0000 -170.05184 -165.58046 4.47137 2.11612 -165.34558 538.65000
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465.0000 -169.61571 -165.30155 4.31416 2.10133 -165.59199 511.59309
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470.0000 -170.33043 -166.30419 4.02624 2.08627 -165.84293 501.95708
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475.0000 -170.50978 -165.46589 5.04389 2.09584 -165.68356 505.85139
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480.0000 -170.29562 -164.96009 5.33553 2.10626 -165.50985 520.36927
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485.0000 -169.50794 -164.98166 4.52628 2.12410 -165.21272 539.67757
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490.0000 -170.85113 -165.49422 5.35691 2.10305 -165.56341 542.10540
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495.0000 -169.46064 -164.02839 5.43225 2.14923 -164.79395 565.29839
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500.0000 -171.35783 -166.25614 5.10169 2.13169 -165.08631 563.61730
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MELTING PROCESS: loop number 3 T-loop= 605.00000000000000
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main_MD> interactions number 3 at Temperature= 605.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.03287 -0.62853 -3.71892
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force_rgl> df(natom) 1.09448 0.94070 1.01585
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505.0000 -170.54846 -165.71274 4.83572 2.09246 -165.73974 530.63997
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510.0000 -170.40551 -165.61986 4.78565 2.08384 -165.88341 531.76082
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515.0000 -169.80737 -165.17616 4.63121 2.13657 -165.00487 559.66989
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520.0000 -169.52026 -165.04803 4.47223 2.12096 -165.26492 565.00049
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525.0000 -169.43055 -164.97002 4.46054 2.13548 -165.02316 541.55588
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530.0000 -170.81831 -166.53847 4.27984 2.14415 -164.87862 550.71464
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535.0000 -170.24883 -165.91403 4.33479 2.07863 -165.97022 511.20944
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540.0000 -169.85280 -165.39284 4.45997 2.09010 -165.77906 525.73108
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545.0000 -169.94241 -164.29889 5.64352 2.12299 -165.23125 548.64628
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550.0000 -170.48200 -165.96280 4.51920 2.13459 -165.03799 571.52954
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555.0000 -168.92362 -164.10197 4.82165 2.14783 -164.81732 563.59915
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560.0000 -170.51522 -165.90496 4.61026 2.14962 -164.78758 568.28650
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565.0000 -170.56972 -165.58962 4.98010 2.08942 -165.79041 544.68965
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570.0000 -169.36322 -163.70045 5.66277 2.19111 -164.09634 593.10088
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575.0000 -169.08413 -163.49665 5.58748 2.17857 -164.30517 594.68823
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580.0000 -168.82230 -164.03927 4.78303 2.21421 -163.71144 606.14123
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585.0000 -169.39590 -164.57035 4.82554 2.19117 -164.09531 607.25293
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590.0000 -168.77754 -163.69609 5.08145 2.19154 -164.08920 611.98247
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595.0000 -168.93722 -164.21741 4.71981 2.21624 -163.67772 586.68211
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600.0000 -168.04368 -162.85419 5.18949 2.24507 -163.19742 589.98685
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605.0000 -168.76011 -163.68715 5.07296 2.23515 -163.36261 613.38728
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610.0000 -169.98676 -164.03030 5.95647 2.18762 -164.15449 582.91511
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615.0000 -168.45743 -162.56137 5.89607 2.23771 -163.31988 619.64873
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620.0000 -169.02816 -162.56257 6.46559 2.28626 -162.51110 677.88814
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625.0000 -168.69533 -163.06845 5.62688 2.25114 -163.09619 626.35883
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630.0000 -168.96333 -163.80921 5.15412 2.21888 -163.63361 622.16643
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635.0000 -168.87513 -163.08428 5.79086 2.23563 -163.35461 627.98684
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640.0000 -169.35824 -163.55560 5.80264 2.25306 -163.06426 640.66337
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645.0000 -169.22544 -164.22674 4.99870 2.21371 -163.71973 594.97820
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650.0000 -169.80333 -164.12073 5.68261 2.14509 -164.86303 584.15848
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655.0000 -168.76445 -163.84042 4.92404 2.19159 -164.08829 628.17327
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660.0000 -169.64621 -164.55008 5.09614 2.18499 -164.19834 596.54052
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665.0000 -169.95728 -164.69060 5.26669 2.15962 -164.62089 577.51546
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670.0000 -168.36468 -161.82909 6.53559 2.19374 -164.05252 589.42232
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675.0000 -167.64880 -162.23168 5.41713 2.29398 -162.38242 660.27600
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680.0000 -168.13229 -162.34583 5.78645 2.30688 -162.16765 657.19762
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685.0000 -168.27587 -162.81912 5.45675 2.24980 -163.11856 635.10258
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690.0000 -168.52751 -163.84333 4.68418 2.23893 -163.29957 595.38586
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695.0000 -168.51320 -164.17859 4.33460 2.22857 -163.47226 574.04074
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700.0000 -169.09859 -164.45397 4.64462 2.20377 -163.88546 590.40120
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705.0000 -169.26141 -164.47068 4.79073 2.16186 -164.58365 556.17533
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710.0000 -169.67579 -164.27544 5.40034 2.17332 -164.39273 604.43025
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715.0000 -169.79029 -164.93347 4.85682 2.19062 -164.10451 587.98130
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720.0000 -170.58490 -164.86355 5.72135 2.14586 -164.85017 550.83820
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725.0000 -169.54066 -163.78808 5.75259 2.17855 -164.30551 608.58142
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730.0000 -169.22691 -162.71767 6.50924 2.20643 -163.84116 605.67856
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735.0000 -167.93676 -163.04457 4.89219 2.27236 -162.74268 633.18862
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740.0000 -168.86896 -163.01720 5.85176 2.24724 -163.16123 622.91001
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745.0000 -168.14542 -162.34527 5.80016 2.26541 -162.85840 625.64367
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750.0000 -168.17236 -163.17511 4.99726 2.27619 -162.67886 673.96125
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MELTING PROCESS: loop number 4 T-loop= 705.00000000000000
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main_MD> interactions number 4 at Temperature= 705.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -4.66923 -1.59667 1.17473
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force_rgl> df(natom) -1.05775 1.35343 -1.68008
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755.0000 -167.19878 -161.36196 5.83682 2.33859 -161.63926 704.08761
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760.0000 -169.48168 -163.69754 5.78414 2.28275 -162.56964 640.13960
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765.0000 -169.61900 -163.28576 6.33324 2.18313 -164.22933 596.99739
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770.0000 -167.49594 -162.80306 4.69288 2.27847 -162.64091 664.69310
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775.0000 -167.86247 -162.59701 5.26546 2.24547 -163.19068 633.13349
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780.0000 -167.97846 -163.05166 4.92680 2.27541 -162.69184 643.61681
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785.0000 -168.10325 -162.18092 5.92233 2.31528 -162.02771 676.63449
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790.0000 -166.97520 -161.99356 4.98163 2.32989 -161.78425 699.27148
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795.0000 -169.16917 -163.10243 6.06675 2.26126 -162.92768 632.84081
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800.0000 -168.71706 -162.45081 6.26625 2.29253 -162.40661 654.18107
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805.0000 -166.25337 -160.76495 5.48842 2.38137 -160.92654 719.51211
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810.0000 -167.64075 -161.30021 6.34054 2.36651 -161.17408 702.35383
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815.0000 -167.73685 -161.60768 6.12917 2.35875 -161.30348 706.00941
|
|
820.0000 -167.16355 -160.55245 6.61110 2.38517 -160.86323 713.66352
|
|
825.0000 -167.11620 -160.76423 6.35197 2.40582 -160.51928 721.50269
|
|
830.0000 -168.62666 -162.15736 6.46930 2.30568 -162.18751 672.91000
|
|
835.0000 -167.58262 -161.84487 5.73775 2.29912 -162.29682 628.57510
|
|
840.0000 -168.35272 -163.37165 4.98107 2.28584 -162.51812 630.85946
|
|
845.0000 -168.45560 -162.85244 5.60316 2.27819 -162.64561 660.51908
|
|
850.0000 -167.99448 -161.65571 6.33877 2.32475 -161.86988 675.46184
|
|
855.0000 -167.16878 -160.19929 6.96949 2.37301 -161.06582 727.37806
|
|
860.0000 -167.07040 -160.91168 6.15871 2.41352 -160.39103 744.92996
|
|
865.0000 -166.97995 -161.20273 5.77721 2.37697 -160.99985 716.13283
|
|
870.0000 -167.14257 -160.20827 6.93430 2.41818 -160.31342 760.10699
|
|
875.0000 -165.16141 -159.10557 6.05585 2.45745 -159.65907 771.78414
|
|
880.0000 -168.65091 -162.63960 6.01130 2.39918 -160.62982 729.50488
|
|
885.0000 -168.14944 -162.18920 5.96025 2.27073 -162.76986 647.11524
|
|
890.0000 -167.84735 -161.56619 6.28117 2.31559 -162.02243 668.85686
|
|
895.0000 -166.61021 -159.82455 6.78566 2.43073 -160.10418 734.86078
|
|
900.0000 -166.07902 -158.95689 7.12213 2.47556 -159.35739 812.06134
|
|
905.0000 -167.88887 -161.22955 6.65932 2.40945 -160.45870 736.30241
|
|
910.0000 -168.97355 -162.95754 6.01601 2.29354 -162.38987 637.01833
|
|
915.0000 -168.10885 -162.41963 5.68922 2.26381 -162.88508 621.22283
|
|
920.0000 -166.43460 -160.38315 6.05146 2.31686 -162.00131 670.61780
|
|
925.0000 -166.70269 -160.02594 6.67675 2.43544 -160.02583 751.40494
|
|
930.0000 -166.09650 -159.36172 6.73478 2.42392 -160.21769 749.92020
|
|
935.0000 -167.02073 -160.44312 6.57761 2.43394 -160.05078 745.63623
|
|
940.0000 -166.84537 -160.80108 6.04430 2.42365 -160.22220 737.28074
|
|
945.0000 -167.44051 -162.28036 5.16015 2.36434 -161.21034 704.88941
|
|
950.0000 -167.91961 -162.58001 5.33961 2.28529 -162.52729 656.12426
|
|
955.0000 -166.51368 -160.79481 5.71887 2.40475 -160.53715 708.51089
|
|
960.0000 -167.35126 -161.67084 5.68041 2.37511 -161.03093 689.71481
|
|
965.0000 -167.39824 -161.75156 5.64668 2.34688 -161.50112 695.29060
|
|
970.0000 -168.58923 -162.23655 6.35268 2.34508 -161.53115 699.54741
|
|
975.0000 -167.27667 -161.32797 5.94869 2.33664 -161.67179 680.43581
|
|
980.0000 -167.55302 -162.62449 4.92853 2.28032 -162.61001 650.22063
|
|
985.0000 -167.16973 -160.20743 6.96231 2.33834 -161.64349 677.68074
|
|
990.0000 -167.00212 -160.63527 6.36685 2.42664 -160.17232 736.99492
|
|
995.0000 -168.80831 -162.38321 6.42511 2.34952 -161.45715 701.25385
|
|
1000.0000 -167.45870 -160.81262 6.64608 2.37333 -161.06051 735.41840
|
|
MELTING PROCESS: loop number 5 T-loop= 805.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 805.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.58707 0.52077 -1.12470
|
|
force_rgl> df(natom) -0.77059 3.27031 0.11230
|
|
1005.0000 -165.75431 -159.88361 5.87069 2.45653 -159.67435 774.83569
|
|
1010.0000 -166.19709 -160.56525 5.63183 2.43293 -160.06769 744.16376
|
|
1015.0000 -166.25019 -159.87246 6.37773 2.42614 -160.18071 741.55988
|
|
1020.0000 -166.57202 -160.12892 6.44310 2.43087 -160.10187 751.38714
|
|
1025.0000 -164.40293 -159.04580 5.35713 2.45669 -159.67181 744.56863
|
|
1030.0000 -166.37212 -160.02301 6.34912 2.47826 -159.31245 756.93665
|
|
1035.0000 -165.24504 -158.42857 6.81647 2.47040 -159.44343 766.12976
|
|
1040.0000 -165.85259 -158.30127 7.55132 2.55162 -158.09030 829.28323
|
|
1045.0000 -166.42249 -159.78078 6.64171 2.50821 -158.81338 834.14300
|
|
1050.0000 -165.15123 -158.72805 6.42318 2.47651 -159.34155 780.30454
|
|
1055.0000 -166.35624 -158.86793 7.48831 2.55033 -158.11167 839.54635
|
|
1060.0000 -165.66316 -158.85455 6.80862 2.49333 -159.06130 811.88171
|
|
1065.0000 -165.16581 -157.81813 7.34768 2.51004 -158.78302 794.13999
|
|
1070.0000 -164.89700 -158.53789 6.35910 2.52929 -158.46225 806.74368
|
|
1075.0000 -165.96267 -159.23260 6.73007 2.54989 -158.11908 830.74615
|
|
1080.0000 -165.28415 -158.50356 6.78059 2.51369 -158.72208 797.71706
|
|
1085.0000 -165.62636 -158.95342 6.67294 2.50721 -158.83010 789.61493
|
|
1090.0000 -163.68020 -157.03991 6.64030 2.51994 -158.61798 775.42118
|
|
1095.0000 -164.32169 -155.85360 8.46809 2.69682 -155.67115 908.35347
|
|
1100.0000 -164.40456 -157.17816 7.22640 2.61404 -157.05035 865.61864
|
|
1105.0000 -166.66912 -158.58313 8.08599 2.56334 -157.89496 850.88604
|
|
1110.0000 -166.22374 -158.46861 7.75513 2.49298 -159.06715 773.76266
|
|
1115.0000 -164.99233 -157.30728 7.68505 2.55710 -157.99891 817.95087
|
|
1120.0000 -165.75327 -159.72408 6.02919 2.52067 -158.60591 800.96506
|
|
1125.0000 -166.04625 -158.44049 7.60576 2.52507 -158.53259 824.31271
|
|
1130.0000 -163.88654 -156.35227 7.53426 2.56808 -157.81604 875.85416
|
|
1135.0000 -164.64230 -157.56019 7.08211 2.64922 -156.46427 901.50856
|
|
1140.0000 -165.74363 -158.97464 6.76899 2.53850 -158.30887 817.38675
|
|
1145.0000 -166.84441 -160.36211 6.48229 2.44499 -159.86676 767.11382
|
|
1150.0000 -165.32220 -158.11724 7.20496 2.50083 -158.93634 771.80328
|
|
1155.0000 -165.73040 -158.61214 7.11826 2.57228 -157.74601 834.54326
|
|
1160.0000 -164.39891 -158.33606 6.06285 2.55971 -157.95547 834.68398
|
|
1165.0000 -167.06923 -160.01979 7.04943 2.45690 -159.66834 803.28909
|
|
1170.0000 -167.07042 -160.25376 6.81666 2.46037 -159.61047 780.03503
|
|
1175.0000 -167.16920 -160.58825 6.58096 2.39864 -160.63892 775.44625
|
|
1180.0000 -166.16811 -160.20798 5.96013 2.44312 -159.89777 765.23872
|
|
1185.0000 -165.46125 -157.39563 8.06562 2.47172 -159.42145 786.92715
|
|
1190.0000 -165.04893 -157.85528 7.19366 2.56942 -157.79364 834.25231
|
|
1195.0000 -166.34542 -157.76237 8.58305 2.55773 -157.98838 841.95708
|
|
1200.0000 -165.76515 -159.67666 6.08850 2.48210 -159.24844 783.22161
|
|
1205.0000 -166.17578 -158.57721 7.59856 2.51293 -158.73474 823.11394
|
|
1210.0000 -164.55833 -158.24940 6.30893 2.52811 -158.48188 824.87898
|
|
1215.0000 -164.92058 -157.72571 7.19488 2.56818 -157.81434 841.43303
|
|
1220.0000 -164.30977 -157.27825 7.03153 2.59812 -157.31559 867.29810
|
|
1225.0000 -166.65063 -158.23215 8.41848 2.57336 -157.72809 838.10687
|
|
1230.0000 -164.88332 -157.58816 7.29515 2.55687 -158.00280 834.67718
|
|
1235.0000 -166.36544 -159.56248 6.80296 2.54438 -158.21090 811.78837
|
|
1240.0000 -166.23012 -160.09887 6.13125 2.41948 -160.29170 738.35611
|
|
1245.0000 -166.33265 -159.10363 7.22902 2.45085 -159.76903 771.84944
|
|
1250.0000 -166.30586 -158.85876 7.44710 2.45552 -159.69123 756.85162
|
|
MELTING PROCESS: loop number 6 T-loop= 905.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 905.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.82472 1.15242 0.42288
|
|
force_rgl> df(natom) -0.63903 -0.90250 0.18166
|
|
1255.0000 -163.89385 -157.12306 6.77079 2.56293 -157.90182 815.60119
|
|
1260.0000 -163.50933 -156.72139 6.78794 2.66222 -156.24763 919.14605
|
|
1265.0000 -164.75881 -157.94501 6.81379 2.59136 -157.42814 830.88136
|
|
1270.0000 -164.93232 -155.88993 9.04239 2.61771 -156.98920 889.48293
|
|
1275.0000 -165.20472 -157.17580 8.02892 2.60467 -157.20643 881.47937
|
|
1280.0000 -164.82388 -157.83056 6.99332 2.58708 -157.49953 855.63030
|
|
1285.0000 -164.59960 -158.10974 6.48987 2.56428 -157.87939 815.08719
|
|
1290.0000 -165.65444 -159.92527 5.72918 2.46765 -159.48911 736.70555
|
|
1295.0000 -165.09734 -156.77576 8.32157 2.50732 -158.82829 756.24446
|
|
1300.0000 -165.49299 -159.32676 6.16623 2.54715 -158.16465 796.95809
|
|
1305.0000 -163.00931 -155.11733 7.89199 2.62791 -156.81931 882.31348
|
|
1310.0000 -164.48798 -155.65023 8.83775 2.71241 -155.41145 928.25373
|
|
1315.0000 -162.16645 -153.90952 8.25693 2.71985 -155.28748 930.68111
|
|
1320.0000 -163.48435 -156.44712 7.03723 2.79825 -153.98137 989.69199
|
|
1325.0000 -164.03216 -155.83618 8.19598 2.63378 -156.72145 897.35734
|
|
1330.0000 -164.75279 -156.69073 8.06206 2.67924 -155.96404 911.74826
|
|
1335.0000 -164.09972 -156.56688 7.53284 2.64593 -156.51900 892.96540
|
|
1340.0000 -164.06465 -154.85800 9.20665 2.70422 -155.54795 928.50165
|
|
1345.0000 -163.67828 -155.44557 8.23271 2.71770 -155.32342 932.50744
|
|
1350.0000 -163.04329 -154.54615 8.49714 2.78786 -154.15445 978.79403
|
|
1355.0000 -163.97098 -155.29666 8.67433 2.74098 -154.93555 957.84906
|
|
1360.0000 -164.10757 -154.45652 9.65104 2.77305 -154.40123 937.33619
|
|
1365.0000 -164.19948 -155.97078 8.22870 2.73889 -154.97031 955.03822
|
|
1370.0000 -163.79383 -157.36624 6.42759 2.65335 -156.39551 885.65476
|
|
1375.0000 -165.01771 -156.81796 8.19975 2.60269 -157.23934 843.84148
|
|
1380.0000 -165.14088 -157.08754 8.05335 2.59541 -157.36069 871.12164
|
|
1385.0000 -165.02997 -157.34646 7.68351 2.57581 -157.68716 847.98526
|
|
1390.0000 -163.29313 -156.17376 7.11938 2.63583 -156.68735 869.93132
|
|
1395.0000 -164.40328 -156.54205 7.86123 2.63737 -156.66165 895.88333
|
|
1400.0000 -164.87963 -156.79309 8.08654 2.60418 -157.21460 864.52072
|
|
1405.0000 -163.02440 -155.73932 7.28508 2.64865 -156.47371 907.61768
|
|
1410.0000 -164.46280 -156.30234 8.16046 2.65404 -156.38396 865.51521
|
|
1415.0000 -163.31588 -154.20706 9.10882 2.76361 -154.55847 969.50374
|
|
1420.0000 -164.21034 -155.48919 8.72115 2.73630 -155.01342 920.07394
|
|
1425.0000 -163.01390 -152.69153 10.32238 2.80482 -153.87189 1002.65809
|
|
1430.0000 -163.62287 -157.03181 6.59106 2.68130 -155.92984 903.43144
|
|
1435.0000 -163.73726 -155.95158 7.78568 2.61813 -156.98212 860.54760
|
|
1440.0000 -162.90045 -155.85914 7.04131 2.66961 -156.12456 909.22513
|
|
1445.0000 -164.09762 -156.88523 7.21239 2.66355 -156.22542 901.32325
|
|
1450.0000 -165.12807 -156.45072 8.67735 2.63279 -156.73790 880.55153
|
|
1455.0000 -164.83637 -156.55538 8.28099 2.64833 -156.47906 911.73044
|
|
1460.0000 -165.98444 -158.30034 7.68410 2.62901 -156.80087 893.03315
|
|
1465.0000 -164.79372 -156.22013 8.57359 2.64406 -156.55025 876.88498
|
|
1470.0000 -164.46664 -156.83507 7.63157 2.62388 -156.88646 885.89127
|
|
1475.0000 -165.34069 -157.26944 8.07125 2.60267 -157.23979 851.27789
|
|
1480.0000 -163.61795 -156.54167 7.07629 2.65947 -156.29340 907.12448
|
|
1485.0000 -164.14528 -156.80861 7.33667 2.61236 -157.07832 878.39075
|
|
1490.0000 -163.96173 -155.70902 8.25271 2.68040 -155.94471 910.30810
|
|
1495.0000 -163.22919 -154.32798 8.90121 2.73961 -154.95829 958.00805
|
|
1500.0000 -161.03631 -151.89092 9.14539 2.82116 -153.59976 968.89767
|
|
MELTING PROCESS: loop number 7 T-loop= 1005.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1005.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.35966 -1.43549 -0.23509
|
|
force_rgl> df(natom) 3.22814 3.06087 -2.66909
|
|
1505.0000 -161.79195 -153.02721 8.76473 2.89180 -152.42286 1053.41172
|
|
1510.0000 -163.41147 -153.49543 9.91603 2.85876 -152.97338 1057.23095
|
|
1515.0000 -162.85720 -152.10012 10.75707 2.87760 -152.65943 1098.39159
|
|
1520.0000 -160.71569 -151.63209 9.08360 2.92485 -151.87234 1084.55721
|
|
1525.0000 -162.44645 -152.91038 9.53608 2.89230 -152.41456 1078.42383
|
|
1530.0000 -162.61131 -152.56129 10.05002 2.84543 -153.19546 1030.34097
|
|
1535.0000 -162.31021 -153.82113 8.48908 2.79605 -154.01809 984.13687
|
|
1540.0000 -163.66835 -154.27817 9.39018 2.76432 -154.54665 961.13540
|
|
1545.0000 -160.89579 -151.66944 9.22635 2.86909 -152.80127 1043.26160
|
|
1550.0000 -160.41982 -152.54982 7.87000 3.01743 -150.32991 1122.22497
|
|
1555.0000 -162.63155 -153.98390 8.64765 2.88392 -152.55415 1053.79553
|
|
1560.0000 -163.76048 -155.71051 8.04997 2.73162 -155.09154 959.04440
|
|
1565.0000 -163.01453 -153.97949 9.03505 2.78750 -154.16055 1016.11270
|
|
1570.0000 -160.91975 -150.91269 10.00706 2.94394 -151.55416 1113.10042
|
|
1575.0000 -160.09143 -151.21028 8.88116 2.97663 -151.00957 1123.14092
|
|
1580.0000 -160.70417 -151.96075 8.74342 2.96203 -151.25291 1100.21887
|
|
1585.0000 -162.12874 -153.71451 8.41422 2.85976 -152.95665 1020.74620
|
|
1590.0000 -159.35043 -149.89249 9.45793 2.87477 -152.70654 1016.52994
|
|
1595.0000 -163.76923 -154.52647 9.24277 2.91016 -152.11707 1071.15142
|
|
1600.0000 -161.27137 -152.26832 9.00305 2.79843 -153.97843 1002.30610
|
|
1605.0000 -160.41304 -151.27414 9.13891 2.89353 -152.39398 1041.77287
|
|
1610.0000 -163.03813 -154.44942 8.58871 2.89423 -152.38232 1030.47312
|
|
1615.0000 -163.23469 -154.30818 8.92652 2.82826 -153.48138 1013.42701
|
|
1620.0000 -163.46560 -153.21048 10.25512 2.80054 -153.94321 987.38429
|
|
1625.0000 -161.62886 -153.69688 7.93198 2.83826 -153.31492 1009.10947
|
|
1630.0000 -160.17562 -152.35454 7.82108 2.83776 -153.32320 994.18583
|
|
1635.0000 -161.41367 -152.04128 9.37238 2.88399 -152.55296 1037.24764
|
|
1640.0000 -160.73550 -150.96771 9.76778 2.95042 -151.44633 1086.41787
|
|
1645.0000 -162.91531 -152.52130 10.39401 2.94506 -151.53563 1084.54937
|
|
1650.0000 -162.49032 -154.16861 8.32171 2.77518 -154.36577 986.41143
|
|
1655.0000 -161.92021 -152.89970 9.02051 2.82592 -153.52036 1001.48565
|
|
1660.0000 -163.07175 -154.36459 8.70716 2.81519 -153.69917 991.06916
|
|
1665.0000 -162.69101 -153.50012 9.19089 2.81454 -153.71005 1007.61862
|
|
1670.0000 -162.71348 -153.15935 9.55413 2.84754 -153.16021 1029.11462
|
|
1675.0000 -162.84389 -154.99899 7.84489 2.80899 -153.80254 992.62874
|
|
1680.0000 -161.22052 -151.99142 9.22911 2.73448 -155.04377 957.68841
|
|
1685.0000 -158.15882 -150.24812 7.91070 2.93874 -151.64082 1096.09591
|
|
1690.0000 -161.98044 -152.78714 9.19329 2.89258 -152.40994 1067.63344
|
|
1695.0000 -163.82207 -155.02360 8.79846 2.84782 -153.15555 1028.94214
|
|
1700.0000 -162.61090 -154.02038 8.59052 2.77421 -154.38187 985.81393
|
|
1705.0000 -161.73534 -152.65212 9.08321 2.84298 -153.23614 1030.71925
|
|
1710.0000 -161.76521 -152.30593 9.45928 2.85660 -153.00938 1046.90502
|
|
1715.0000 -161.46863 -152.19759 9.27103 2.93167 -151.75867 1115.94609
|
|
1720.0000 -162.78107 -154.75832 8.02275 2.80642 -153.84526 976.97529
|
|
1725.0000 -162.29934 -153.40005 8.89929 2.74787 -154.82066 949.70213
|
|
1730.0000 -164.18634 -155.93441 8.25193 2.79936 -153.96285 982.28842
|
|
1735.0000 -163.15159 -155.78194 7.36965 2.66956 -156.12533 929.57114
|
|
1740.0000 -162.17046 -152.31911 9.85136 2.78632 -154.18017 975.87151
|
|
1745.0000 -162.66457 -153.41526 9.24931 2.86168 -152.92470 1032.32572
|
|
1750.0000 -163.23938 -152.40169 10.83769 2.88960 -152.45950 1061.82616
|
|
MELTING PROCESS: loop number 8 T-loop= 1105.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1105.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.68686 -7.96060 -1.40568
|
|
force_rgl> df(natom) -2.40627 -3.18157 0.98519
|
|
1755.0000 -162.42113 -152.46643 9.95471 2.91875 -151.97385 1096.97086
|
|
1760.0000 -160.25643 -150.35585 9.90059 2.97214 -151.08444 1101.22617
|
|
1765.0000 -160.20814 -150.75949 9.44865 2.99362 -150.72663 1114.61882
|
|
1770.0000 -159.38294 -150.47911 8.90383 2.97803 -150.98627 1085.16329
|
|
1775.0000 -163.61206 -153.80570 9.80637 2.95309 -151.40173 1079.17438
|
|
1780.0000 -163.10076 -152.84839 10.25237 2.84836 -153.14662 990.86104
|
|
1785.0000 -160.40037 -151.52581 8.87457 3.00512 -150.53506 1110.91819
|
|
1790.0000 -160.69404 -149.59568 11.09836 2.98066 -150.94242 1123.11490
|
|
1795.0000 -162.28673 -152.24684 10.03989 2.99337 -150.73072 1147.69445
|
|
1800.0000 -161.69076 -152.11351 9.57724 2.90427 -152.21511 1081.80628
|
|
1805.0000 -162.46304 -153.60337 8.85967 2.94140 -151.59654 1083.52537
|
|
1810.0000 -159.52024 -149.19406 10.32618 2.97236 -151.08080 1114.23515
|
|
1815.0000 -159.33708 -149.12141 10.21567 3.05950 -149.62897 1158.88526
|
|
1820.0000 -159.27719 -150.21090 9.06629 3.05867 -149.64285 1160.01619
|
|
1825.0000 -161.16438 -152.79280 8.37158 2.93828 -151.64847 1087.09129
|
|
1830.0000 -163.26711 -154.40299 8.86412 2.77117 -154.43257 945.62608
|
|
1835.0000 -159.17601 -151.93977 7.23625 2.86800 -152.81942 1008.09270
|
|
1840.0000 -161.24418 -153.58726 7.65692 2.94658 -151.51025 1087.89008
|
|
1845.0000 -162.87039 -154.15718 8.71321 2.81193 -153.75342 996.66849
|
|
1850.0000 -163.47548 -154.28861 9.18687 2.76492 -154.53667 1001.87999
|
|
1855.0000 -162.61199 -151.36729 11.24470 2.90733 -152.16421 1100.05917
|
|
1860.0000 -160.64675 -151.01090 9.63585 2.98663 -150.84307 1127.79128
|
|
1865.0000 -158.97426 -149.27800 9.69626 2.96687 -151.17216 1075.83219
|
|
1870.0000 -160.48281 -148.30966 12.17315 3.04481 -149.87379 1192.02814
|
|
1875.0000 -158.67004 -149.08259 9.58744 3.14351 -148.22943 1262.58738
|
|
1880.0000 -161.44489 -150.96499 10.47990 3.00204 -150.58634 1126.20567
|
|
1885.0000 -159.37357 -150.50509 8.86849 3.01308 -150.40241 1144.30482
|
|
1890.0000 -159.92635 -150.74377 9.18258 3.00190 -150.58870 1127.51114
|
|
1895.0000 -162.21273 -152.87062 9.34211 2.98851 -150.81169 1144.75073
|
|
1900.0000 -160.12992 -150.64575 9.48418 2.88890 -152.47117 1021.37890
|
|
1905.0000 -160.09672 -149.36451 10.73221 3.00712 -150.50158 1150.54675
|
|
1910.0000 -162.16048 -153.18486 8.97562 2.98790 -150.82186 1131.41241
|
|
1915.0000 -160.70848 -152.42816 8.28032 2.90478 -152.20665 1080.99833
|
|
1920.0000 -161.20361 -152.23045 8.97317 2.91383 -152.05592 1037.29023
|
|
1925.0000 -163.27556 -154.44958 8.82598 2.85404 -153.05195 1006.77253
|
|
1930.0000 -163.01755 -153.33012 9.68743 2.86885 -152.80530 1063.75538
|
|
1935.0000 -160.15133 -152.61110 7.54023 2.86396 -152.88667 1062.29201
|
|
1940.0000 -160.78068 -150.91802 9.86266 2.97796 -150.98753 1094.00069
|
|
1945.0000 -161.42231 -152.56331 8.85900 2.90614 -152.18394 1026.88192
|
|
1950.0000 -158.33524 -149.26759 9.06765 2.98098 -150.93716 1097.73946
|
|
1955.0000 -158.84521 -148.09423 10.75098 3.18522 -147.53447 1266.79238
|
|
1960.0000 -158.75069 -148.60652 10.14416 3.21045 -147.11419 1293.86503
|
|
1965.0000 -161.69394 -150.17902 11.51492 3.05806 -149.65293 1208.59247
|
|
1970.0000 -161.08612 -151.48812 9.59799 3.10750 -148.82925 1214.98311
|
|
1975.0000 -161.21825 -152.14538 9.07287 2.96156 -151.26062 1150.23955
|
|
1980.0000 -163.12820 -153.27995 9.84825 2.92359 -151.89320 1097.84161
|
|
1985.0000 -160.01673 -150.72673 9.29000 2.95391 -151.38813 1091.68640
|
|
1990.0000 -161.11896 -152.29177 8.82719 2.99786 -150.65586 1101.00590
|
|
1995.0000 -159.19897 -150.31662 8.88235 2.96902 -151.13641 1082.60855
|
|
2000.0000 -161.70712 -151.21966 10.48747 2.99953 -150.62806 1144.62626
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 29.9537670 [s].
|
|
main_MD> Deallocating global variables
|