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_25.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 = 25 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: 25 2500
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main_MD> Size of nv and nvoiz: 25 2500
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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 = 25
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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> 1.1801587607664886E-002 0.12212147557481189 -4.8688759514946299E-002 initial drift of cluster / NP1 for coalescence
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init> 0.36307878019167461 0.29833594260254975 0.31404646305226142 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9115789716285898E-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) -2.09372 0.09029 -0.11458
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force_rgl> df(natom) -1.34113 0.74423 -0.32288
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preparo> THERMALIZATION PROCESS AT 317.11383203444996
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -59.606314415647645 0.62815388204692724 -60.234468297694576 3.7476008892027086E-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= 417.00000000000000
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main_MD> interactions number 1 at Temperature= 417.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.30873 0.48399 1.28745
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force_rgl> df(natom) 2.06657 1.31154 0.52628
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5.0000 -60.03480 -58.82512 1.20968 1.70697 -59.15560 342.69151
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10.0000 -60.09399 -58.92480 1.16919 1.74040 -58.86977 365.67833
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15.0000 -60.28664 -58.67025 1.61639 1.77565 -58.56841 431.88445
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20.0000 -59.96128 -58.83449 1.12680 1.77399 -58.58259 431.95860
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25.0000 -59.91008 -58.50282 1.40726 1.77345 -58.58724 427.92070
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30.0000 -60.24878 -58.79227 1.45651 1.78346 -58.50161 441.53419
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35.0000 -59.59758 -58.03624 1.56134 1.79604 -58.39410 447.14524
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40.0000 -60.15293 -58.33196 1.82097 1.82129 -58.17821 485.43452
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45.0000 -60.13897 -58.91197 1.22699 1.79273 -58.42240 422.83142
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50.0000 -59.98707 -58.77319 1.21388 1.73144 -58.94637 364.66873
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55.0000 -59.87986 -58.76225 1.11761 1.72622 -58.99099 363.55545
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60.0000 -60.04682 -58.87679 1.17002 1.74614 -58.82071 381.04771
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65.0000 -60.19049 -58.91601 1.27448 1.74149 -58.86050 396.20699
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70.0000 -59.78639 -58.44229 1.34410 1.77905 -58.53931 437.32897
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75.0000 -59.84605 -58.67135 1.17471 1.77540 -58.57054 436.97024
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80.0000 -60.22394 -58.80531 1.41863 1.74235 -58.85311 388.28236
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85.0000 -60.26330 -59.00109 1.26221 1.73264 -58.93613 388.29460
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90.0000 -59.66595 -57.89006 1.77589 1.78379 -58.49885 429.52854
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95.0000 -59.86325 -58.86065 1.00259 1.80922 -58.28136 471.78997
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100.0000 -60.01270 -58.78449 1.22821 1.77354 -58.58644 395.17393
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105.0000 -59.93033 -58.68846 1.24187 1.76767 -58.63667 434.74815
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110.0000 -59.88202 -58.74631 1.13571 1.76194 -58.68559 403.14332
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115.0000 -59.94224 -58.90149 1.04074 1.76151 -58.68931 408.81533
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120.0000 -60.33942 -59.15252 1.18690 1.73527 -58.91362 394.06583
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125.0000 -60.03560 -58.52908 1.50652 1.75633 -58.73361 410.85884
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130.0000 -59.66885 -58.38396 1.28489 1.79007 -58.44511 448.82112
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135.0000 -60.38051 -59.32352 1.05699 1.75995 -58.70264 417.54283
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140.0000 -59.82343 -58.55415 1.26928 1.76424 -58.66593 435.71929
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145.0000 -60.20971 -58.85077 1.35893 1.75515 -58.74366 414.60888
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150.0000 -59.66159 -58.47810 1.18350 1.76034 -58.69931 398.71318
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155.0000 -59.93403 -58.48792 1.44611 1.77284 -58.59243 407.53117
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160.0000 -60.15657 -59.06867 1.08790 1.76715 -58.64111 421.32443
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165.0000 -60.31586 -59.01328 1.30258 1.73696 -58.89917 396.46129
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170.0000 -60.00863 -58.80971 1.19893 1.73693 -58.89947 386.89102
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175.0000 -59.72146 -58.61115 1.11031 1.76622 -58.64902 402.45756
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180.0000 -59.86043 -58.51364 1.34679 1.77260 -58.59451 415.35067
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185.0000 -60.26366 -58.67911 1.58455 1.76736 -58.63926 430.74684
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190.0000 -60.30767 -59.03628 1.27139 1.74975 -58.78984 399.80795
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195.0000 -60.12548 -58.49380 1.63169 1.73449 -58.92034 364.78685
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200.0000 -59.70579 -58.70672 0.99906 1.79772 -58.37974 435.09775
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205.0000 -59.93543 -58.24817 1.68725 1.77919 -58.53816 436.68981
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210.0000 -59.86941 -58.11014 1.75927 1.81163 -58.26082 458.58937
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215.0000 -59.69361 -58.33945 1.35416 1.80803 -58.29160 456.96977
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220.0000 -59.69421 -58.37740 1.31681 1.80393 -58.32660 432.67153
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225.0000 -59.72943 -58.57192 1.15751 1.76831 -58.63118 409.48784
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230.0000 -59.85079 -58.41709 1.43369 1.77712 -58.55580 442.89004
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235.0000 -60.05084 -58.37751 1.67333 1.78730 -58.46878 427.41277
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240.0000 -60.20769 -58.85955 1.34814 1.78075 -58.52476 431.21210
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245.0000 -60.15973 -58.69727 1.46246 1.77030 -58.61415 413.81080
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250.0000 -59.82481 -58.62215 1.20266 1.73741 -58.89534 379.42689
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MELTING PROCESS: loop number 2 T-loop= 517.00000000000000
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main_MD> interactions number 2 at Temperature= 517.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.35760 3.94777 1.49589
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force_rgl> df(natom) 0.41511 0.08382 -0.63111
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255.0000 -59.62653 -58.32731 1.29922 1.79849 -58.37315 442.61975
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260.0000 -60.01553 -58.27902 1.73651 1.79765 -58.38033 455.38545
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265.0000 -59.66218 -58.56426 1.09792 1.79191 -58.42935 452.73829
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270.0000 -59.99639 -58.01668 1.97972 1.81843 -58.20263 470.08478
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275.0000 -59.71459 -57.86816 1.84643 1.84464 -57.97857 491.45374
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280.0000 -59.08965 -57.72393 1.36571 1.87423 -57.72559 550.55268
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285.0000 -59.26413 -57.66845 1.59568 1.87436 -57.72449 546.04127
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290.0000 -59.87671 -58.48905 1.38766 1.82098 -58.18085 492.80391
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295.0000 -59.88137 -58.12780 1.75357 1.83317 -58.07665 493.94067
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300.0000 -59.13200 -57.32673 1.80527 1.88535 -57.63053 554.20996
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305.0000 -59.42666 -57.75023 1.67643 1.94242 -57.14253 578.46886
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310.0000 -59.49085 -57.68915 1.80170 1.87706 -57.70138 522.72173
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315.0000 -59.81811 -58.58582 1.23228 1.80829 -58.28938 478.34194
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320.0000 -60.13878 -58.72196 1.41681 1.78241 -58.51057 445.23846
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325.0000 -60.16758 -58.81469 1.35289 1.77516 -58.57263 420.63751
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330.0000 -59.54675 -57.99373 1.55303 1.82690 -58.13022 483.73097
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335.0000 -59.57783 -57.76942 1.80841 1.81608 -58.22270 473.80583
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340.0000 -59.89716 -58.30917 1.58799 1.85912 -57.85478 544.09301
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345.0000 -59.56593 -57.64609 1.91984 1.84257 -57.99622 491.26314
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350.0000 -59.46700 -57.20636 2.26064 1.90015 -57.50392 540.55444
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355.0000 -59.36623 -57.47179 1.89444 1.90189 -57.48904 559.34858
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360.0000 -59.06373 -57.64379 1.41993 1.86754 -57.78277 495.26115
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365.0000 -59.42504 -57.95904 1.46601 1.89471 -57.55048 545.14693
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370.0000 -59.64381 -58.16639 1.47742 1.85477 -57.89198 538.86670
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375.0000 -59.80963 -57.94821 1.86143 1.83545 -58.05710 507.43249
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380.0000 -59.57083 -58.15136 1.41947 1.84691 -57.95918 498.11685
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385.0000 -59.22659 -57.96191 1.26468 1.83505 -58.06053 484.16563
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390.0000 -59.85726 -58.38722 1.47004 1.81277 -58.25103 476.76481
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395.0000 -60.03178 -58.32285 1.70893 1.78873 -58.45655 460.69312
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400.0000 -59.56327 -58.45941 1.10386 1.81481 -58.23363 465.28562
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405.0000 -59.09315 -57.48573 1.60742 1.83427 -58.06719 484.41298
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410.0000 -59.44085 -57.40273 2.03812 1.89490 -57.54882 563.56058
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415.0000 -59.61051 -58.01665 1.59386 1.87354 -57.73145 529.73950
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420.0000 -59.23762 -57.63202 1.60560 1.85522 -57.88813 515.21446
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425.0000 -59.37977 -57.85183 1.52793 1.87645 -57.70655 527.49441
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430.0000 -59.37451 -57.59979 1.77471 1.86432 -57.81026 499.77558
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435.0000 -58.92094 -57.60533 1.31561 1.86661 -57.79074 529.59427
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440.0000 -59.48800 -57.61205 1.87595 1.89138 -57.57890 541.62547
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445.0000 -60.03292 -58.06549 1.96744 1.85289 -57.90804 528.88136
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450.0000 -59.72157 -58.18440 1.53717 1.82757 -58.12454 496.17874
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455.0000 -59.36271 -57.99268 1.37003 1.82895 -58.11271 490.03571
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460.0000 -59.51711 -57.95872 1.55839 1.80575 -58.31109 468.77570
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465.0000 -59.66618 -58.18553 1.48065 1.81576 -58.22543 473.27603
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470.0000 -59.58133 -58.09895 1.48238 1.82547 -58.14249 488.16181
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475.0000 -59.74231 -57.74056 2.00175 1.85385 -57.89979 492.94820
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480.0000 -59.76143 -58.33928 1.42215 1.81686 -58.21610 453.13895
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485.0000 -59.26584 -57.60809 1.65775 1.85345 -57.90320 512.03060
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490.0000 -59.09254 -57.02991 2.06263 1.89759 -57.52582 552.48125
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495.0000 -58.67279 -57.12870 1.54409 1.98916 -56.74293 620.38141
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500.0000 -58.56869 -57.06182 1.50688 1.97545 -56.86018 605.93410
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MELTING PROCESS: loop number 3 T-loop= 617.00000000000000
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main_MD> interactions number 3 at Temperature= 617.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.11530 0.18101 2.55509
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force_rgl> df(natom) 0.63536 -0.14958 -2.83522
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505.0000 -59.49535 -57.46723 2.02812 1.92145 -57.32180 572.14660
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510.0000 -58.87750 -56.64123 2.23626 1.91446 -57.38163 602.36317
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515.0000 -58.88638 -56.42326 2.46312 2.00753 -56.58583 686.99810
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520.0000 -59.08433 -57.35438 1.72995 1.96025 -56.99013 596.21815
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525.0000 -58.81767 -56.30529 2.51238 1.91737 -57.35674 565.64801
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530.0000 -58.24565 -56.21281 2.03284 2.02290 -56.45445 669.64559
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535.0000 -59.03417 -56.36177 2.67240 2.03170 -56.37925 663.69727
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540.0000 -58.53599 -56.17351 2.36248 2.06083 -56.13017 704.68860
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545.0000 -58.81054 -56.72783 2.08270 1.99877 -56.66074 663.72974
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550.0000 -58.32096 -56.19922 2.12175 2.01467 -56.52485 677.13765
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555.0000 -59.11216 -56.39723 2.71493 2.07388 -56.01861 741.12093
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560.0000 -59.15619 -57.20455 1.95164 1.91887 -57.34385 556.27443
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565.0000 -59.57367 -58.15730 1.41637 1.89493 -57.54854 521.95577
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570.0000 -58.44823 -56.54359 1.90464 1.94588 -57.11300 585.35865
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575.0000 -58.47721 -56.63853 1.83868 1.99137 -56.72401 607.70169
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580.0000 -58.50929 -56.23482 2.27448 2.03753 -56.32932 694.11628
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585.0000 -59.10763 -56.84018 2.26745 2.02514 -56.43533 705.55225
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590.0000 -58.92506 -56.89087 2.03419 1.98039 -56.81786 620.99713
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595.0000 -58.68513 -56.76283 1.92230 1.97589 -56.85637 642.82030
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600.0000 -59.06144 -56.97146 2.08998 1.98326 -56.79339 604.98950
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605.0000 -58.77774 -57.21529 1.56245 1.97037 -56.90357 585.28049
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610.0000 -58.33501 -56.29832 2.03669 1.95327 -57.04981 559.91046
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615.0000 -58.78420 -56.67840 2.10580 2.05368 -56.19130 676.11631
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620.0000 -59.06406 -56.64857 2.41549 1.99363 -56.70469 617.18516
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625.0000 -59.11398 -57.20548 1.90851 1.97141 -56.89470 627.27450
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630.0000 -59.02081 -56.63014 2.39067 1.99689 -56.67684 657.00169
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635.0000 -59.02938 -57.14014 1.88925 1.96441 -56.95449 642.52168
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640.0000 -58.74789 -57.01427 1.73362 1.92422 -57.29812 594.14994
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645.0000 -58.81446 -56.49863 2.31582 1.99015 -56.73442 673.74188
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650.0000 -58.85482 -57.63027 1.22455 1.94326 -57.13533 601.40586
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655.0000 -59.06504 -57.30229 1.76275 1.90606 -57.45338 551.01345
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660.0000 -58.85630 -57.04810 1.80819 1.96359 -56.96157 623.52598
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665.0000 -59.06490 -56.54274 2.52217 1.97694 -56.84744 622.42318
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670.0000 -58.53125 -56.81732 1.71392 1.92202 -57.31692 588.32694
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675.0000 -58.74578 -57.14002 1.60576 1.96288 -56.96764 603.31669
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680.0000 -58.89692 -57.03884 1.85807 1.93293 -57.22370 568.53569
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685.0000 -58.95966 -57.21432 1.74534 1.90340 -57.47615 538.60952
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690.0000 -59.32059 -57.61884 1.70174 1.88118 -57.66612 513.45097
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695.0000 -59.09739 -56.87906 2.21833 1.90708 -57.44471 556.55750
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700.0000 -59.07598 -56.73799 2.33799 1.96133 -56.98088 588.31251
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705.0000 -58.78525 -57.02522 1.76003 1.97410 -56.87166 591.44336
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710.0000 -58.50340 -56.58270 1.92070 1.98257 -56.79927 595.65972
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715.0000 -59.03056 -56.79957 2.23099 1.99201 -56.71853 637.68517
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720.0000 -58.52162 -56.28943 2.23218 2.02153 -56.46613 663.06986
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725.0000 -58.46241 -56.26107 2.20134 2.05155 -56.20949 695.68671
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730.0000 -59.06543 -56.86727 2.19815 1.99361 -56.70486 644.17182
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735.0000 -59.24930 -56.78971 2.45959 2.02292 -56.45428 664.67968
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740.0000 -59.50880 -57.54440 1.96440 1.90916 -57.42694 586.54212
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745.0000 -59.21376 -57.21851 1.99525 1.87898 -57.68495 550.91511
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750.0000 -59.23394 -57.94815 1.28579 1.91537 -57.37378 560.56007
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MELTING PROCESS: loop number 4 T-loop= 717.00000000000000
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main_MD> interactions number 4 at Temperature= 717.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.74351 -1.50482 1.22148
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force_rgl> df(natom) 3.58258 -0.97071 1.18373
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755.0000 -59.08477 -56.41660 2.66816 1.93547 -57.20200 607.50504
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760.0000 -58.84068 -56.54240 2.29828 2.03322 -56.36618 701.63904
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765.0000 -58.75523 -56.51903 2.23620 1.98957 -56.73942 657.31103
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770.0000 -58.73401 -56.08843 2.64558 2.02894 -56.40279 724.37298
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775.0000 -58.93484 -56.08708 2.84776 2.05580 -56.17316 727.01553
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780.0000 -58.18455 -56.22557 1.95898 2.02601 -56.42785 696.48841
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785.0000 -58.51734 -56.07765 2.43969 2.06969 -56.05443 715.93643
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790.0000 -58.24031 -56.02817 2.21214 2.01168 -56.55042 641.23476
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795.0000 -57.97887 -55.84808 2.13079 2.09381 -55.84817 796.04222
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800.0000 -58.50494 -56.74859 1.75635 2.03903 -56.31657 695.75207
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805.0000 -58.44636 -56.49873 1.94763 2.00464 -56.61056 642.56380
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810.0000 -58.47787 -56.44152 2.03635 2.00409 -56.61530 619.11437
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815.0000 -58.28703 -56.44775 1.83928 2.04169 -56.29383 641.83263
|
|
820.0000 -59.01114 -56.64160 2.36954 2.04613 -56.25584 706.28698
|
|
825.0000 -58.09958 -55.44720 2.65238 2.10079 -55.78854 771.41885
|
|
830.0000 -58.40065 -56.51663 1.88403 2.12178 -55.60899 764.65131
|
|
835.0000 -58.92195 -56.56884 2.35311 2.02938 -56.39905 681.21324
|
|
840.0000 -58.63807 -56.46559 2.17247 2.02778 -56.41270 688.14694
|
|
845.0000 -58.53712 -55.95399 2.58313 2.01721 -56.50309 696.31848
|
|
850.0000 -58.31040 -56.25089 2.05951 2.03963 -56.31139 701.48152
|
|
855.0000 -59.08094 -56.88689 2.19405 1.96442 -56.95444 589.77718
|
|
860.0000 -58.93220 -56.86722 2.06498 1.97663 -56.85008 610.07692
|
|
865.0000 -59.19510 -56.14729 3.04782 2.00615 -56.59766 658.20136
|
|
870.0000 -58.76100 -56.24573 2.51527 2.07917 -55.97335 739.01871
|
|
875.0000 -59.27146 -57.03937 2.23209 2.03109 -56.38442 704.66989
|
|
880.0000 -58.98896 -56.69951 2.28946 1.93040 -57.24532 631.29346
|
|
885.0000 -58.33059 -55.75847 2.57211 2.01912 -56.48675 716.07276
|
|
890.0000 -58.02777 -55.51684 2.51093 2.13854 -55.46576 821.26559
|
|
895.0000 -58.06333 -55.79871 2.26462 2.15692 -55.30858 793.67526
|
|
900.0000 -58.04962 -55.54362 2.50600 2.14743 -55.38972 783.22909
|
|
905.0000 -58.81499 -56.70145 2.11353 2.05030 -56.22019 692.96322
|
|
910.0000 -58.91634 -57.38291 1.53343 1.94169 -57.14876 588.67045
|
|
915.0000 -57.95906 -56.15755 1.80152 2.01447 -56.52655 654.42486
|
|
920.0000 -58.30441 -55.80429 2.50011 2.05457 -56.18369 695.18386
|
|
925.0000 -57.96419 -54.73230 3.23189 2.14098 -55.44491 740.60791
|
|
930.0000 -58.51216 -56.05515 2.45701 2.14483 -55.41194 793.46058
|
|
935.0000 -58.05698 -55.32830 2.72868 2.11191 -55.69347 812.07838
|
|
940.0000 -57.33092 -55.31819 2.01273 2.15566 -55.31936 818.26927
|
|
945.0000 -58.20918 -55.84137 2.36781 2.09921 -55.80203 766.37805
|
|
950.0000 -58.35017 -55.88016 2.47001 2.04706 -56.24791 686.01712
|
|
955.0000 -58.14361 -55.60054 2.54307 2.02748 -56.41527 674.11867
|
|
960.0000 -58.54892 -56.27958 2.26934 2.09303 -55.85484 743.90341
|
|
965.0000 -58.53039 -56.68322 1.84717 2.04099 -56.29979 662.01883
|
|
970.0000 -58.78872 -57.27671 1.51201 1.94197 -57.14639 598.52909
|
|
975.0000 -59.05911 -57.04052 2.01858 1.99506 -56.69250 629.70183
|
|
980.0000 -58.23798 -55.84129 2.39669 2.06207 -56.11957 692.54928
|
|
985.0000 -58.53616 -56.46962 2.06653 2.05349 -56.19290 716.51262
|
|
990.0000 -58.25688 -55.93688 2.32000 2.03075 -56.38729 672.20546
|
|
995.0000 -58.72075 -56.49796 2.22279 2.07115 -56.04195 723.84215
|
|
1000.0000 -58.77719 -55.87389 2.90330 2.08299 -55.94066 710.08862
|
|
MELTING PROCESS: loop number 5 T-loop= 817.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 817.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.04332 1.55048 0.08474
|
|
force_rgl> df(natom) -0.85069 0.06958 -1.74246
|
|
1005.0000 -58.05668 -55.63162 2.42505 2.11017 -55.70834 751.88742
|
|
1010.0000 -58.59868 -55.62289 2.97579 2.10854 -55.72224 726.66668
|
|
1015.0000 -57.53277 -55.16916 2.36361 2.10764 -55.72990 687.86832
|
|
1020.0000 -57.81045 -55.33430 2.47615 2.21902 -54.77763 866.84239
|
|
1025.0000 -57.89295 -55.12221 2.77073 2.15856 -55.29455 808.54629
|
|
1030.0000 -58.38081 -55.50664 2.87417 2.17473 -55.15634 790.57076
|
|
1035.0000 -57.57817 -55.13490 2.44327 2.10983 -55.71118 779.95142
|
|
1040.0000 -58.75538 -55.37108 3.38431 2.19132 -55.01450 855.21247
|
|
1045.0000 -57.40080 -54.08648 3.31432 2.23483 -54.64246 900.13901
|
|
1050.0000 -58.28705 -55.66450 2.62255 2.21534 -54.80915 843.60609
|
|
1055.0000 -57.80381 -56.05038 1.75343 2.15657 -55.31160 785.10084
|
|
1060.0000 -57.97133 -55.49050 2.48083 2.06935 -56.05734 693.71330
|
|
1065.0000 -58.04687 -55.25401 2.79286 2.16399 -55.24817 806.83202
|
|
1070.0000 -57.26395 -54.81975 2.44421 2.18972 -55.02814 883.47452
|
|
1075.0000 -57.38011 -54.89974 2.48037 2.20514 -54.89630 833.23352
|
|
1080.0000 -57.94556 -55.71995 2.22561 2.18816 -55.04147 864.73119
|
|
1085.0000 -56.99213 -54.22575 2.76638 2.19042 -55.02218 841.16024
|
|
1090.0000 -58.25411 -55.09073 3.16339 2.19665 -54.96889 830.19512
|
|
1095.0000 -57.49340 -55.10276 2.39064 2.18998 -55.02590 823.84549
|
|
1100.0000 -57.91117 -54.99740 2.91377 2.14349 -55.42343 781.33524
|
|
1105.0000 -58.09136 -54.66064 3.43072 2.21535 -54.80906 887.42837
|
|
1110.0000 -57.67622 -54.66877 3.00745 2.21541 -54.80850 870.31655
|
|
1115.0000 -57.33526 -55.03694 2.29831 2.20718 -54.87884 865.49923
|
|
1120.0000 -58.11129 -55.18098 2.93032 2.22155 -54.75599 836.31943
|
|
1125.0000 -58.15923 -55.67174 2.48749 2.17443 -55.15888 811.39546
|
|
1130.0000 -58.05734 -55.46811 2.58923 2.10863 -55.72148 707.48931
|
|
1135.0000 -57.97506 -55.15474 2.82032 2.17445 -55.15868 861.03699
|
|
1140.0000 -58.23572 -56.04248 2.19324 2.10261 -55.77292 770.35282
|
|
1145.0000 -57.55809 -54.73862 2.81947 2.12198 -55.60736 752.53923
|
|
1150.0000 -57.13042 -54.20945 2.92097 2.24056 -54.59345 873.00525
|
|
1155.0000 -57.20879 -53.89829 3.31050 2.25896 -54.43615 890.13188
|
|
1160.0000 -58.24117 -56.05956 2.18161 2.20301 -54.91450 826.97428
|
|
1165.0000 -57.52877 -55.54958 1.97919 2.09209 -55.86286 767.31275
|
|
1170.0000 -57.71907 -55.00215 2.71692 2.16549 -55.23530 803.66269
|
|
1175.0000 -58.42570 -55.89854 2.52716 2.09563 -55.83259 704.78754
|
|
1180.0000 -57.95254 -55.80813 2.14441 2.11942 -55.62918 729.85519
|
|
1185.0000 -58.65989 -56.25974 2.40015 2.08913 -55.88820 785.00963
|
|
1190.0000 -58.18349 -56.45938 1.72411 2.05667 -56.16571 693.02646
|
|
1195.0000 -58.43969 -55.25956 3.18013 2.15123 -55.35728 774.65139
|
|
1200.0000 -58.26161 -55.90175 2.35985 2.11372 -55.67795 773.96107
|
|
1205.0000 -58.04418 -55.14606 2.89812 2.14206 -55.43569 806.30149
|
|
1210.0000 -57.40199 -54.77603 2.62595 2.20820 -54.87015 840.84612
|
|
1215.0000 -56.78138 -53.95795 2.82343 2.31278 -53.97600 983.40773
|
|
1220.0000 -57.20655 -54.68678 2.51977 2.26554 -54.37990 883.37393
|
|
1225.0000 -57.37813 -54.74985 2.62828 2.24704 -54.53808 880.35151
|
|
1230.0000 -58.10427 -55.07495 3.02932 2.22144 -54.75697 859.69524
|
|
1235.0000 -57.23183 -54.50900 2.72282 2.21031 -54.85210 856.55205
|
|
1240.0000 -57.35863 -54.90078 2.45785 2.18809 -55.04206 845.50744
|
|
1245.0000 -57.81658 -55.37872 2.43785 2.19083 -55.01866 790.24506
|
|
1250.0000 -57.65154 -55.27448 2.37705 2.19336 -54.99705 877.33232
|
|
MELTING PROCESS: loop number 6 T-loop= 917.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 917.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.81290 -3.51722 -2.35819
|
|
force_rgl> df(natom) -0.30575 0.95095 2.66053
|
|
1255.0000 -57.13201 -53.49064 3.64137 2.28321 -54.22883 954.99070
|
|
1260.0000 -56.74896 -53.95685 2.79211 2.32186 -53.89840 944.43022
|
|
1265.0000 -55.32381 -53.20846 2.11535 2.40074 -53.22400 936.69130
|
|
1270.0000 -56.57484 -52.66561 3.90923 2.40768 -53.16463 973.81876
|
|
1275.0000 -57.82174 -55.40713 2.41461 2.30902 -54.00815 900.69402
|
|
1280.0000 -57.04172 -54.60570 2.43602 2.23212 -54.66561 853.52763
|
|
1285.0000 -56.82059 -54.09949 2.72110 2.23546 -54.63709 887.12725
|
|
1290.0000 -56.67334 -54.10253 2.57081 2.28241 -54.23571 927.54672
|
|
1295.0000 -57.64681 -52.61902 5.02779 2.35637 -53.60333 1010.50196
|
|
1300.0000 -56.68996 -52.89167 3.79829 2.42774 -52.99309 1110.28221
|
|
1305.0000 -58.48000 -55.41012 3.06988 2.30422 -54.04920 975.35774
|
|
1310.0000 -57.26212 -54.15667 3.10545 2.27327 -54.31385 941.50516
|
|
1315.0000 -57.10575 -53.78078 3.32497 2.22242 -54.74861 917.55662
|
|
1320.0000 -57.44248 -54.53227 2.91021 2.23515 -54.63972 910.39850
|
|
1325.0000 -58.89380 -56.56123 2.33258 2.13571 -55.48991 803.32904
|
|
1330.0000 -58.68394 -56.39240 2.29154 2.06459 -56.09804 752.08133
|
|
1335.0000 -57.73777 -55.30779 2.42998 2.10392 -55.76174 724.90674
|
|
1340.0000 -57.11250 -54.22746 2.88503 2.22301 -54.74354 858.53364
|
|
1345.0000 -56.62072 -53.69011 2.93062 2.30725 -54.02326 1000.12463
|
|
1350.0000 -57.30207 -55.15303 2.14904 2.27752 -54.27749 950.55719
|
|
1355.0000 -56.86939 -54.05337 2.81602 2.20394 -54.90657 810.31555
|
|
1360.0000 -55.73093 -52.56248 3.16845 2.34193 -53.72677 968.78212
|
|
1365.0000 -55.83599 -53.40230 2.43369 2.42380 -53.02677 996.50343
|
|
1370.0000 -55.48218 -52.06420 3.41798 2.44298 -52.86283 1056.69463
|
|
1375.0000 -55.81467 -52.30608 3.50859 2.55003 -51.94752 1153.37273
|
|
1380.0000 -56.86896 -53.97177 2.89720 2.34600 -53.69202 958.33878
|
|
1385.0000 -57.49353 -55.09972 2.39381 2.24093 -54.59032 916.66557
|
|
1390.0000 -57.58831 -54.51747 3.07084 2.20819 -54.87027 835.16319
|
|
1395.0000 -58.40192 -54.56132 3.84060 2.22355 -54.73889 867.45086
|
|
1400.0000 -57.34108 -53.99613 3.34495 2.28775 -54.19002 968.78260
|
|
1405.0000 -57.26480 -54.26526 2.99954 2.29707 -54.11030 929.24323
|
|
1410.0000 -56.54829 -53.34166 3.20662 2.30482 -54.04404 1005.44001
|
|
1415.0000 -57.16092 -53.54527 3.61565 2.40401 -53.19597 1054.01586
|
|
1420.0000 -55.84456 -52.88032 2.96425 2.38464 -53.36165 973.32584
|
|
1425.0000 -57.16891 -53.63391 3.53500 2.39175 -53.30080 1051.02446
|
|
1430.0000 -57.46993 -54.19321 3.27672 2.32331 -53.88596 904.25061
|
|
1435.0000 -57.56433 -54.94694 2.61739 2.20007 -54.93963 831.30588
|
|
1440.0000 -57.40566 -54.42500 2.98066 2.26517 -54.38311 898.25545
|
|
1445.0000 -56.29457 -54.08471 2.20985 2.34741 -53.67990 980.14937
|
|
1450.0000 -57.15447 -54.55572 2.59875 2.28791 -54.18864 902.56359
|
|
1455.0000 -55.86613 -53.13728 2.72885 2.30956 -54.00355 927.62758
|
|
1460.0000 -56.05581 -53.21119 2.84461 2.37153 -53.47372 994.63708
|
|
1465.0000 -56.80739 -53.52672 3.28067 2.36194 -53.55571 987.08568
|
|
1470.0000 -57.95133 -54.55299 3.39834 2.35617 -53.60504 983.68207
|
|
1475.0000 -57.35887 -54.98050 2.37837 2.20296 -54.91497 855.30838
|
|
1480.0000 -56.68959 -53.49456 3.19504 2.27716 -54.28058 869.24201
|
|
1485.0000 -57.68871 -55.36153 2.32717 2.27142 -54.32962 864.31998
|
|
1490.0000 -57.10569 -54.98979 2.11590 2.18154 -55.09807 809.17998
|
|
1495.0000 -57.26716 -54.22696 3.04020 2.22874 -54.69456 927.08883
|
|
1500.0000 -57.58857 -54.72317 2.86539 2.30051 -54.08090 946.74651
|
|
MELTING PROCESS: loop number 7 T-loop= 1017.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1017.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.52466 -4.12237 -0.99345
|
|
force_rgl> df(natom) -2.64873 0.01730 -3.00782
|
|
1505.0000 -57.37192 -54.08735 3.28457 2.31217 -53.98125 922.78265
|
|
1510.0000 -57.61353 -54.93940 2.67412 2.27024 -54.33976 938.61995
|
|
1515.0000 -57.82641 -55.28104 2.54537 2.12252 -55.60273 786.47392
|
|
1520.0000 -57.41534 -54.23476 3.18058 2.31817 -53.92992 974.57151
|
|
1525.0000 -56.52953 -52.80819 3.72134 2.40883 -53.15483 1126.98286
|
|
1530.0000 -55.77689 -52.33951 3.43737 2.50322 -52.34778 1118.23049
|
|
1535.0000 -55.09921 -52.34331 2.75591 2.46305 -52.69120 1045.70536
|
|
1540.0000 -55.31561 -52.32904 2.98656 2.52845 -52.13209 1125.25120
|
|
1545.0000 -56.12496 -52.88506 3.23990 2.40827 -53.15956 1021.50186
|
|
1550.0000 -56.20146 -52.22591 3.97555 2.54446 -51.99518 1234.80012
|
|
1555.0000 -55.58879 -52.60749 2.98130 2.55906 -51.87036 1174.30524
|
|
1560.0000 -56.58105 -53.63595 2.94510 2.46428 -52.68066 1156.70349
|
|
1565.0000 -55.82275 -51.76948 4.05327 2.52326 -52.17640 1127.40811
|
|
1570.0000 -56.60125 -53.03648 3.56477 2.49957 -52.37900 1139.18513
|
|
1575.0000 -57.75540 -53.72719 4.02821 2.32563 -53.86617 955.33177
|
|
1580.0000 -57.56777 -54.89695 2.67082 2.26095 -54.41915 958.46586
|
|
1585.0000 -56.59742 -53.44555 3.15187 2.35488 -53.61607 1020.47052
|
|
1590.0000 -57.14434 -54.03645 3.10789 2.31807 -53.93074 971.01613
|
|
1595.0000 -56.59020 -53.50359 3.08661 2.33098 -53.82041 960.57138
|
|
1600.0000 -56.07494 -52.35972 3.71522 2.48854 -52.47332 1091.85496
|
|
1605.0000 -55.78741 -52.08005 3.70736 2.51242 -52.26909 1145.80652
|
|
1610.0000 -56.52489 -52.94546 3.57943 2.39439 -53.27824 1090.56344
|
|
1615.0000 -56.39510 -53.55033 2.84476 2.40428 -53.19373 998.19426
|
|
1620.0000 -57.37927 -54.19543 3.18385 2.30694 -54.02593 1021.53310
|
|
1625.0000 -56.46008 -53.65996 2.80012 2.34352 -53.71317 1023.88009
|
|
1630.0000 -56.91995 -53.83755 3.08239 2.32258 -53.89222 1002.04887
|
|
1635.0000 -58.12929 -54.81216 3.31713 2.34139 -53.73138 1024.51173
|
|
1640.0000 -57.67127 -54.77710 2.89417 2.19202 -55.00850 871.39157
|
|
1645.0000 -57.61414 -54.52442 3.08973 2.23319 -54.65652 828.66359
|
|
1650.0000 -56.47414 -53.09375 3.38040 2.36792 -53.50459 1014.50873
|
|
1655.0000 -57.72028 -55.09128 2.62900 2.27660 -54.28538 890.62755
|
|
1660.0000 -57.17054 -54.51651 2.65403 2.18409 -55.07628 796.90286
|
|
1665.0000 -55.89663 -53.42026 2.47638 2.29728 -54.10855 939.87014
|
|
1670.0000 -55.95138 -53.07413 2.87725 2.35336 -53.62905 1007.13153
|
|
1675.0000 -58.06811 -54.12017 3.94794 2.37932 -53.40708 973.44219
|
|
1680.0000 -56.46935 -53.40573 3.06362 2.36246 -53.55123 1003.44247
|
|
1685.0000 -56.52044 -53.97134 2.54911 2.35117 -53.64779 969.51680
|
|
1690.0000 -56.93016 -52.30575 4.62441 2.38383 -53.36852 1009.84264
|
|
1695.0000 -56.22634 -53.05679 3.16955 2.41344 -53.11541 1028.34702
|
|
1700.0000 -56.91987 -53.08501 3.83486 2.40418 -53.19452 1077.37179
|
|
1705.0000 -57.63670 -54.54655 3.09016 2.35219 -53.63903 993.39093
|
|
1710.0000 -56.52464 -53.14328 3.38135 2.30306 -54.05908 926.00278
|
|
1715.0000 -56.15181 -52.87595 3.27587 2.37091 -53.47897 1049.37568
|
|
1720.0000 -56.21978 -51.92478 4.29500 2.48141 -52.53425 1142.40028
|
|
1725.0000 -57.12554 -54.31164 2.81391 2.44417 -52.85262 1130.22962
|
|
1730.0000 -56.29873 -53.10516 3.19357 2.36574 -53.52325 1028.43520
|
|
1735.0000 -56.47704 -53.16565 3.31139 2.43004 -52.97349 1049.45325
|
|
1740.0000 -56.65302 -53.37736 3.27567 2.41308 -53.11844 1058.44851
|
|
1745.0000 -57.15743 -53.75722 3.40021 2.38872 -53.32677 980.22242
|
|
1750.0000 -56.83506 -54.13072 2.70434 2.35780 -53.59107 988.46138
|
|
MELTING PROCESS: loop number 8 T-loop= 1117.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1117.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.86292 1.57613 3.20546
|
|
force_rgl> df(natom) -0.09190 -1.45269 1.06068
|
|
1755.0000 -55.42389 -50.03313 5.39076 2.50929 -52.29585 1120.25475
|
|
1760.0000 -55.95147 -52.89992 3.05155 2.61155 -51.42154 1277.50020
|
|
1765.0000 -56.02092 -52.35353 3.66738 2.51101 -52.28113 1115.40399
|
|
1770.0000 -56.80938 -53.15386 3.65551 2.44561 -52.84032 1067.19378
|
|
1775.0000 -56.02772 -52.66754 3.36018 2.41586 -53.09467 1092.26919
|
|
1780.0000 -55.38146 -51.34008 4.04138 2.44382 -52.85563 1054.26430
|
|
1785.0000 -56.72326 -53.25602 3.46724 2.56753 -51.79789 1228.09258
|
|
1790.0000 -56.71240 -53.51692 3.19548 2.36245 -53.55132 1029.02012
|
|
1795.0000 -56.60659 -53.76009 2.84650 2.36330 -53.54408 994.19818
|
|
1800.0000 -56.80722 -53.39035 3.41688 2.42987 -52.97488 1099.43527
|
|
1805.0000 -56.23714 -52.78738 3.44976 2.45606 -52.75095 1006.75186
|
|
1810.0000 -56.13616 -52.18868 3.94748 2.40502 -53.18736 1043.39131
|
|
1815.0000 -55.97488 -52.77212 3.20276 2.44393 -52.85470 1098.63010
|
|
1820.0000 -55.24081 -51.89291 3.34790 2.52787 -52.13703 1153.17650
|
|
1825.0000 -56.37095 -52.57728 3.79367 2.52142 -52.19217 1150.62306
|
|
1830.0000 -56.07025 -53.09475 2.97550 2.43443 -52.93589 1098.19257
|
|
1835.0000 -57.13168 -53.61265 3.51903 2.37373 -53.45487 1013.46961
|
|
1840.0000 -55.51181 -53.21814 2.29367 2.37441 -53.44904 950.84072
|
|
1845.0000 -55.83127 -52.85033 2.98094 2.46386 -52.68428 1074.81807
|
|
1850.0000 -56.15085 -52.61393 3.53692 2.45006 -52.80231 1121.40119
|
|
1855.0000 -55.52642 -52.83543 2.69100 2.48687 -52.48753 1080.50949
|
|
1860.0000 -56.79283 -54.54158 2.25125 2.36929 -53.49290 1032.79780
|
|
1865.0000 -56.96166 -52.83308 4.12858 2.30384 -54.05243 963.64678
|
|
1870.0000 -57.58964 -54.47863 3.11101 2.36992 -53.48745 1051.85302
|
|
1875.0000 -56.76411 -52.95070 3.81341 2.33725 -53.76677 996.18156
|
|
1880.0000 -56.42482 -52.12187 4.30295 2.47078 -52.62517 1112.90227
|
|
1885.0000 -56.25500 -53.25144 3.00356 2.42486 -53.01778 1135.52573
|
|
1890.0000 -55.46337 -51.85273 3.61064 2.53993 -52.03391 1171.81252
|
|
1895.0000 -56.02241 -52.56639 3.45602 2.49687 -52.40210 1164.65413
|
|
1900.0000 -56.23376 -52.27601 3.95775 2.44892 -52.81207 1080.87761
|
|
1905.0000 -55.87920 -53.04903 2.83017 2.50372 -52.34352 1147.46291
|
|
1910.0000 -55.44543 -51.70720 3.73823 2.51539 -52.24372 1171.22345
|
|
1915.0000 -56.00464 -53.23175 2.77289 2.47750 -52.56767 1091.00503
|
|
1920.0000 -55.53859 -52.80883 2.72976 2.50048 -52.37118 1138.35665
|
|
1925.0000 -56.99672 -54.02517 2.97155 2.37016 -53.48538 1014.16739
|
|
1930.0000 -55.86800 -52.37146 3.49654 2.37628 -53.43309 1060.93612
|
|
1935.0000 -56.21817 -52.20311 4.01506 2.46218 -52.69865 1067.63107
|
|
1940.0000 -54.42493 -51.53685 2.88808 2.55993 -51.86291 1182.03022
|
|
1945.0000 -56.24352 -51.49915 4.74437 2.59815 -51.53617 1241.41491
|
|
1950.0000 -56.08557 -51.05208 5.03348 2.59387 -51.57272 1193.46154
|
|
1955.0000 -55.41869 -51.63070 3.78799 2.59308 -51.57948 1204.39948
|
|
1960.0000 -55.82458 -52.05062 3.77395 2.57633 -51.72268 1198.29720
|
|
1965.0000 -55.85878 -51.33236 4.52642 2.48964 -52.46387 1151.10208
|
|
1970.0000 -57.20010 -54.68312 2.51698 2.35950 -53.57656 987.72370
|
|
1975.0000 -57.04113 -54.44597 2.59515 2.27812 -54.27237 889.54010
|
|
1980.0000 -56.01861 -52.38953 3.62908 2.37000 -53.48682 990.89336
|
|
1985.0000 -55.58908 -52.54627 3.04281 2.44553 -52.84103 1147.78725
|
|
1990.0000 -55.14086 -51.19702 3.94384 2.57205 -51.75932 1181.09561
|
|
1995.0000 -57.32418 -52.94785 4.37633 2.52928 -52.12500 1161.25849
|
|
2000.0000 -55.22791 -52.05373 3.17418 2.51072 -52.28368 1130.98956
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 58.3091359 [s].
|
|
main_MD> Deallocating global variables
|