1924 lines
190 KiB
Plaintext
1924 lines
190 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 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [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_51.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 = 51 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: 1700
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main_MD> Size of nv and nvoiz: 51 5100
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main_MD> Size of nv and nvoiz: 51 5100
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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 = 51
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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> -1.1452194864278434E-002 -0.13409105198222795 -0.10447592984562035 initial drift of cluster / NP1 for coalescence
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init> 0.37641644989479500 0.36636372079794877 0.31853054973501499 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9621664546340153E-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) 2.71170 0.02771 -0.16899
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force_rgl> df(natom) -0.25406 0.64175 -0.81759
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preparo> THERMALIZATION PROCESS AT 333.35915699587997
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -126.00269564915806 1.9373403422326736 -127.94003599139073 3.8318803001910273E-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 34
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MELTING PROCESS: loop number 1 T-loop= 359.00000000000000
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main_MD> interactions number 1 at Temperature= 359.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.84431 0.32342 0.09635
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force_rgl> df(natom) -1.14611 -0.75205 -0.12676
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5.0000 -128.29283 -126.09279 2.20004 1.79899 -125.70951 355.36409
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10.0000 -127.74643 -125.48592 2.26050 1.78509 -125.90058 348.88145
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15.0000 -127.95297 -125.49859 2.45438 1.79210 -125.80420 364.89357
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20.0000 -127.76215 -124.80239 2.95976 1.83368 -125.23246 384.82633
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25.0000 -127.90303 -125.69410 2.20893 1.83609 -125.19921 398.82510
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30.0000 -128.53793 -126.48743 2.05050 1.75792 -126.27433 341.74329
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35.0000 -128.74163 -126.70191 2.03972 1.73542 -126.58374 323.40835
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40.0000 -128.51051 -126.18626 2.32425 1.75293 -126.34290 340.21656
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45.0000 -128.65302 -126.26966 2.38336 1.75555 -126.30688 340.70999
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50.0000 -128.78041 -126.00627 2.77414 1.75976 -126.24905 349.89581
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55.0000 -128.05172 -125.65864 2.39308 1.78941 -125.84117 373.15716
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60.0000 -128.35592 -126.43519 1.92073 1.75831 -126.26895 347.56349
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65.0000 -129.05423 -126.61338 2.44085 1.75076 -126.37270 339.88214
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70.0000 -128.85719 -126.24892 2.60826 1.75734 -126.28229 355.96561
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75.0000 -128.42184 -125.74347 2.67837 1.77578 -126.02873 366.41543
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80.0000 -128.63468 -126.56659 2.06809 1.77197 -126.08113 360.20012
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85.0000 -128.43046 -126.11821 2.31224 1.75053 -126.37593 342.68912
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90.0000 -128.11312 -125.90846 2.20466 1.75660 -126.29241 339.25407
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95.0000 -128.34099 -125.77673 2.56426 1.77830 -125.99408 374.92150
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100.0000 -128.43541 -126.59539 1.84002 1.76328 -126.20055 352.01664
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105.0000 -128.67957 -126.52142 2.15814 1.74466 -126.45661 336.81053
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110.0000 -128.52572 -126.12204 2.40369 1.77352 -126.05970 360.23412
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115.0000 -128.38234 -126.01453 2.36781 1.77861 -125.98978 361.72770
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120.0000 -128.48181 -126.00910 2.47271 1.76043 -126.23972 350.60374
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125.0000 -128.38599 -126.12233 2.26366 1.77268 -126.07133 366.53606
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130.0000 -128.00357 -125.63680 2.36677 1.78307 -125.92840 365.74797
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135.0000 -128.44636 -126.13305 2.31331 1.79990 -125.69698 388.55102
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140.0000 -128.62575 -126.44422 2.18153 1.75328 -126.33816 341.93932
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145.0000 -128.72051 -126.40545 2.31506 1.75274 -126.34550 342.30470
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150.0000 -128.26914 -125.70105 2.56809 1.77590 -126.02701 369.16924
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155.0000 -128.45887 -125.87847 2.58040 1.79731 -125.73259 386.43368
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160.0000 -128.42844 -125.80042 2.62802 1.79280 -125.79459 378.07220
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165.0000 -128.24910 -125.37937 2.86973 1.82293 -125.38027 407.67323
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170.0000 -128.41152 -125.88839 2.52313 1.78141 -125.95126 369.64270
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175.0000 -128.12360 -125.68276 2.44084 1.80240 -125.66257 386.89921
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180.0000 -128.59913 -125.99021 2.60892 1.76779 -126.13858 359.71493
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185.0000 -128.37098 -125.93415 2.43683 1.76884 -126.12409 361.46881
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190.0000 -128.21451 -125.85145 2.36307 1.77362 -126.05836 362.63592
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195.0000 -128.61728 -125.96603 2.65124 1.76885 -126.12398 357.88733
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200.0000 -128.68126 -126.12013 2.56114 1.78161 -125.94851 369.97001
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205.0000 -127.71426 -125.01342 2.70084 1.80571 -125.61708 394.83772
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210.0000 -128.63988 -126.08695 2.55293 1.82508 -125.35064 410.03113
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215.0000 -128.25460 -126.08126 2.17334 1.80142 -125.67602 390.17629
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220.0000 -128.45209 -125.69431 2.75778 1.76288 -126.20602 351.05764
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225.0000 -127.99082 -125.57424 2.41657 1.80787 -125.58734 395.42227
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230.0000 -127.99037 -125.20637 2.78400 1.80709 -125.59808 402.33890
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235.0000 -127.84987 -125.49597 2.35390 1.83180 -125.25819 420.95349
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240.0000 -128.73803 -126.13161 2.60642 1.78294 -125.93020 370.94778
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245.0000 -128.25120 -126.19932 2.05189 1.77546 -126.03302 366.49989
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250.0000 -128.13815 -125.79979 2.33836 1.77102 -126.09407 359.06778
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MELTING PROCESS: loop number 2 T-loop= 384.00000000000000
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main_MD> interactions number 2 at Temperature= 384.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.25645 -2.74441 -1.82360
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force_rgl> df(natom) 0.66228 1.23992 -0.31381
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255.0000 -127.97972 -125.47248 2.50723 1.79870 -125.71349 391.84090
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260.0000 -127.80480 -125.37095 2.43385 1.83375 -125.23151 418.37942
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265.0000 -127.84436 -125.00654 2.83782 1.83921 -125.15640 419.99890
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270.0000 -127.88675 -125.32447 2.56229 1.83221 -125.25261 420.13321
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275.0000 -128.27802 -125.83289 2.44514 1.83147 -125.26282 416.40635
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280.0000 -128.25092 -125.33488 2.91603 1.81040 -125.55252 397.11693
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285.0000 -127.83454 -125.29146 2.54308 1.82639 -125.33260 416.29679
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290.0000 -128.37975 -125.98036 2.39939 1.80409 -125.63932 391.60610
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295.0000 -128.10230 -125.71861 2.38369 1.79137 -125.81430 370.53742
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300.0000 -128.32378 -125.53837 2.78541 1.80506 -125.62594 395.70826
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305.0000 -127.64903 -125.19752 2.45151 1.81683 -125.46420 404.81380
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310.0000 -128.29907 -126.32522 1.97385 1.78490 -125.90325 368.99772
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315.0000 -128.49382 -125.96395 2.52987 1.78455 -125.90809 372.47600
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320.0000 -128.76308 -126.69179 2.07129 1.74065 -126.51176 327.76753
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325.0000 -128.55051 -125.88869 2.66182 1.74835 -126.40592 339.24732
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330.0000 -128.26371 -125.40361 2.86010 1.80619 -125.61046 400.71270
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335.0000 -128.54812 -126.09269 2.45542 1.78662 -125.87954 372.77216
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340.0000 -128.50694 -125.60147 2.90547 1.79274 -125.79548 380.34517
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345.0000 -127.98387 -125.69299 2.29087 1.79115 -125.81735 380.04427
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350.0000 -128.49855 -125.83920 2.65934 1.79022 -125.83003 376.17394
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355.0000 -127.44138 -124.85523 2.58615 1.82363 -125.37056 409.97032
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360.0000 -127.93482 -125.37046 2.56436 1.85402 -124.95271 440.75907
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365.0000 -128.29853 -125.83936 2.45917 1.80420 -125.63789 392.24473
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370.0000 -127.87017 -125.41760 2.45257 1.80248 -125.66150 384.54011
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375.0000 -128.26857 -125.91187 2.35670 1.81971 -125.42451 407.04152
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380.0000 -128.23159 -125.67753 2.55406 1.79905 -125.70871 390.53839
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385.0000 -128.53722 -125.86429 2.67293 1.78339 -125.92408 367.89674
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390.0000 -128.32839 -126.29075 2.03763 1.78043 -125.96476 363.56269
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395.0000 -128.35369 -125.72974 2.62395 1.76689 -126.15086 354.75544
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400.0000 -127.87159 -125.57099 2.30060 1.78627 -125.88439 374.75080
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405.0000 -128.40733 -125.78541 2.62191 1.83019 -125.28038 411.44347
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410.0000 -127.88188 -125.28730 2.59458 1.81653 -125.46826 403.42551
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415.0000 -128.65005 -125.48452 3.16553 1.82788 -125.31216 411.55566
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420.0000 -128.22174 -125.55598 2.66576 1.83028 -125.27916 418.53296
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425.0000 -128.23389 -125.88314 2.35075 1.79260 -125.79731 380.69892
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430.0000 -128.28376 -125.36158 2.92218 1.80808 -125.58450 394.51824
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435.0000 -127.70992 -125.07111 2.63882 1.80969 -125.56229 390.96868
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440.0000 -128.03237 -125.58858 2.44379 1.81003 -125.55760 392.03615
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445.0000 -127.97950 -125.36724 2.61226 1.82828 -125.30663 420.27411
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450.0000 -127.71194 -124.71709 2.99485 1.84083 -125.13409 420.39708
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455.0000 -128.52123 -125.80350 2.71773 1.86098 -124.85701 437.07462
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460.0000 -128.14871 -125.31537 2.83334 1.81441 -125.49739 403.45094
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465.0000 -128.05050 -125.55526 2.49525 1.80330 -125.65024 388.85069
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470.0000 -127.67531 -124.81077 2.86454 1.84564 -125.06788 430.83105
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475.0000 -128.21780 -125.57901 2.63879 1.81329 -125.51282 404.10428
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480.0000 -127.83913 -125.56488 2.27425 1.80310 -125.65297 392.19921
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485.0000 -128.00931 -124.99734 3.01197 1.84536 -125.07180 430.16368
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490.0000 -128.36309 -125.52056 2.84253 1.82635 -125.33324 408.92984
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495.0000 -128.36118 -125.45890 2.90228 1.82273 -125.38306 408.48801
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500.0000 -127.67904 -124.96555 2.71349 1.82353 -125.37200 407.60674
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MELTING PROCESS: loop number 3 T-loop= 409.00000000000000
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main_MD> interactions number 3 at Temperature= 409.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.60064 -1.59735 0.52231
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force_rgl> df(natom) 1.26474 4.19839 0.78963
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505.0000 -128.81363 -125.71456 3.09907 1.81756 -125.45416 393.22472
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510.0000 -128.08840 -124.97671 3.11169 1.80728 -125.59545 395.99497
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515.0000 -128.04191 -124.76717 3.27474 1.84901 -125.02154 428.91505
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520.0000 -127.61242 -125.10283 2.50959 1.87358 -124.68366 457.87815
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525.0000 -128.03298 -125.69606 2.33692 1.81498 -125.48958 401.33363
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530.0000 -127.83700 -125.07020 2.76679 1.80656 -125.60536 381.32600
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535.0000 -128.26723 -125.29532 2.97191 1.80655 -125.60553 396.91635
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|
540.0000 -128.11452 -125.68261 2.43191 1.81374 -125.50668 396.12151
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|
545.0000 -128.48883 -125.73980 2.74903 1.80382 -125.64301 393.22975
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550.0000 -128.38710 -125.48275 2.90435 1.80122 -125.67888 394.49198
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555.0000 -128.12221 -125.25984 2.86237 1.84306 -125.10336 418.11497
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560.0000 -128.12944 -125.98936 2.14007 1.81005 -125.55732 393.19057
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565.0000 -127.46466 -124.66353 2.80113 1.80606 -125.61227 388.26315
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|
570.0000 -127.24263 -124.55747 2.68516 1.88745 -124.49287 468.92151
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|
575.0000 -128.11391 -125.28655 2.82736 1.85921 -124.88136 440.55985
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|
580.0000 -128.66082 -126.09328 2.56754 1.82855 -125.30297 411.68356
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|
585.0000 -128.67182 -125.96727 2.70455 1.77519 -126.03677 362.51947
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|
590.0000 -128.15057 -125.25842 2.89215 1.80878 -125.57487 391.17439
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|
595.0000 -128.17220 -125.56806 2.60415 1.80786 -125.58747 396.63212
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|
600.0000 -127.90831 -125.25871 2.64959 1.81191 -125.53175 394.10009
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|
605.0000 -128.10022 -125.47268 2.62754 1.84169 -125.12220 425.61628
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|
610.0000 -128.03897 -125.57316 2.46581 1.80029 -125.69157 388.53783
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|
615.0000 -128.32556 -125.80090 2.52466 1.81638 -125.47027 405.22865
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|
620.0000 -128.05867 -125.75212 2.30655 1.79209 -125.80438 380.80392
|
|
625.0000 -128.10161 -125.40243 2.69918 1.79842 -125.71734 386.43166
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|
630.0000 -128.08060 -124.93679 3.14381 1.83872 -125.16311 420.03399
|
|
635.0000 -127.72743 -124.81656 2.91088 1.84849 -125.02879 442.00393
|
|
640.0000 -128.34151 -126.00914 2.33237 1.82881 -125.29933 415.42504
|
|
645.0000 -128.90004 -126.46696 2.43308 1.75771 -126.27713 348.00051
|
|
650.0000 -128.79735 -125.80863 2.98872 1.78371 -125.91955 375.16728
|
|
655.0000 -127.50639 -124.42577 3.08062 1.81511 -125.48772 404.30947
|
|
660.0000 -127.85884 -124.38525 3.47359 1.90919 -124.19397 486.65328
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|
665.0000 -127.18927 -124.01398 3.17529 1.89352 -124.40948 468.18912
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|
670.0000 -127.99652 -125.03706 2.95946 1.89465 -124.39397 473.29954
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|
675.0000 -127.55824 -125.61623 1.94201 1.82804 -125.30995 412.42426
|
|
680.0000 -127.77663 -124.96750 2.80913 1.85705 -124.91097 436.06975
|
|
685.0000 -128.34470 -125.83455 2.51015 1.82236 -125.38806 406.71024
|
|
690.0000 -128.19321 -125.83767 2.35554 1.78800 -125.86059 374.68374
|
|
695.0000 -127.81820 -125.64768 2.17052 1.79694 -125.73768 386.77543
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|
700.0000 -128.35633 -125.10610 3.25023 1.80970 -125.56218 396.32902
|
|
705.0000 -127.42111 -124.49595 2.92515 1.88598 -124.51320 468.02127
|
|
710.0000 -127.68380 -125.84395 1.83984 1.82520 -125.34905 409.96414
|
|
715.0000 -128.00121 -125.00955 2.99165 1.80869 -125.57612 393.24459
|
|
720.0000 -128.58607 -126.07830 2.50777 1.82588 -125.33974 406.65051
|
|
725.0000 -128.55116 -126.40172 2.14944 1.76065 -126.23672 348.77628
|
|
730.0000 -128.79025 -126.22341 2.56685 1.75449 -126.32140 344.76832
|
|
735.0000 -128.52394 -125.75953 2.76441 1.77708 -126.01083 367.79411
|
|
740.0000 -128.08640 -125.03706 3.04935 1.82932 -125.29242 415.36898
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|
745.0000 -127.82510 -125.44577 2.37933 1.83396 -125.22849 407.94245
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|
750.0000 -128.48993 -126.05763 2.43230 1.80821 -125.58266 400.15820
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|
MELTING PROCESS: loop number 4 T-loop= 434.00000000000000
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main_MD> interactions number 4 at Temperature= 434.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.70269 -2.38682 -2.23276
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|
force_rgl> df(natom) -1.57498 -0.94973 -0.78984
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|
755.0000 -127.82682 -124.89170 2.93513 1.81038 -125.55281 403.95749
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|
760.0000 -128.07416 -125.14953 2.92463 1.83312 -125.24012 420.07419
|
|
765.0000 -127.82304 -124.52358 3.29946 1.87389 -124.67944 455.70491
|
|
770.0000 -127.97998 -125.45088 2.52909 1.83745 -125.18061 425.37014
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|
775.0000 -127.54879 -124.10915 3.43963 1.85803 -124.89752 452.75036
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|
780.0000 -127.66701 -124.81798 2.84903 1.86854 -124.75301 459.67025
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|
785.0000 -128.59423 -125.76123 2.83301 1.84559 -125.06865 439.16622
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|
790.0000 -128.27763 -125.30761 2.97002 1.79617 -125.74828 383.92558
|
|
795.0000 -127.90421 -125.84162 2.06260 1.80516 -125.62466 389.90896
|
|
800.0000 -128.71489 -126.05037 2.66452 1.80791 -125.58680 391.63589
|
|
805.0000 -127.49661 -124.12965 3.36696 1.84727 -125.04554 432.59338
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|
810.0000 -127.68827 -124.55835 3.12992 1.90756 -124.21641 483.51461
|
|
815.0000 -128.76685 -126.23199 2.53486 1.82201 -125.39294 410.01961
|
|
820.0000 -127.75884 -124.94107 2.81777 1.83210 -125.25408 411.45931
|
|
825.0000 -127.54137 -124.59697 2.94439 1.84855 -125.02795 434.79572
|
|
830.0000 -127.55872 -124.54699 3.01173 1.86241 -124.83729 444.85190
|
|
835.0000 -127.57669 -125.28837 2.28832 1.87620 -124.64760 454.49677
|
|
840.0000 -127.47478 -124.84749 2.62729 1.84372 -125.09432 426.46385
|
|
845.0000 -128.61022 -125.67853 2.93169 1.82028 -125.41673 414.78520
|
|
850.0000 -128.32008 -125.51620 2.80387 1.80963 -125.56320 400.30016
|
|
855.0000 -127.97491 -125.56995 2.40496 1.80878 -125.57486 400.19374
|
|
860.0000 -127.82946 -124.67246 3.15700 1.85018 -125.00546 432.87305
|
|
865.0000 -127.70354 -124.98746 2.71608 1.88012 -124.59372 458.65039
|
|
870.0000 -127.56763 -124.29899 3.26863 1.87452 -124.67077 454.30194
|
|
875.0000 -127.39332 -124.42249 2.97084 1.90269 -124.28337 471.67548
|
|
880.0000 -127.18566 -123.97331 3.21235 1.89601 -124.37515 465.82658
|
|
885.0000 -127.45625 -124.74180 2.71444 1.89991 -124.32160 468.31257
|
|
890.0000 -127.47120 -124.29036 3.18085 1.88305 -124.55345 461.29780
|
|
895.0000 -127.86492 -125.24374 2.62118 1.86335 -124.82433 446.30094
|
|
900.0000 -128.24737 -125.36723 2.88013 1.83001 -125.28289 405.54591
|
|
905.0000 -127.59979 -124.58753 3.01226 1.83968 -125.14989 428.12565
|
|
910.0000 -128.44028 -125.58590 2.85438 1.86923 -124.74346 439.61020
|
|
915.0000 -128.09737 -125.64688 2.45049 1.83042 -125.27723 413.90996
|
|
920.0000 -127.65063 -125.61055 2.04008 1.80366 -125.64527 386.20302
|
|
925.0000 -127.31205 -124.65879 2.65326 1.85354 -124.95934 440.46518
|
|
930.0000 -128.55008 -125.00477 3.54530 1.86752 -124.76697 453.20723
|
|
935.0000 -128.00421 -125.05488 2.94933 1.85276 -124.97007 432.50717
|
|
940.0000 -127.63694 -124.71581 2.92113 1.86585 -124.79002 442.96834
|
|
945.0000 -127.62860 -124.12757 3.50103 1.90100 -124.30655 468.41861
|
|
950.0000 -127.37138 -123.99804 3.37334 1.95031 -123.62843 524.10207
|
|
955.0000 -127.54515 -124.72602 2.81913 1.88970 -124.46201 462.96834
|
|
960.0000 -127.32289 -124.87443 2.44846 1.86827 -124.75675 447.33539
|
|
965.0000 -127.75383 -124.82785 2.92597 1.86836 -124.75545 448.70647
|
|
970.0000 -127.78663 -125.05110 2.73553 1.85783 -124.90028 439.71198
|
|
975.0000 -127.56809 -124.39392 3.17417 1.86236 -124.83794 445.19638
|
|
980.0000 -127.54450 -124.63914 2.90536 1.87174 -124.70902 449.34417
|
|
985.0000 -128.10395 -125.07908 3.02487 1.87535 -124.65933 454.22104
|
|
990.0000 -128.11849 -124.73145 3.38703 1.87485 -124.66617 454.18760
|
|
995.0000 -127.29406 -124.70894 2.58512 1.85864 -124.88908 443.80517
|
|
1000.0000 -127.51096 -124.36425 3.14671 1.86075 -124.86017 448.25434
|
|
MELTING PROCESS: loop number 5 T-loop= 459.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 459.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.43742 6.04470 0.50378
|
|
force_rgl> df(natom) 0.74377 0.38507 -1.25597
|
|
1005.0000 -128.13709 -125.40415 2.73293 1.86317 -124.82687 442.46641
|
|
1010.0000 -127.83931 -125.17688 2.66243 1.81710 -125.46047 397.43246
|
|
1015.0000 -128.36325 -125.53592 2.82733 1.81653 -125.46831 397.01734
|
|
1020.0000 -128.09106 -125.57129 2.51977 1.82289 -125.38085 406.41257
|
|
1025.0000 -128.02439 -124.60921 3.41518 1.84548 -125.07009 428.45269
|
|
1030.0000 -127.11905 -124.26736 2.85169 1.88853 -124.47809 470.57346
|
|
1035.0000 -127.40056 -124.35767 3.04289 1.90778 -124.21339 476.25271
|
|
1040.0000 -127.42467 -124.42289 3.00177 1.88804 -124.48478 449.09873
|
|
1045.0000 -127.38682 -124.46119 2.92564 1.88246 -124.56160 470.50420
|
|
1050.0000 -127.42004 -124.94715 2.47289 1.85638 -124.92021 438.65183
|
|
1055.0000 -127.79568 -124.67107 3.12461 1.87207 -124.70447 457.36041
|
|
1060.0000 -127.13738 -124.55687 2.58052 1.88421 -124.53754 468.66758
|
|
1065.0000 -127.62793 -123.94062 3.68730 1.86927 -124.74299 445.46691
|
|
1070.0000 -126.62372 -123.89572 2.72800 1.94714 -123.67203 494.42507
|
|
1075.0000 -127.18373 -124.24126 2.94247 1.93364 -123.85778 490.35608
|
|
1080.0000 -128.09808 -125.31377 2.78431 1.87132 -124.71472 452.51931
|
|
1085.0000 -127.59938 -124.23065 3.36873 1.86832 -124.75603 453.71565
|
|
1090.0000 -127.04132 -123.93306 3.10826 1.92841 -123.92957 501.06418
|
|
1095.0000 -127.81122 -124.23798 3.57323 1.91843 -124.06683 471.93664
|
|
1100.0000 -127.26538 -124.48429 2.78110 1.91517 -124.11176 491.76246
|
|
1105.0000 -128.28642 -124.91370 3.37272 1.88505 -124.52597 465.33659
|
|
1110.0000 -127.08713 -124.02040 3.06673 1.88331 -124.54986 470.08829
|
|
1115.0000 -127.25845 -124.28135 2.97710 1.90580 -124.24054 463.90764
|
|
1120.0000 -127.24085 -123.93084 3.31001 1.88476 -124.52994 465.24217
|
|
1125.0000 -127.08260 -123.92331 3.15929 1.94790 -123.66158 519.37087
|
|
1130.0000 -127.69469 -125.06725 2.62744 1.89630 -124.37124 481.81756
|
|
1135.0000 -127.64268 -124.11090 3.53178 1.90347 -124.27269 477.53054
|
|
1140.0000 -127.57024 -125.10102 2.46922 1.87560 -124.65592 459.96592
|
|
1145.0000 -127.38491 -124.78877 2.59614 1.83605 -125.19979 422.45906
|
|
1150.0000 -127.80892 -124.98531 2.82361 1.86705 -124.77353 440.33918
|
|
1155.0000 -128.47133 -125.39099 3.08035 1.84982 -125.01043 424.36718
|
|
1160.0000 -128.04126 -124.81566 3.22559 1.86199 -124.84307 441.34573
|
|
1165.0000 -127.77062 -124.91145 2.85917 1.84210 -125.11657 429.72353
|
|
1170.0000 -126.81351 -123.68614 3.12737 1.89207 -124.42939 473.80013
|
|
1175.0000 -126.82547 -124.00690 2.81857 1.91609 -124.09912 486.50228
|
|
1180.0000 -127.43367 -124.42961 3.00405 1.92037 -124.04018 475.97685
|
|
1185.0000 -127.79388 -124.19621 3.59767 1.91518 -124.11163 494.30726
|
|
1190.0000 -127.35672 -124.67151 2.68521 1.87926 -124.60557 457.98584
|
|
1195.0000 -127.68334 -124.38998 3.29335 1.85821 -124.89505 440.85297
|
|
1200.0000 -127.56008 -124.47414 3.08594 1.89445 -124.39668 456.06257
|
|
1205.0000 -127.55089 -124.67769 2.87320 1.88141 -124.57597 440.12463
|
|
1210.0000 -127.38591 -124.71249 2.67341 1.89115 -124.44207 441.54261
|
|
1215.0000 -128.29951 -125.23250 3.06702 1.85334 -124.96201 426.09763
|
|
1220.0000 -128.01789 -124.55156 3.46632 1.84635 -125.05816 425.06466
|
|
1225.0000 -127.98457 -124.99515 2.98942 1.85939 -124.87885 440.27725
|
|
1230.0000 -127.54982 -124.09771 3.45211 1.88801 -124.48519 463.50638
|
|
1235.0000 -127.60347 -124.26556 3.33791 1.88621 -124.51002 465.80097
|
|
1240.0000 -127.23245 -124.37175 2.86070 1.87263 -124.69673 450.46365
|
|
1245.0000 -127.87535 -125.09044 2.78491 1.86885 -124.74870 449.23474
|
|
1250.0000 -128.08246 -124.94734 3.13512 1.86760 -124.76590 439.94575
|
|
MELTING PROCESS: loop number 6 T-loop= 484.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 484.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.92061 1.27959 -3.01800
|
|
force_rgl> df(natom) -0.75518 1.33924 0.86592
|
|
1255.0000 -128.34945 -125.37378 2.97567 1.83330 -125.23765 421.85508
|
|
1260.0000 -127.94612 -125.46640 2.47973 1.82617 -125.33568 406.06502
|
|
1265.0000 -127.52562 -124.91551 2.61012 1.83822 -125.16999 407.44418
|
|
1270.0000 -127.81267 -124.39423 3.41844 1.89311 -124.41503 461.76081
|
|
1275.0000 -127.44713 -124.40547 3.04167 1.90444 -124.25929 479.00491
|
|
1280.0000 -127.13524 -124.12505 3.01019 1.91732 -124.08210 483.74495
|
|
1285.0000 -127.29650 -124.24350 3.05300 1.92793 -123.93619 473.46389
|
|
1290.0000 -126.68965 -123.38114 3.30851 1.93475 -123.84251 495.20231
|
|
1295.0000 -127.46915 -124.78226 2.68689 1.92222 -124.01482 502.80123
|
|
1300.0000 -127.33375 -124.28798 3.04577 1.89441 -124.39715 470.01802
|
|
1305.0000 -127.88476 -124.92162 2.96314 1.84480 -125.07953 428.76675
|
|
1310.0000 -127.92828 -124.59639 3.33190 1.84230 -125.11381 424.56465
|
|
1315.0000 -127.55767 -124.12786 3.42980 1.92586 -123.96464 488.29866
|
|
1320.0000 -126.45970 -123.41782 3.04188 1.92903 -123.92107 504.32341
|
|
1325.0000 -127.01730 -123.36522 3.65207 1.96919 -123.36880 501.29662
|
|
1330.0000 -127.13498 -124.04009 3.09489 1.91572 -124.10421 492.38923
|
|
1335.0000 -127.50780 -123.67249 3.83531 1.92181 -124.02036 503.29521
|
|
1340.0000 -126.98911 -123.19579 3.79332 1.95974 -123.49881 525.96619
|
|
1345.0000 -127.83280 -124.07770 3.75510 1.95282 -123.59391 530.47061
|
|
1350.0000 -127.11833 -124.80073 2.31760 1.90700 -124.22413 481.47607
|
|
1355.0000 -127.82976 -124.81834 3.01141 1.89100 -124.44409 470.46734
|
|
1360.0000 -127.59966 -125.12029 2.47937 1.84955 -125.01412 438.08157
|
|
1365.0000 -127.75623 -125.32968 2.42655 1.85059 -124.99989 437.68305
|
|
1370.0000 -128.18141 -124.69223 3.48918 1.83469 -125.21850 417.83006
|
|
1375.0000 -127.74936 -124.20801 3.54136 1.87835 -124.61808 460.84972
|
|
1380.0000 -127.46923 -124.18636 3.28287 1.88310 -124.55277 459.10455
|
|
1385.0000 -127.49209 -124.57928 2.91281 1.85260 -124.97223 434.98969
|
|
1390.0000 -127.44873 -124.46555 2.98318 1.87818 -124.62044 458.22723
|
|
1395.0000 -127.25313 -123.94725 3.30588 1.91566 -124.10494 487.73528
|
|
1400.0000 -127.40630 -123.94830 3.45800 1.92533 -123.97199 499.49949
|
|
1405.0000 -127.32815 -124.21305 3.11510 1.89884 -124.33631 484.78695
|
|
1410.0000 -127.64543 -124.18374 3.46169 1.90746 -124.21774 491.69967
|
|
1415.0000 -127.08319 -123.63259 3.45060 1.94827 -123.65648 526.14423
|
|
1420.0000 -127.55671 -124.38930 3.16742 1.92018 -124.04283 493.58095
|
|
1425.0000 -127.06143 -124.48836 2.57307 1.88860 -124.47709 467.10948
|
|
1430.0000 -127.57450 -123.89150 3.68301 1.91098 -124.16933 495.47142
|
|
1435.0000 -127.36319 -124.43526 2.92793 1.92211 -124.01621 496.24653
|
|
1440.0000 -127.93007 -124.71322 3.21685 1.88456 -124.53271 463.25840
|
|
1445.0000 -127.56381 -124.80634 2.75747 1.85964 -124.87545 443.42259
|
|
1450.0000 -126.82337 -124.15877 2.66460 1.89493 -124.39001 442.70392
|
|
1455.0000 -127.54908 -124.74163 2.80745 1.90622 -124.23481 478.74845
|
|
1460.0000 -128.15732 -125.56356 2.59376 1.82712 -125.32259 411.19391
|
|
1465.0000 -127.81726 -125.17533 2.64193 1.83168 -125.25987 414.92756
|
|
1470.0000 -127.49186 -124.05425 3.43762 1.84150 -125.12488 427.25901
|
|
1475.0000 -127.53375 -124.23823 3.29551 1.89635 -124.37058 483.50737
|
|
1480.0000 -127.72591 -124.80888 2.91703 1.86491 -124.80298 438.15656
|
|
1485.0000 -127.32351 -124.30171 3.02180 1.86122 -124.85372 441.82245
|
|
1490.0000 -127.32076 -124.18759 3.13317 1.92527 -123.97287 503.03420
|
|
1495.0000 -127.97819 -124.74751 3.23068 1.90583 -124.24022 467.25574
|
|
1500.0000 -127.78625 -124.71705 3.06920 1.86426 -124.81186 448.87947
|
|
MELTING PROCESS: loop number 7 T-loop= 509.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 509.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.51620 -2.17369 -2.10981
|
|
force_rgl> df(natom) 1.03129 -4.66749 1.48930
|
|
1505.0000 -127.19976 -123.69605 3.50371 1.90825 -124.20689 476.61346
|
|
1510.0000 -127.11229 -124.26696 2.84533 1.90859 -124.20220 457.66636
|
|
1515.0000 -128.12371 -124.71493 3.40878 1.89810 -124.34641 455.42698
|
|
1520.0000 -127.66884 -124.71987 2.94897 1.87023 -124.72980 451.45553
|
|
1525.0000 -126.61844 -123.18614 3.43229 1.95600 -123.55020 526.15955
|
|
1530.0000 -126.76884 -124.01073 2.75811 1.96900 -123.37139 535.79001
|
|
1535.0000 -126.92206 -123.13738 3.78468 1.95374 -123.58124 526.97253
|
|
1540.0000 -127.26123 -123.63287 3.62835 1.96226 -123.46413 534.23057
|
|
1545.0000 -127.20034 -123.16684 4.03350 1.96830 -123.38108 534.83755
|
|
1550.0000 -127.66484 -124.17000 3.49483 1.94130 -123.75234 524.59477
|
|
1555.0000 -127.12380 -124.52535 2.59845 1.90637 -124.23275 485.82376
|
|
1560.0000 -127.14352 -124.43213 2.71139 1.90055 -124.31278 476.05248
|
|
1565.0000 -127.45655 -123.83035 3.62620 1.90827 -124.20667 455.96199
|
|
1570.0000 -127.05212 -123.43379 3.61834 1.94331 -123.72475 515.21991
|
|
1575.0000 -127.43811 -124.39792 3.04019 1.93019 -123.90519 495.38385
|
|
1580.0000 -127.35285 -124.70932 2.64353 1.89688 -124.36324 477.75310
|
|
1585.0000 -127.04767 -124.21179 2.83588 1.91198 -124.15556 489.11020
|
|
1590.0000 -126.70624 -123.60339 3.10285 1.92582 -123.96529 499.92612
|
|
1595.0000 -127.08868 -123.45035 3.63833 1.95466 -123.56860 520.59667
|
|
1600.0000 -125.98921 -122.46664 3.52257 1.98535 -123.14652 535.58216
|
|
1605.0000 -126.79014 -123.44105 3.34909 2.00283 -122.90617 536.95199
|
|
1610.0000 -127.51973 -124.43653 3.08320 1.92649 -123.95598 473.38790
|
|
1615.0000 -127.10832 -123.70561 3.40271 1.88940 -124.46607 458.47516
|
|
1620.0000 -127.28014 -123.72160 3.55854 1.94857 -123.65235 509.13984
|
|
1625.0000 -127.02533 -122.95803 4.06730 1.96815 -123.38306 512.22075
|
|
1630.0000 -126.49916 -122.47151 4.02765 2.03156 -122.51112 555.22335
|
|
1635.0000 -126.30447 -123.20236 3.10211 2.00902 -122.82103 532.87311
|
|
1640.0000 -126.32614 -122.84246 3.48369 1.96897 -123.37187 498.81392
|
|
1645.0000 -126.37253 -122.49366 3.87887 1.99249 -123.04836 496.20232
|
|
1650.0000 -125.74955 -122.89499 2.85456 2.03382 -122.48002 547.13807
|
|
1655.0000 -125.54251 -121.56044 3.98207 2.03917 -122.40636 532.67021
|
|
1660.0000 -125.98828 -122.75471 3.23357 2.03673 -122.43996 533.22438
|
|
1665.0000 -126.82073 -123.66954 3.15120 1.98456 -123.15748 493.16025
|
|
1670.0000 -126.64226 -123.58097 3.06129 1.96223 -123.46451 468.75363
|
|
1675.0000 -126.51007 -123.52401 2.98606 1.98675 -123.12726 493.07843
|
|
1680.0000 -126.19888 -123.02433 3.17455 1.98088 -123.20808 482.14998
|
|
1685.0000 -125.89688 -122.73757 3.15932 2.00378 -122.89314 490.96347
|
|
1690.0000 -126.70384 -123.00874 3.69511 2.00151 -122.92433 487.72046
|
|
1695.0000 -125.84568 -122.29401 3.55167 2.02928 -122.54236 523.11252
|
|
1700.0000 -125.23447 -122.84122 2.39325 2.01423 -122.74935 500.68629
|
|
1705.0000 -125.65607 -122.91199 2.74409 2.02065 -122.66106 511.82339
|
|
1710.0000 -125.41993 -122.04047 3.37946 2.07025 -121.97899 544.03970
|
|
1715.0000 -126.61687 -123.11497 3.50190 1.99685 -122.98840 514.16025
|
|
1720.0000 -125.96224 -122.46597 3.49627 2.02058 -122.66201 529.85974
|
|
1725.0000 -126.19160 -123.20555 2.98604 1.99421 -123.02476 489.65402
|
|
1730.0000 -125.65259 -122.64836 3.00423 2.00282 -122.90634 489.39779
|
|
1735.0000 -125.61630 -122.48540 3.13089 2.03248 -122.49837 501.20183
|
|
1740.0000 -126.08202 -122.84600 3.23602 2.00517 -122.87402 495.70882
|
|
1745.0000 -126.54090 -123.61463 2.92627 1.97955 -123.22640 492.63236
|
|
1750.0000 -127.07206 -123.94478 3.12729 1.94153 -123.74921 463.05169
|
|
MELTING PROCESS: loop number 8 T-loop= 534.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 534.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.09380 -0.02395 -0.42247
|
|
force_rgl> df(natom) 0.12667 2.66968 0.45182
|
|
1755.0000 -125.31667 -121.29488 4.02179 2.00791 -122.83627 528.96309
|
|
1760.0000 -125.51710 -121.39122 4.12588 2.11781 -121.32490 614.55319
|
|
1765.0000 -125.48761 -121.82824 3.65937 2.08342 -121.79791 565.88596
|
|
1770.0000 -126.27732 -122.37176 3.90556 2.06773 -122.01361 554.26410
|
|
1775.0000 -125.98338 -121.74502 4.23836 2.07926 -121.85515 566.56894
|
|
1780.0000 -125.94735 -121.92185 4.02550 2.05104 -122.24317 547.61171
|
|
1785.0000 -126.12881 -122.31607 3.81274 2.04610 -122.31113 548.47552
|
|
1790.0000 -126.06546 -122.67466 3.39081 2.05464 -122.19362 538.05324
|
|
1795.0000 -126.74313 -123.36850 3.37463 1.99018 -123.08020 494.85789
|
|
1800.0000 -126.33301 -122.56666 3.76635 1.98681 -123.12644 520.40313
|
|
1805.0000 -126.73911 -123.43781 3.30130 1.95845 -123.51653 480.03908
|
|
1810.0000 -125.84178 -122.34983 3.49194 2.03624 -122.44665 543.46389
|
|
1815.0000 -126.45707 -122.53295 3.92412 2.03007 -122.53153 554.88617
|
|
1820.0000 -126.35226 -122.18862 4.16364 2.04868 -122.27563 547.79003
|
|
1825.0000 -125.85466 -121.65967 4.19499 2.08415 -121.78783 578.23958
|
|
1830.0000 -125.41979 -122.42640 2.99339 2.09310 -121.66475 572.62173
|
|
1835.0000 -125.96874 -122.36193 3.60682 2.08484 -121.77839 560.10952
|
|
1840.0000 -125.97091 -123.06933 2.90158 2.01375 -122.75594 527.56882
|
|
1845.0000 -125.44767 -122.00467 3.44300 2.02736 -122.56879 534.47248
|
|
1850.0000 -125.33418 -121.78793 3.54624 2.07535 -121.90878 554.88474
|
|
1855.0000 -125.78642 -121.60953 4.17689 2.06225 -122.08895 532.75776
|
|
1860.0000 -126.09380 -122.75541 3.33840 2.06467 -122.05578 540.36290
|
|
1865.0000 -126.12019 -122.21911 3.90108 2.04307 -122.35272 543.69113
|
|
1870.0000 -125.70172 -122.65066 3.05105 2.02314 -122.62681 498.56680
|
|
1875.0000 -125.69991 -122.35047 3.34944 2.04126 -122.37765 525.59246
|
|
1880.0000 -126.20251 -123.13399 3.06852 2.00392 -122.89125 494.61049
|
|
1885.0000 -127.28055 -123.65296 3.62759 1.97757 -123.25360 482.60185
|
|
1890.0000 -126.07820 -123.06339 3.01481 1.95123 -123.61580 467.56129
|
|
1895.0000 -126.59486 -123.22050 3.37436 1.96894 -123.37219 470.43952
|
|
1900.0000 -126.04100 -122.39990 3.64109 2.02269 -122.63308 523.31991
|
|
1905.0000 -125.76757 -121.84803 3.91954 2.05600 -122.17493 568.24761
|
|
1910.0000 -126.21234 -122.33479 3.87755 2.04499 -122.32633 543.14106
|
|
1915.0000 -125.36106 -121.46207 3.89899 2.07280 -121.94395 569.39587
|
|
1920.0000 -126.25785 -123.02885 3.22900 2.03144 -122.51269 523.80617
|
|
1925.0000 -125.25366 -122.18561 3.06805 2.00271 -122.90785 479.78050
|
|
1930.0000 -124.56069 -121.04475 3.51593 2.10984 -121.43455 573.04833
|
|
1935.0000 -125.26342 -121.79917 3.46425 2.13951 -121.02645 613.12759
|
|
1940.0000 -125.45097 -121.39401 4.05696 2.09501 -121.63848 569.48671
|
|
1945.0000 -125.81988 -121.47333 4.34655 2.13516 -121.08634 625.83195
|
|
1950.0000 -126.68741 -123.35976 3.32766 2.04075 -122.38470 520.81951
|
|
1955.0000 -124.83270 -120.36927 4.46344 2.06285 -122.08070 543.44618
|
|
1960.0000 -125.39334 -121.96262 3.43072 2.10768 -121.46426 583.47864
|
|
1965.0000 -125.10445 -122.20830 2.89614 2.09060 -121.69906 581.22608
|
|
1970.0000 -125.90592 -122.66250 3.24342 2.03034 -122.52782 515.21533
|
|
1975.0000 -125.68609 -122.55977 3.12632 2.03117 -122.51645 523.24745
|
|
1980.0000 -126.74587 -122.63475 4.11112 2.02714 -122.57180 542.66486
|
|
1985.0000 -126.34509 -122.38830 3.95680 2.04045 -122.38884 571.47161
|
|
1990.0000 -126.06608 -121.90372 4.16237 2.04104 -122.38066 556.00385
|
|
1995.0000 -126.08932 -122.22542 3.86390 2.03303 -122.49088 555.24829
|
|
2000.0000 -126.42886 -122.79437 3.63449 2.02239 -122.63712 548.45532
|
|
MELTING PROCESS: loop number 9 T-loop= 559.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 559.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.61248 1.20173 -2.61564
|
|
force_rgl> df(natom) -2.16119 -0.09003 -0.38958
|
|
2005.0000 -125.44555 -122.00944 3.43612 2.02450 -122.60818 516.46290
|
|
2010.0000 -125.64821 -122.20788 3.44033 2.07390 -121.92883 533.44399
|
|
2015.0000 -126.22529 -122.55122 3.67407 2.00292 -122.90493 470.82310
|
|
2020.0000 -124.93203 -121.78164 3.15038 2.08836 -121.72991 546.50547
|
|
2025.0000 -125.38819 -121.62745 3.76074 2.06787 -122.01171 548.22161
|
|
2030.0000 -124.99257 -121.37145 3.62112 2.07908 -121.85756 561.15735
|
|
2035.0000 -126.41304 -121.99891 4.41413 2.04275 -122.35722 537.95865
|
|
2040.0000 -126.04519 -122.73319 3.31200 2.04573 -122.31616 535.72078
|
|
2045.0000 -126.34651 -122.95359 3.39292 2.02382 -122.61753 529.12606
|
|
2050.0000 -125.98092 -121.92427 4.05665 2.02407 -122.61402 532.42682
|
|
2055.0000 -126.63652 -122.66063 3.97589 2.04280 -122.35652 568.86297
|
|
2060.0000 -125.78308 -122.42417 3.35891 2.01675 -122.71468 538.40683
|
|
2065.0000 -126.35558 -122.91836 3.43722 2.01399 -122.75274 541.38358
|
|
2070.0000 -125.96610 -122.29111 3.67499 2.00040 -122.93957 494.78642
|
|
2075.0000 -126.14351 -122.31694 3.82657 2.02936 -122.54139 536.81502
|
|
2080.0000 -126.17255 -123.07896 3.09359 2.00263 -122.90898 504.44864
|
|
2085.0000 -126.56031 -122.48137 4.07894 2.00845 -122.82891 513.37093
|
|
2090.0000 -126.09676 -121.95923 4.13753 2.04953 -122.26389 566.19717
|
|
2095.0000 -125.45128 -121.58568 3.86560 2.09149 -121.68684 599.30771
|
|
2100.0000 -125.66966 -121.88279 3.78687 2.07169 -121.95924 580.58144
|
|
2105.0000 -126.12702 -122.48331 3.64370 2.06323 -122.07552 574.26199
|
|
2110.0000 -125.94156 -122.68139 3.26017 2.03524 -122.46046 534.22787
|
|
2115.0000 -126.47251 -123.00744 3.46507 2.03574 -122.45365 516.25857
|
|
2120.0000 -125.50631 -121.88511 3.62120 2.04318 -122.35122 538.82163
|
|
2125.0000 -125.13352 -121.42668 3.70684 2.12742 -121.19270 588.11154
|
|
2130.0000 -124.69587 -121.21395 3.48192 2.11997 -121.29524 572.75349
|
|
2135.0000 -125.51902 -122.13039 3.38864 2.07594 -121.90068 542.59271
|
|
2140.0000 -125.67043 -122.17050 3.49993 2.06544 -122.04520 550.86178
|
|
2145.0000 -126.17421 -122.45602 3.71818 2.03440 -122.47199 525.67440
|
|
2150.0000 -126.28467 -122.90393 3.38074 1.99113 -123.06706 471.18439
|
|
2155.0000 -125.44478 -121.75883 3.68595 2.05331 -122.21197 549.63231
|
|
2160.0000 -125.72345 -121.64140 4.08205 2.09415 -121.65028 609.44180
|
|
2165.0000 -126.23613 -122.12456 4.11158 2.08406 -121.78906 611.39706
|
|
2170.0000 -125.78812 -121.77381 4.01431 2.07357 -121.93336 568.93267
|
|
2175.0000 -125.31102 -122.01574 3.29528 2.08160 -121.82288 563.72355
|
|
2180.0000 -126.36598 -122.06941 4.29658 2.05791 -122.14866 530.77440
|
|
2185.0000 -125.18167 -121.28072 3.90095 2.10286 -121.53057 571.95013
|
|
2190.0000 -125.65834 -121.61574 4.04260 2.10707 -121.47259 600.85526
|
|
2195.0000 -125.54131 -121.42001 4.12130 2.11653 -121.34256 605.97903
|
|
2200.0000 -126.03966 -121.33810 4.70156 2.09896 -121.58412 578.52277
|
|
2205.0000 -124.29752 -120.74077 3.55675 2.15036 -120.87734 605.31015
|
|
2210.0000 -125.07872 -121.31551 3.76321 2.15172 -120.85864 598.23003
|
|
2215.0000 -125.73693 -122.66605 3.07087 2.07514 -121.91173 568.93740
|
|
2220.0000 -125.73820 -122.38619 3.35201 2.03118 -122.51630 516.08183
|
|
2225.0000 -125.76111 -122.60876 3.15236 2.02878 -122.54935 523.91833
|
|
2230.0000 -125.41547 -121.85122 3.56426 2.02492 -122.60242 512.01339
|
|
2235.0000 -124.56372 -121.14770 3.41602 2.10986 -121.43421 586.66661
|
|
2240.0000 -125.52582 -120.95143 4.57438 2.11877 -121.31167 602.96351
|
|
2245.0000 -124.91325 -120.68958 4.22367 2.14408 -120.96362 602.66166
|
|
2250.0000 -125.70507 -120.69924 5.00583 2.18864 -120.35090 663.28615
|
|
MELTING PROCESS: loop number 10 T-loop= 584.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 584.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.58624 0.59749 -0.33725
|
|
force_rgl> df(natom) -2.86864 -2.42468 2.39789
|
|
2255.0000 -125.19187 -121.37495 3.81692 2.14524 -120.94772 621.49039
|
|
2260.0000 -124.54884 -120.30865 4.24019 2.15326 -120.83745 616.55641
|
|
2265.0000 -124.11755 -120.39975 3.71781 2.18104 -120.45539 641.68495
|
|
2270.0000 -124.77621 -120.60434 4.17187 2.16490 -120.67728 628.43823
|
|
2275.0000 -125.60487 -121.01892 4.58595 2.14971 -120.88620 607.71379
|
|
2280.0000 -125.79662 -121.18435 4.61227 2.13791 -121.04843 615.99967
|
|
2285.0000 -125.87436 -122.50975 3.36461 2.05717 -122.15882 557.59939
|
|
2290.0000 -126.11173 -122.38281 3.72891 2.02906 -122.54541 514.43129
|
|
2295.0000 -126.22801 -121.39473 4.83328 2.05384 -122.20460 545.00820
|
|
2300.0000 -125.51583 -122.07719 3.43864 2.08171 -121.82140 559.18396
|
|
2305.0000 -124.92736 -121.18230 3.74506 2.09199 -121.68005 588.14492
|
|
2310.0000 -125.96094 -121.67251 4.28843 2.11172 -121.40871 596.61353
|
|
2315.0000 -125.76344 -121.42711 4.33633 2.10415 -121.51280 609.66580
|
|
2320.0000 -125.49248 -121.66372 3.82876 2.10595 -121.48798 587.29579
|
|
2325.0000 -126.64758 -123.23466 3.41293 2.05910 -122.13227 564.21122
|
|
2330.0000 -125.45310 -122.51153 2.94157 2.03997 -122.39538 527.79254
|
|
2335.0000 -125.21515 -121.33564 3.87951 2.05314 -122.21430 542.48476
|
|
2340.0000 -125.58958 -121.83654 3.75303 2.12443 -121.23387 620.47998
|
|
2345.0000 -125.24620 -120.88168 4.36452 2.12099 -121.28113 590.30058
|
|
2350.0000 -125.85734 -121.38754 4.46980 2.13839 -121.04195 627.36131
|
|
2355.0000 -124.96766 -121.22512 3.74254 2.10099 -121.55621 607.06322
|
|
2360.0000 -125.30345 -121.26855 4.03490 2.11937 -121.30342 578.26868
|
|
2365.0000 -125.86279 -121.79976 4.06303 2.09595 -121.62552 582.51990
|
|
2370.0000 -125.52868 -121.05610 4.47258 2.12727 -121.19479 598.24320
|
|
2375.0000 -125.99879 -121.73864 4.26015 2.09527 -121.63494 564.77198
|
|
2380.0000 -125.06966 -120.60244 4.46722 2.11819 -121.31969 597.59096
|
|
2385.0000 -124.73577 -121.02920 3.70657 2.11058 -121.42429 598.53811
|
|
2390.0000 -124.87363 -120.77638 4.09726 2.15452 -120.82013 620.57269
|
|
2395.0000 -126.51758 -121.55207 4.96551 2.10068 -121.56055 580.94339
|
|
2400.0000 -126.25561 -122.11057 4.14504 2.08926 -121.71762 599.23443
|
|
2405.0000 -126.05997 -123.02090 3.03907 2.03010 -122.53116 529.84141
|
|
2410.0000 -125.61373 -121.11920 4.49452 2.04863 -122.27631 546.08385
|
|
2415.0000 -126.01378 -122.20863 3.80514 2.08630 -121.75830 585.28984
|
|
2420.0000 -124.74414 -121.66056 3.08358 2.05229 -122.22599 522.76481
|
|
2425.0000 -124.44368 -120.12043 4.32325 2.13330 -121.11187 559.06920
|
|
2430.0000 -123.33115 -119.68140 3.64975 2.23471 -119.71731 660.21435
|
|
2435.0000 -124.90450 -120.93518 3.96933 2.19076 -120.32168 633.52188
|
|
2440.0000 -124.71568 -120.41021 4.30547 2.14794 -120.91060 612.59405
|
|
2445.0000 -124.77452 -121.09625 3.67827 2.17614 -120.52271 630.86015
|
|
2450.0000 -125.27506 -120.78890 4.48616 2.12308 -121.25239 616.26128
|
|
2455.0000 -123.89139 -120.40636 3.48504 2.16137 -120.72592 621.87632
|
|
2460.0000 -123.77042 -120.15654 3.61387 2.21717 -119.95845 655.83418
|
|
2465.0000 -125.87932 -121.72494 4.15438 2.12749 -121.19176 596.59887
|
|
2470.0000 -125.62552 -121.83603 3.78949 2.06079 -122.10915 540.84897
|
|
2475.0000 -124.75225 -120.98873 3.76351 2.13746 -121.05467 572.76568
|
|
2480.0000 -125.20068 -121.28905 3.91164 2.12550 -121.21922 587.16798
|
|
2485.0000 -125.31110 -121.92075 3.39035 2.08348 -121.79710 566.16089
|
|
2490.0000 -124.22024 -120.47638 3.74386 2.09915 -121.58161 570.83576
|
|
2495.0000 -124.36761 -120.88699 3.48061 2.16570 -120.66632 619.39002
|
|
2500.0000 -125.43554 -121.89851 3.53704 2.13775 -121.05076 603.31275
|
|
MELTING PROCESS: loop number 11 T-loop= 609.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 609.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.29873 1.72721 0.57403
|
|
force_rgl> df(natom) 0.40845 -0.95337 -0.47653
|
|
2505.0000 -126.16228 -122.98426 3.17802 2.03222 -122.50196 527.73768
|
|
2510.0000 -125.46405 -122.16512 3.29893 2.00323 -122.90074 501.73832
|
|
2515.0000 -125.31757 -121.16658 4.15100 2.06418 -122.06251 532.09292
|
|
2520.0000 -124.56915 -119.97531 4.59384 2.18426 -120.41110 619.00631
|
|
2525.0000 -124.84551 -120.60123 4.24429 2.21589 -119.97614 633.58152
|
|
2530.0000 -125.49105 -121.29512 4.19593 2.15271 -120.84495 583.88852
|
|
2535.0000 -124.52327 -120.21209 4.31118 2.17786 -120.49913 608.26264
|
|
2540.0000 -125.47521 -121.32582 4.14939 2.17430 -120.54800 642.95426
|
|
2545.0000 -124.51577 -120.56209 3.95368 2.16313 -120.70172 634.89483
|
|
2550.0000 -126.15842 -122.39495 3.76348 2.07830 -121.86834 567.67140
|
|
2555.0000 -125.12069 -120.81253 4.30816 2.13826 -121.04370 603.73662
|
|
2560.0000 -124.94965 -120.70222 4.24743 2.15613 -120.79791 629.12022
|
|
2565.0000 -124.70460 -119.91410 4.79049 2.16506 -120.67510 618.29609
|
|
2570.0000 -124.42696 -121.22902 3.19793 2.12854 -121.17733 567.78296
|
|
2575.0000 -126.20778 -122.66254 3.54524 2.10195 -121.54298 557.56035
|
|
2580.0000 -126.33563 -122.34281 3.99282 2.04893 -122.27218 561.55706
|
|
2585.0000 -125.98448 -122.11134 3.87314 2.04439 -122.33456 540.07392
|
|
2590.0000 -125.91761 -121.70833 4.20928 2.09993 -121.57087 596.72322
|
|
2595.0000 -125.57698 -121.33057 4.24640 2.08700 -121.74867 576.78299
|
|
2600.0000 -125.97136 -121.30243 4.66893 2.15112 -120.86685 614.06808
|
|
2605.0000 -125.44624 -121.70401 3.74223 2.09173 -121.68362 566.64345
|
|
2610.0000 -125.58548 -121.33813 4.24735 2.09159 -121.68554 560.97745
|
|
2615.0000 -124.66380 -119.80176 4.86205 2.17316 -120.56372 619.66657
|
|
2620.0000 -125.43847 -121.15827 4.28019 2.19986 -120.19654 646.75234
|
|
2625.0000 -125.06688 -121.15317 3.91370 2.14549 -120.94422 628.04718
|
|
2630.0000 -124.26696 -119.94655 4.32042 2.16690 -120.64980 636.27928
|
|
2635.0000 -124.68432 -120.20823 4.47610 2.21196 -120.03017 671.80661
|
|
2640.0000 -124.99913 -121.09957 3.89955 2.17163 -120.58470 636.41821
|
|
2645.0000 -124.08867 -120.65201 3.43666 2.14442 -120.95900 631.94351
|
|
2650.0000 -124.62704 -119.55629 5.07076 2.22511 -119.84926 651.51987
|
|
2655.0000 -125.28949 -121.28329 4.00620 2.22741 -119.81765 707.11230
|
|
2660.0000 -125.75287 -121.82790 3.92496 2.10276 -121.53186 580.76564
|
|
2665.0000 -126.05182 -121.09195 4.95987 2.11517 -121.36120 627.09790
|
|
2670.0000 -125.65375 -122.40608 3.24767 2.06337 -122.07367 571.96345
|
|
2675.0000 -125.73157 -121.88848 3.84308 2.06346 -122.07242 576.37579
|
|
2680.0000 -125.39642 -121.40665 3.98977 2.13559 -121.08046 604.65030
|
|
2685.0000 -125.40517 -121.78401 3.62115 2.09182 -121.68232 586.88618
|
|
2690.0000 -125.83201 -121.67645 4.15555 2.12444 -121.23371 610.06175
|
|
2695.0000 -124.66273 -121.28591 3.37682 2.11509 -121.36231 590.91995
|
|
2700.0000 -125.20445 -121.00888 4.19557 2.15444 -120.82123 621.05173
|
|
2705.0000 -125.48307 -121.68567 3.79739 2.15688 -120.78757 630.56749
|
|
2710.0000 -124.77140 -119.99001 4.78139 2.15211 -120.85318 647.70614
|
|
2715.0000 -124.80989 -119.43321 5.37667 2.22292 -119.87934 681.19571
|
|
2720.0000 -123.85934 -118.77572 5.08362 2.28531 -119.02141 696.52328
|
|
2725.0000 -124.09582 -119.64728 4.44854 2.22612 -119.83538 662.48669
|
|
2730.0000 -123.84656 -119.69985 4.14671 2.21436 -119.99712 673.79172
|
|
2735.0000 -125.29693 -121.67376 3.62318 2.15973 -120.74838 628.61385
|
|
2740.0000 -124.99282 -121.46455 3.52827 2.11504 -121.36300 608.42910
|
|
2745.0000 -125.18305 -121.48052 3.70252 2.13815 -121.04518 609.46488
|
|
2750.0000 -125.33978 -121.73983 3.59995 2.06624 -122.03413 556.77227
|
|
MELTING PROCESS: loop number 12 T-loop= 634.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 634.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.48481 1.58999 -0.27165
|
|
force_rgl> df(natom) 2.42736 0.17502 0.88538
|
|
2755.0000 -125.32193 -121.90018 3.42175 2.07331 -121.93693 549.61688
|
|
2760.0000 -125.35032 -121.18845 4.16187 2.14439 -120.95940 604.67537
|
|
2765.0000 -124.98302 -121.56611 3.41691 2.12775 -121.18824 594.44890
|
|
2770.0000 -124.97948 -121.24856 3.73092 2.13402 -121.10193 626.61683
|
|
2775.0000 -124.74820 -121.53321 3.21499 2.12920 -121.16824 606.95935
|
|
2780.0000 -124.88583 -120.29822 4.58761 2.13254 -121.12236 617.31269
|
|
2785.0000 -125.54099 -122.57204 2.96895 2.10190 -121.54375 571.70084
|
|
2790.0000 -125.32192 -120.65347 4.66845 2.13825 -121.04385 608.83252
|
|
2795.0000 -125.25616 -120.67504 4.58112 2.15184 -120.85692 630.32803
|
|
2800.0000 -123.45461 -119.76085 3.69376 2.17320 -120.56312 620.79868
|
|
2805.0000 -124.52174 -119.74646 4.77528 2.24817 -119.53209 700.72262
|
|
2810.0000 -122.75902 -119.04373 3.71529 2.24044 -119.63844 650.32738
|
|
2815.0000 -125.42770 -121.42172 4.00597 2.16657 -120.65437 610.62538
|
|
2820.0000 -124.13083 -120.51468 3.61615 2.14622 -120.93417 605.97705
|
|
2825.0000 -124.39468 -119.47361 4.92106 2.25857 -119.38919 673.86178
|
|
2830.0000 -124.41823 -119.71139 4.70683 2.25546 -119.43187 691.29740
|
|
2835.0000 -123.94956 -120.32067 3.62889 2.21110 -120.04201 673.90704
|
|
2840.0000 -124.27931 -119.91493 4.36438 2.19398 -120.27737 653.87254
|
|
2845.0000 -123.81777 -119.11010 4.70767 2.22687 -119.82513 675.84459
|
|
2850.0000 -123.88049 -119.74492 4.13557 2.24397 -119.58988 665.03151
|
|
2855.0000 -123.40863 -120.19182 3.21681 2.20599 -120.11226 655.11358
|
|
2860.0000 -125.18753 -120.97636 4.21117 2.18110 -120.45446 617.41892
|
|
2865.0000 -124.14673 -119.04234 5.10439 2.21612 -119.97290 689.66677
|
|
2870.0000 -124.63586 -120.56644 4.06942 2.21707 -119.95989 682.78891
|
|
2875.0000 -124.48961 -119.92095 4.56866 2.21867 -119.93788 689.48115
|
|
2880.0000 -123.83187 -119.45811 4.37376 2.22888 -119.79746 662.22794
|
|
2885.0000 -123.45278 -119.17645 4.27634 2.26837 -119.25431 693.95545
|
|
2890.0000 -124.73068 -120.32805 4.40263 2.18663 -120.37844 648.15626
|
|
2895.0000 -125.57332 -120.44728 5.12604 2.13717 -121.05870 605.60527
|
|
2900.0000 -124.77166 -120.94031 3.83135 2.15184 -120.85698 635.98624
|
|
2905.0000 -124.87371 -120.42817 4.44554 2.15814 -120.77035 617.25753
|
|
2910.0000 -124.82045 -120.92304 3.89741 2.20513 -120.12408 641.78129
|
|
2915.0000 -124.04854 -119.90620 4.14235 2.17192 -120.58077 622.21292
|
|
2920.0000 -124.93635 -119.71376 5.22259 2.21650 -119.96776 678.89585
|
|
2925.0000 -123.84735 -119.25829 4.58906 2.28118 -119.07812 696.26549
|
|
2930.0000 -125.02947 -120.41833 4.61114 2.23407 -119.72608 683.53061
|
|
2935.0000 -124.64364 -120.88942 3.75422 2.16421 -120.68680 625.06161
|
|
2940.0000 -124.73330 -120.32538 4.40793 2.12505 -121.22532 591.58598
|
|
2945.0000 -125.01351 -120.62626 4.38725 2.21187 -120.03141 659.71626
|
|
2950.0000 -123.44288 -119.64420 3.79868 2.20028 -120.19076 655.24623
|
|
2955.0000 -124.68448 -120.42710 4.25739 2.20889 -120.07239 675.77573
|
|
2960.0000 -124.75688 -119.31095 5.44593 2.24639 -119.55665 697.61368
|
|
2965.0000 -124.27158 -120.22547 4.04611 2.20504 -120.12527 668.88477
|
|
2970.0000 -125.03695 -121.21986 3.81709 2.17414 -120.55029 623.89088
|
|
2975.0000 -125.21591 -120.46414 4.75177 2.15977 -120.74787 626.35840
|
|
2980.0000 -123.98007 -119.10804 4.87203 2.25230 -119.47536 684.92805
|
|
2985.0000 -125.48787 -120.88236 4.60551 2.19011 -120.33061 654.14047
|
|
2990.0000 -124.12643 -119.78193 4.34450 2.19011 -120.33065 672.26170
|
|
2995.0000 -125.10855 -121.09337 4.01517 2.16670 -120.65254 633.77720
|
|
3000.0000 -124.40150 -120.42551 3.97599 2.20014 -120.19267 649.05797
|
|
MELTING PROCESS: loop number 13 T-loop= 659.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 659.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.17649 2.72055 -4.26186
|
|
force_rgl> df(natom) -0.36367 0.07363 -1.72644
|
|
3005.0000 -124.07993 -119.04750 5.03243 2.24012 -119.64289 690.56654
|
|
3010.0000 -125.39284 -119.90580 5.48703 2.26024 -119.36610 700.83410
|
|
3015.0000 -123.45179 -119.36522 4.08657 2.20346 -120.14704 669.80444
|
|
3020.0000 -123.30621 -118.91898 4.38722 2.25951 -119.37617 712.47597
|
|
3025.0000 -123.36219 -118.74154 4.62065 2.29697 -118.86101 740.18023
|
|
3030.0000 -124.46350 -119.60744 4.85606 2.24034 -119.63978 680.91951
|
|
3035.0000 -124.20051 -119.84791 4.35260 2.26882 -119.24820 728.14257
|
|
3040.0000 -124.22472 -120.34093 3.88380 2.24901 -119.52061 696.65476
|
|
3045.0000 -124.76446 -120.68479 4.07968 2.18227 -120.43840 623.14772
|
|
3050.0000 -125.60013 -121.17643 4.42371 2.15290 -120.84232 607.11854
|
|
3055.0000 -124.58255 -120.98300 3.59955 2.13517 -121.08623 601.46679
|
|
3060.0000 -125.65826 -120.99030 4.66796 2.14865 -120.90077 619.80325
|
|
3065.0000 -124.42652 -119.96801 4.45851 2.16539 -120.67061 641.91626
|
|
3070.0000 -125.05774 -119.82487 5.23287 2.21274 -120.01945 662.80340
|
|
3075.0000 -124.96475 -119.97949 4.98525 2.24973 -119.51070 722.35993
|
|
3080.0000 -124.45215 -121.00312 3.44903 2.16362 -120.69489 642.20066
|
|
3085.0000 -125.22156 -121.14158 4.07998 2.09883 -121.58590 591.27067
|
|
3090.0000 -124.71490 -120.05566 4.65924 2.17227 -120.57594 661.01241
|
|
3095.0000 -125.28616 -121.47166 3.81450 2.15772 -120.77606 629.10012
|
|
3100.0000 -125.55264 -120.92616 4.62648 2.13346 -121.10970 623.68928
|
|
3105.0000 -124.78930 -120.61186 4.17744 2.13117 -121.14122 595.97778
|
|
3110.0000 -124.87295 -121.04891 3.82404 2.16558 -120.66798 637.33368
|
|
3115.0000 -123.33927 -119.39168 3.94759 2.21273 -120.01957 660.30695
|
|
3120.0000 -124.38979 -119.60276 4.78703 2.25941 -119.37751 687.35013
|
|
3125.0000 -123.23867 -119.36545 3.87323 2.22292 -119.87947 667.09281
|
|
3130.0000 -124.32362 -120.25054 4.07308 2.23533 -119.70868 655.95070
|
|
3135.0000 -124.23826 -120.03597 4.20229 2.20376 -120.14296 648.51675
|
|
3140.0000 -124.04419 -120.05978 3.98441 2.21447 -119.99568 669.74823
|
|
3145.0000 -124.46477 -120.52314 3.94163 2.23312 -119.73914 670.97637
|
|
3150.0000 -124.61859 -121.03353 3.58506 2.17733 -120.50632 639.03966
|
|
3155.0000 -123.64406 -119.45718 4.18688 2.19108 -120.31725 676.85835
|
|
3160.0000 -124.33592 -119.63948 4.69644 2.25138 -119.48806 718.44592
|
|
3165.0000 -123.03817 -119.15703 3.88114 2.26162 -119.34716 721.83076
|
|
3170.0000 -124.33965 -119.55457 4.78508 2.27421 -119.17401 706.23023
|
|
3175.0000 -124.76986 -120.61643 4.15343 2.18499 -120.40099 675.15679
|
|
3180.0000 -124.34107 -120.89624 3.44483 2.18841 -120.35397 640.35106
|
|
3185.0000 -126.02653 -120.89807 5.12846 2.18349 -120.42161 637.42089
|
|
3190.0000 -125.21498 -121.09570 4.11928 2.13986 -121.02170 641.37284
|
|
3195.0000 -125.25956 -120.89860 4.36096 2.12876 -121.17438 607.03377
|
|
3200.0000 -124.16940 -120.39418 3.77522 2.19659 -120.24146 685.73910
|
|
3205.0000 -124.56668 -119.54656 5.02012 2.24193 -119.61799 692.30214
|
|
3210.0000 -125.54079 -121.48289 4.05789 2.12176 -121.27063 604.82631
|
|
3215.0000 -124.33262 -120.24882 4.08380 2.14298 -120.97878 628.72930
|
|
3220.0000 -125.22186 -121.61777 3.60410 2.13049 -121.15050 586.16146
|
|
3225.0000 -125.37882 -121.60153 3.77729 2.05684 -122.16339 532.16416
|
|
3230.0000 -125.73292 -122.33381 3.39911 2.05382 -122.20488 526.34325
|
|
3235.0000 -125.01872 -121.04146 3.97726 2.12221 -121.26440 600.30780
|
|
3240.0000 -125.47201 -121.82527 3.64674 2.09998 -121.57007 572.43214
|
|
3245.0000 -126.40001 -122.52351 3.87650 2.06636 -122.03243 540.66730
|
|
3250.0000 -125.88615 -121.96939 3.91676 2.07177 -121.95809 574.57637
|
|
MELTING PROCESS: loop number 14 T-loop= 684.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 684.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.10801 3.71856 1.54029
|
|
force_rgl> df(natom) -0.52954 -0.88315 0.80946
|
|
3255.0000 -124.66693 -120.38269 4.28424 2.10998 -121.43257 600.32303
|
|
3260.0000 -124.86190 -120.29704 4.56486 2.20220 -120.16436 644.78845
|
|
3265.0000 -124.29609 -119.07807 5.21802 2.22317 -119.87600 687.25674
|
|
3270.0000 -123.20608 -118.45061 4.75547 2.24855 -119.52689 671.14691
|
|
3275.0000 -122.98006 -118.47399 4.50607 2.28457 -119.03152 723.78312
|
|
3280.0000 -124.22510 -119.34158 4.88352 2.29477 -118.89125 735.77230
|
|
3285.0000 -123.44359 -118.38744 5.05616 2.30886 -118.69746 725.06152
|
|
3290.0000 -124.27692 -119.85195 4.42498 2.29791 -118.84807 734.99025
|
|
3295.0000 -123.53480 -118.72502 4.80978 2.25552 -119.43104 703.65443
|
|
3300.0000 -124.53262 -120.24554 4.28708 2.23184 -119.75677 650.29436
|
|
3305.0000 -124.60682 -120.56794 4.03888 2.18665 -120.37814 648.44812
|
|
3310.0000 -125.06092 -120.02402 5.03690 2.19887 -120.21020 654.13343
|
|
3315.0000 -124.80102 -120.47107 4.32996 2.16447 -120.68326 613.46473
|
|
3320.0000 -123.36285 -118.77803 4.58482 2.26064 -119.36072 699.28629
|
|
3325.0000 -124.16499 -118.35536 5.80963 2.33424 -118.34853 759.08545
|
|
3330.0000 -123.26167 -119.31476 3.94691 2.31728 -118.58170 735.17821
|
|
3335.0000 -124.56894 -120.40534 4.16360 2.23655 -119.69202 654.50288
|
|
3340.0000 -124.17942 -119.89705 4.28237 2.19318 -120.28839 647.69640
|
|
3345.0000 -124.03832 -118.91664 5.12168 2.24740 -119.54273 690.36421
|
|
3350.0000 -123.31077 -118.70257 4.60819 2.28418 -119.03688 716.81284
|
|
3355.0000 -123.91552 -119.14925 4.76628 2.30112 -118.80390 719.47514
|
|
3360.0000 -123.41319 -119.17567 4.23752 2.27979 -119.09735 691.58832
|
|
3365.0000 -124.70066 -119.62979 5.07087 2.26739 -119.26787 702.97561
|
|
3370.0000 -123.71345 -119.15238 4.56107 2.22747 -119.81687 689.28351
|
|
3375.0000 -124.78811 -120.13883 4.64928 2.26555 -119.29310 678.71386
|
|
3380.0000 -124.66837 -120.16625 4.50212 2.23412 -119.72538 662.00988
|
|
3385.0000 -124.33732 -120.40520 3.93212 2.17905 -120.48273 652.36403
|
|
3390.0000 -124.84307 -120.50500 4.33807 2.20334 -120.14861 671.89651
|
|
3395.0000 -125.45453 -121.00398 4.45055 2.16313 -120.70165 648.84342
|
|
3400.0000 -125.10510 -121.07630 4.02881 2.16388 -120.69131 648.74910
|
|
3405.0000 -123.34994 -119.15677 4.19318 2.25150 -119.48630 713.38200
|
|
3410.0000 -123.50956 -118.38649 5.12307 2.32434 -118.48465 773.02751
|
|
3415.0000 -124.76327 -119.59878 5.16449 2.26304 -119.32766 705.43545
|
|
3420.0000 -124.53728 -120.59336 3.94391 2.22171 -119.89602 664.44589
|
|
3425.0000 -124.99804 -120.17415 4.82389 2.19109 -120.31711 654.78201
|
|
3430.0000 -124.60308 -120.03235 4.57073 2.21610 -119.97315 663.91571
|
|
3435.0000 -124.52374 -120.45567 4.06807 2.21918 -119.93082 663.42605
|
|
3440.0000 -124.16513 -119.70411 4.46101 2.21804 -119.94649 689.68480
|
|
3445.0000 -124.03465 -119.94993 4.08472 2.22892 -119.79689 663.28689
|
|
3450.0000 -124.13303 -119.56500 4.56803 2.23665 -119.69058 698.19358
|
|
3455.0000 -124.52283 -119.53000 4.99283 2.21854 -119.93968 685.67709
|
|
3460.0000 -124.88647 -119.76484 5.12163 2.23228 -119.75068 677.21889
|
|
3465.0000 -123.78878 -119.21512 4.57366 2.24878 -119.52380 709.98607
|
|
3470.0000 -123.93156 -119.30315 4.62841 2.25435 -119.44711 701.19051
|
|
3475.0000 -124.03553 -118.81277 5.22275 2.25542 -119.43238 693.32813
|
|
3480.0000 -124.88360 -119.86902 5.01459 2.24651 -119.55500 721.46652
|
|
3485.0000 -125.46419 -121.05080 4.41339 2.16909 -120.61966 636.07366
|
|
3490.0000 -123.76903 -119.66981 4.09922 2.23917 -119.65598 690.89063
|
|
3495.0000 -124.04756 -119.41885 4.62871 2.26298 -119.32853 675.32819
|
|
3500.0000 -124.25669 -119.23726 5.01943 2.26282 -119.33074 703.72648
|
|
MELTING PROCESS: loop number 15 T-loop= 709.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 709.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.30448 -0.99602 1.54837
|
|
force_rgl> df(natom) -3.79983 -0.99503 -3.40388
|
|
3505.0000 -124.87101 -119.92524 4.94577 2.25359 -119.45755 681.66627
|
|
3510.0000 -123.26411 -118.53037 4.73375 2.27749 -119.12889 717.65017
|
|
3515.0000 -122.78214 -118.51767 4.26447 2.32299 -118.50319 745.15801
|
|
3520.0000 -122.50874 -118.00376 4.50499 2.32350 -118.49612 724.28038
|
|
3525.0000 -123.52636 -117.98152 5.54484 2.34482 -118.20298 772.92444
|
|
3530.0000 -123.40223 -119.08611 4.31612 2.31930 -118.55394 745.90272
|
|
3535.0000 -123.45145 -118.82959 4.62185 2.27293 -119.19161 690.72360
|
|
3540.0000 -124.41225 -119.30296 5.10929 2.29736 -118.85573 729.75386
|
|
3545.0000 -125.32123 -120.35972 4.96151 2.18743 -120.36754 647.43875
|
|
3550.0000 -124.49574 -120.24581 4.24993 2.19624 -120.24630 656.72013
|
|
3555.0000 -123.47529 -118.51553 4.95976 2.21049 -120.05028 666.73791
|
|
3560.0000 -124.09106 -119.45292 4.63814 2.28129 -119.07665 709.65220
|
|
3565.0000 -123.96776 -120.46539 3.50237 2.23365 -119.73182 679.69493
|
|
3570.0000 -123.49112 -118.74276 4.74836 2.24281 -119.60582 706.18395
|
|
3575.0000 -124.69556 -119.51197 5.18360 2.29248 -118.92278 721.96199
|
|
3580.0000 -124.30256 -119.85883 4.44374 2.24657 -119.55418 683.26507
|
|
3585.0000 -124.40858 -120.42344 3.98514 2.20855 -120.07699 649.80350
|
|
3590.0000 -124.26564 -119.69438 4.57126 2.21376 -120.00533 659.06122
|
|
3595.0000 -124.42209 -120.36383 4.05826 2.22275 -119.88178 676.59002
|
|
3600.0000 -123.06015 -119.06171 3.99844 2.23088 -119.76999 676.47212
|
|
3605.0000 -122.85677 -118.03959 4.81717 2.32457 -118.48141 706.09794
|
|
3610.0000 -123.71693 -119.10172 4.61521 2.35672 -118.03930 800.06561
|
|
3615.0000 -124.62006 -119.82684 4.79322 2.26790 -119.26088 717.57458
|
|
3620.0000 -123.27317 -118.84825 4.42493 2.24307 -119.60233 682.30564
|
|
3625.0000 -125.17438 -120.45671 4.71767 2.22453 -119.85724 684.89276
|
|
3630.0000 -125.09000 -120.44520 4.64480 2.19231 -120.30043 652.01073
|
|
3635.0000 -123.33381 -119.84932 3.48449 2.21508 -119.98722 660.16994
|
|
3640.0000 -123.36710 -118.77355 4.59355 2.23746 -119.67938 647.24830
|
|
3645.0000 -122.75679 -118.10138 4.65541 2.30999 -118.68198 708.05783
|
|
3650.0000 -123.99091 -118.94990 5.04100 2.29268 -118.92001 715.50247
|
|
3655.0000 -123.25287 -119.11361 4.13926 2.30381 -118.76690 770.26629
|
|
3660.0000 -123.44941 -118.63437 4.81504 2.24987 -119.50872 688.51154
|
|
3665.0000 -123.27495 -117.89142 5.38352 2.34962 -118.13691 776.13255
|
|
3670.0000 -122.77297 -117.00382 5.76915 2.39931 -117.45363 802.62040
|
|
3675.0000 -123.52043 -118.21340 5.30703 2.30779 -118.71217 751.07953
|
|
3680.0000 -122.96657 -117.23151 5.73506 2.35466 -118.06764 750.80595
|
|
3685.0000 -123.59925 -118.00130 5.59795 2.37170 -117.83333 743.50408
|
|
3690.0000 -124.74795 -119.63997 5.10798 2.27405 -119.17621 691.81971
|
|
3695.0000 -123.85890 -118.84997 5.00893 2.26872 -119.24958 695.05714
|
|
3700.0000 -123.54769 -118.54996 4.99773 2.31206 -118.65356 765.68228
|
|
3705.0000 -124.46922 -119.62629 4.84293 2.30879 -118.69851 711.43881
|
|
3710.0000 -123.58820 -118.66052 4.92768 2.28140 -119.07511 722.61092
|
|
3715.0000 -125.08957 -119.92152 5.16806 2.26388 -119.31615 723.84486
|
|
3720.0000 -124.00396 -119.43478 4.56919 2.25625 -119.42105 736.65070
|
|
3725.0000 -123.56523 -119.55977 4.00546 2.24162 -119.62229 681.31320
|
|
3730.0000 -124.25995 -120.00692 4.25303 2.27989 -119.09596 704.02738
|
|
3735.0000 -123.68201 -118.46829 5.21372 2.27227 -119.20074 701.03592
|
|
3740.0000 -124.20649 -120.23617 3.97031 2.27534 -119.15845 701.52769
|
|
3745.0000 -124.06434 -119.85141 4.21294 2.20091 -120.18207 642.28053
|
|
3750.0000 -124.43685 -120.07299 4.36386 2.20617 -120.10969 664.86777
|
|
MELTING PROCESS: loop number 16 T-loop= 734.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 734.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.42026 -0.12151 -0.01885
|
|
force_rgl> df(natom) -3.56640 0.30217 -0.01619
|
|
3755.0000 -124.40790 -120.03711 4.37079 2.21818 -119.94454 675.50761
|
|
3760.0000 -124.34313 -119.28756 5.05558 2.23818 -119.66950 643.31205
|
|
3765.0000 -123.20283 -119.09017 4.11266 2.24574 -119.56559 693.51710
|
|
3770.0000 -124.09604 -119.03851 5.05754 2.26359 -119.32011 709.99371
|
|
3775.0000 -124.22671 -119.06382 5.16288 2.27365 -119.18173 707.19305
|
|
3780.0000 -124.08208 -118.42829 5.65379 2.32513 -118.47380 750.53183
|
|
3785.0000 -123.36437 -118.57899 4.78538 2.28508 -119.02455 716.63235
|
|
3790.0000 -124.59482 -118.20027 6.39455 2.32254 -118.50932 781.33627
|
|
3795.0000 -123.67593 -118.37316 5.30277 2.32686 -118.44993 768.31793
|
|
3800.0000 -123.47064 -119.56769 3.90295 2.30246 -118.78549 721.13728
|
|
3805.0000 -123.35499 -118.63654 4.71845 2.26959 -119.23762 668.77244
|
|
3810.0000 -123.70258 -118.69640 5.00618 2.30399 -118.76443 724.71953
|
|
3815.0000 -123.48674 -118.32370 5.16304 2.32594 -118.46268 724.06566
|
|
3820.0000 -122.44822 -117.29957 5.14865 2.39072 -117.57177 810.57703
|
|
3825.0000 -121.66103 -117.51457 4.14647 2.37422 -117.79864 795.05723
|
|
3830.0000 -122.12939 -118.05847 4.07092 2.37023 -117.85351 782.15531
|
|
3835.0000 -123.15086 -116.61271 6.53815 2.43340 -116.98473 786.40699
|
|
3840.0000 -123.96918 -118.59924 5.36994 2.38217 -117.68937 792.24820
|
|
3845.0000 -122.96506 -118.02447 4.94058 2.33231 -118.37504 748.03585
|
|
3850.0000 -122.99690 -118.27389 4.72301 2.34096 -118.25611 760.39021
|
|
3855.0000 -123.62218 -118.64881 4.97337 2.29810 -118.84552 744.29434
|
|
3860.0000 -123.23708 -118.46238 4.77470 2.33530 -118.33392 742.20576
|
|
3865.0000 -123.60209 -118.40652 5.19556 2.30027 -118.81565 733.21686
|
|
3870.0000 -123.51180 -117.62153 5.89027 2.33223 -118.37612 760.85066
|
|
3875.0000 -123.94799 -119.07099 4.87700 2.35418 -118.07426 789.47475
|
|
3880.0000 -123.45053 -117.09212 6.35841 2.32387 -118.49109 782.12585
|
|
3885.0000 -122.02721 -117.67736 4.34985 2.42346 -117.12145 825.13842
|
|
3890.0000 -123.75233 -118.81845 4.93387 2.35661 -118.04083 757.67177
|
|
3895.0000 -124.50308 -120.39640 4.10668 2.29514 -118.88623 733.01074
|
|
3900.0000 -123.59222 -119.57057 4.02164 2.21327 -120.01212 644.31226
|
|
3905.0000 -121.27877 -116.45592 4.82284 2.38938 -117.59018 820.28246
|
|
3910.0000 -121.77965 -115.27822 6.50142 2.46849 -116.50220 858.45859
|
|
3915.0000 -123.25014 -118.08417 5.16597 2.44257 -116.85867 841.32542
|
|
3920.0000 -122.84051 -118.16525 4.67526 2.34590 -118.18815 768.40501
|
|
3925.0000 -122.59545 -117.57184 5.02361 2.35735 -118.03061 770.15254
|
|
3930.0000 -123.37625 -118.16759 5.20866 2.34324 -118.22477 747.43957
|
|
3935.0000 -123.48543 -118.63568 4.84975 2.36869 -117.87471 784.10544
|
|
3940.0000 -123.97106 -118.70610 5.26495 2.30139 -118.80028 729.90539
|
|
3945.0000 -123.08016 -118.61551 4.46465 2.31699 -118.58568 737.73034
|
|
3950.0000 -122.93579 -117.53211 5.40368 2.37351 -117.80840 794.59557
|
|
3955.0000 -123.72219 -119.19219 4.53000 2.33928 -118.27912 767.89559
|
|
3960.0000 -122.29911 -117.11741 5.18171 2.28407 -119.03843 704.56833
|
|
3965.0000 -122.29426 -117.52589 4.76837 2.45421 -116.69855 841.38806
|
|
3970.0000 -123.11883 -117.30755 5.81128 2.37200 -117.82915 762.67890
|
|
3975.0000 -123.50229 -118.63127 4.87102 2.37764 -117.75169 800.67276
|
|
3980.0000 -122.58056 -117.53596 5.04461 2.36636 -117.90671 771.88128
|
|
3985.0000 -122.96053 -117.46250 5.49803 2.37817 -117.74428 774.85924
|
|
3990.0000 -123.40723 -119.33936 4.06787 2.28612 -119.01022 696.75342
|
|
3995.0000 -124.10801 -119.14607 4.96194 2.30621 -118.73392 717.25701
|
|
4000.0000 -123.02393 -118.47965 4.54428 2.31216 -118.65209 731.40153
|
|
MELTING PROCESS: loop number 17 T-loop= 759.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 759.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.13670 0.13731 0.11903
|
|
force_rgl> df(natom) -0.98226 7.53770 1.89773
|
|
4005.0000 -123.23953 -118.58826 4.65126 2.30293 -118.77909 737.43536
|
|
4010.0000 -122.40770 -116.55304 5.85467 2.38818 -117.60664 801.72978
|
|
4015.0000 -122.50401 -117.15427 5.34974 2.45928 -116.62889 841.99440
|
|
4020.0000 -123.57253 -118.01541 5.55711 2.37210 -117.82784 764.27246
|
|
4025.0000 -123.21528 -118.10370 5.11159 2.37373 -117.80538 780.12575
|
|
4030.0000 -123.81362 -118.69977 5.11385 2.31891 -118.55932 743.70764
|
|
4035.0000 -123.26728 -118.25849 5.00880 2.30897 -118.69598 734.94920
|
|
4040.0000 -124.04688 -120.01443 4.03245 2.27562 -119.15467 709.15317
|
|
4045.0000 -124.17701 -119.61097 4.56605 2.24364 -119.59441 704.07055
|
|
4050.0000 -123.67785 -118.91660 4.76125 2.28391 -119.04069 728.97500
|
|
4055.0000 -123.95899 -118.87935 5.07964 2.27709 -119.13441 723.38011
|
|
4060.0000 -123.33599 -118.10396 5.23203 2.29477 -118.89130 724.56838
|
|
4065.0000 -123.03186 -117.92633 5.10553 2.31371 -118.63079 732.08226
|
|
4070.0000 -123.48727 -118.20340 5.28387 2.33858 -118.28881 737.44726
|
|
4075.0000 -123.12981 -118.71627 4.41355 2.31849 -118.56512 713.16090
|
|
4080.0000 -122.24350 -116.93015 5.31335 2.38142 -117.69962 796.70887
|
|
4085.0000 -123.04342 -116.43405 6.60937 2.43238 -116.99888 802.01539
|
|
4090.0000 -122.68513 -116.28825 6.39688 2.45716 -116.65799 841.53952
|
|
4095.0000 -122.92729 -118.18972 4.73757 2.46152 -116.59809 855.25942
|
|
4100.0000 -122.57531 -118.43557 4.13974 2.35664 -118.04040 778.09532
|
|
4105.0000 -122.60920 -117.54274 5.06646 2.36051 -117.98714 776.30789
|
|
4110.0000 -124.04265 -119.91261 4.13004 2.31935 -118.55330 744.53238
|
|
4115.0000 -124.15253 -119.19619 4.95635 2.23743 -119.67981 693.29743
|
|
4120.0000 -122.13295 -117.55239 4.58057 2.34384 -118.21644 753.46753
|
|
4125.0000 -123.35391 -117.60825 5.74566 2.40058 -117.43612 808.67930
|
|
4130.0000 -123.44851 -117.33401 6.11450 2.41544 -117.23181 807.19304
|
|
4135.0000 -124.61188 -118.59241 6.01947 2.32506 -118.47476 738.85507
|
|
4140.0000 -123.23001 -118.02638 5.20363 2.33472 -118.34185 758.14025
|
|
4145.0000 -120.76080 -116.08146 4.67934 2.43507 -116.96181 834.11097
|
|
4150.0000 -123.55149 -117.41062 6.14087 2.44737 -116.79268 814.54612
|
|
4155.0000 -122.81919 -117.25973 5.55946 2.44602 -116.81117 842.15632
|
|
4160.0000 -123.09640 -118.13944 4.95696 2.35524 -118.05966 752.05612
|
|
4165.0000 -122.85042 -117.83430 5.01611 2.37646 -117.76787 761.85164
|
|
4170.0000 -123.01586 -117.50784 5.50803 2.40257 -117.40875 803.72881
|
|
4175.0000 -124.03208 -119.17957 4.85251 2.35999 -117.99435 760.91693
|
|
4180.0000 -122.01210 -117.16478 4.84732 2.32491 -118.47677 771.05970
|
|
4185.0000 -121.98010 -117.70054 4.27956 2.39490 -117.51425 796.35032
|
|
4190.0000 -123.85961 -117.84811 6.01150 2.38192 -117.69272 795.38966
|
|
4195.0000 -123.13528 -118.90309 4.23219 2.35649 -118.04247 749.61330
|
|
4200.0000 -122.11864 -118.31485 3.80379 2.29587 -118.87621 699.69848
|
|
4205.0000 -123.49178 -118.79093 4.70085 2.30448 -118.75779 739.82619
|
|
4210.0000 -123.19824 -118.41181 4.78643 2.32742 -118.44228 760.18147
|
|
4215.0000 -122.10772 -117.82572 4.28200 2.39962 -117.44931 781.71964
|
|
4220.0000 -123.47463 -118.07044 5.40419 2.37662 -117.76567 781.70265
|
|
4225.0000 -123.03172 -117.83361 5.19811 2.33388 -118.35347 757.54110
|
|
4230.0000 -123.56725 -117.53370 6.03355 2.41184 -117.28129 780.48732
|
|
4235.0000 -123.22300 -117.44549 5.77751 2.41305 -117.26466 788.17451
|
|
4240.0000 -122.60344 -118.18581 4.41763 2.36687 -117.89974 776.53794
|
|
4245.0000 -122.52074 -117.87985 4.64088 2.35725 -118.03202 756.22031
|
|
4250.0000 -123.45278 -118.79918 4.65360 2.33165 -118.38412 761.03267
|
|
MELTING PROCESS: loop number 18 T-loop= 784.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 784.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.58317 0.61564 0.96621
|
|
force_rgl> df(natom) 2.31878 -1.08272 -0.72593
|
|
4255.0000 -122.33467 -117.29046 5.04421 2.32578 -118.46482 715.43839
|
|
4260.0000 -122.39393 -117.37072 5.02320 2.45901 -116.63258 830.60402
|
|
4265.0000 -123.54874 -118.75599 4.79275 2.36334 -117.94829 783.71621
|
|
4270.0000 -123.24676 -118.14373 5.10303 2.34047 -118.26275 765.94126
|
|
4275.0000 -123.60988 -118.04647 5.56341 2.39723 -117.48220 831.84838
|
|
4280.0000 -123.15645 -118.76654 4.38991 2.29741 -118.85497 743.01749
|
|
4285.0000 -122.15859 -117.01591 5.14268 2.33191 -118.38055 722.74375
|
|
4290.0000 -121.71557 -116.88544 4.83012 2.42663 -117.07795 812.69041
|
|
4295.0000 -122.95326 -117.10763 5.84563 2.43141 -117.01215 830.08337
|
|
4300.0000 -121.79642 -115.99714 5.79928 2.42103 -117.15494 810.33042
|
|
4305.0000 -123.11274 -118.54705 4.56569 2.40219 -117.41398 836.30370
|
|
4310.0000 -122.81543 -118.33560 4.47983 2.35223 -118.10105 783.93602
|
|
4315.0000 -122.77398 -117.78921 4.98477 2.37097 -117.84335 787.60763
|
|
4320.0000 -122.25319 -117.50561 4.74757 2.36953 -117.86315 781.97701
|
|
4325.0000 -122.35661 -118.16998 4.18663 2.37273 -117.81918 764.77301
|
|
4330.0000 -123.84544 -119.60794 4.23750 2.28474 -119.02916 705.56755
|
|
4335.0000 -124.52422 -119.66765 4.85658 2.22408 -119.86346 664.39034
|
|
4340.0000 -123.27817 -119.07642 4.20175 2.27207 -119.20342 709.40410
|
|
4345.0000 -122.76120 -116.31572 6.44548 2.37523 -117.78470 783.49699
|
|
4350.0000 -122.83188 -116.39354 6.43834 2.46377 -116.56710 799.08226
|
|
4355.0000 -122.41558 -117.71137 4.70420 2.42207 -117.14062 813.31934
|
|
4360.0000 -122.42714 -116.94135 5.48579 2.40339 -117.39750 791.38788
|
|
4365.0000 -122.33651 -117.06783 5.26868 2.45056 -116.74874 826.26125
|
|
4370.0000 -122.00864 -117.01167 4.99697 2.43758 -116.92726 832.83988
|
|
4375.0000 -122.51468 -117.18831 5.32637 2.43373 -116.98031 820.70916
|
|
4380.0000 -123.00662 -118.30006 4.70656 2.33863 -118.28814 773.08636
|
|
4385.0000 -123.12634 -118.01474 5.11161 2.36362 -117.94440 794.92792
|
|
4390.0000 -122.85906 -117.76639 5.09268 2.34674 -118.17662 739.31872
|
|
4395.0000 -124.36568 -118.40379 5.96189 2.35529 -118.05902 772.96577
|
|
4400.0000 -122.39699 -117.85621 4.54079 2.33997 -118.26970 787.35749
|
|
4405.0000 -122.65742 -117.63587 5.02155 2.38414 -117.66220 814.74200
|
|
4410.0000 -123.83093 -117.65280 6.17814 2.36131 -117.97613 799.76610
|
|
4415.0000 -122.11330 -116.96924 5.14407 2.42972 -117.03535 824.41344
|
|
4420.0000 -122.68229 -116.97833 5.70396 2.40210 -117.41526 790.09975
|
|
4425.0000 -123.29220 -118.44524 4.84697 2.40387 -117.39089 800.66678
|
|
4430.0000 -123.40548 -117.96836 5.43711 2.37114 -117.84102 745.15773
|
|
4435.0000 -122.86163 -118.46903 4.39261 2.30786 -118.71124 721.02889
|
|
4440.0000 -124.98032 -118.89785 6.08247 2.26381 -119.31703 719.18402
|
|
4445.0000 -123.63240 -118.78028 4.85213 2.26575 -119.29036 731.80333
|
|
4450.0000 -123.58377 -117.44501 6.13876 2.37154 -117.83546 779.03038
|
|
4455.0000 -123.59282 -117.87194 5.72088 2.38911 -117.59389 814.54881
|
|
4460.0000 -122.59082 -117.32832 5.26250 2.35358 -118.08249 803.73467
|
|
4465.0000 -122.13918 -117.36058 4.77860 2.40465 -117.38019 784.91784
|
|
4470.0000 -121.96256 -117.32838 4.63418 2.36847 -117.87779 760.31634
|
|
4475.0000 -122.77509 -117.32766 5.44743 2.45281 -116.71791 822.38548
|
|
4480.0000 -123.47176 -118.69307 4.77869 2.33989 -118.27083 752.35324
|
|
4485.0000 -123.55271 -117.23275 6.31996 2.41124 -117.28959 800.07155
|
|
4490.0000 -122.15284 -117.05935 5.09349 2.41858 -117.18864 834.16337
|
|
4495.0000 -122.63297 -117.33783 5.29513 2.42530 -117.09621 843.23803
|
|
4500.0000 -123.33202 -118.46801 4.86401 2.38851 -117.60208 788.94312
|
|
MELTING PROCESS: loop number 19 T-loop= 809.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 809.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.20586 1.20056 1.04922
|
|
force_rgl> df(natom) 0.23161 0.64104 -0.71890
|
|
4505.0000 -121.08905 -116.14516 4.94389 2.41086 -117.29477 795.15337
|
|
4510.0000 -122.09492 -117.07593 5.01899 2.44831 -116.77970 830.30558
|
|
4515.0000 -123.35458 -118.21082 5.14376 2.38900 -117.59537 763.11443
|
|
4520.0000 -123.28345 -117.12746 6.15599 2.37007 -117.85573 778.38725
|
|
4525.0000 -122.65949 -117.56421 5.09528 2.43744 -116.92919 822.19481
|
|
4530.0000 -122.59507 -117.62255 4.97251 2.38743 -117.61693 771.94262
|
|
4535.0000 -123.32615 -118.42218 4.90398 2.34117 -118.25320 758.03351
|
|
4540.0000 -122.41658 -117.80291 4.61367 2.37450 -117.79486 776.98566
|
|
4545.0000 -121.87466 -117.22883 4.64583 2.41636 -117.21908 806.35841
|
|
4550.0000 -122.83884 -117.87622 4.96263 2.35228 -118.10038 714.75052
|
|
4555.0000 -122.70133 -116.41415 6.28719 2.41230 -117.27496 827.08934
|
|
4560.0000 -122.19960 -116.88082 5.31878 2.43329 -116.98634 826.98635
|
|
4565.0000 -123.21566 -117.71883 5.49683 2.40849 -117.32740 794.14652
|
|
4570.0000 -121.07349 -115.79335 5.28015 2.42177 -117.14467 808.62968
|
|
4575.0000 -121.38055 -115.20674 6.17382 2.51864 -115.81250 925.06467
|
|
4580.0000 -121.98342 -116.06747 5.91594 2.55369 -115.33049 913.64033
|
|
4585.0000 -123.28690 -116.79685 6.49005 2.48774 -116.23750 913.08718
|
|
4590.0000 -123.51980 -118.16091 5.35889 2.38509 -117.64912 794.56345
|
|
4595.0000 -123.06514 -117.59188 5.47326 2.36612 -117.90999 767.66441
|
|
4600.0000 -124.08463 -118.97465 5.10998 2.34898 -118.14574 804.01812
|
|
4605.0000 -123.25318 -118.25167 5.00151 2.31320 -118.63785 744.37199
|
|
4610.0000 -122.96319 -117.45478 5.50841 2.42592 -117.08764 835.71318
|
|
4615.0000 -122.57182 -117.88676 4.68507 2.34330 -118.22385 792.44305
|
|
4620.0000 -123.09592 -117.07681 6.01911 2.40701 -117.34773 788.97491
|
|
4625.0000 -122.36566 -115.73320 6.63247 2.45698 -116.66045 851.72159
|
|
4630.0000 -120.02477 -114.91468 5.11010 2.53845 -115.54014 885.06325
|
|
4635.0000 -121.40783 -115.80346 5.60437 2.57141 -115.08678 889.42893
|
|
4640.0000 -121.31135 -114.60938 6.70197 2.54015 -115.51673 901.10260
|
|
4645.0000 -121.89896 -115.27412 6.62484 2.56211 -115.21468 956.35139
|
|
4650.0000 -122.33146 -117.32961 5.00186 2.50174 -116.04492 844.12082
|
|
4655.0000 -123.87155 -118.99889 4.87266 2.35830 -118.01754 769.94607
|
|
4660.0000 -122.36943 -117.05864 5.31080 2.39686 -117.48735 787.47396
|
|
4665.0000 -122.71900 -117.00244 5.71657 2.51040 -115.92581 863.33171
|
|
4670.0000 -122.02919 -116.84480 5.18439 2.47459 -116.41829 823.32869
|
|
4675.0000 -122.81298 -117.78837 5.02461 2.44557 -116.81743 833.43259
|
|
4680.0000 -122.21289 -116.77523 5.43765 2.40469 -117.37966 813.05967
|
|
4685.0000 -123.32940 -118.02922 5.30019 2.37543 -117.78196 791.91185
|
|
4690.0000 -123.50128 -117.30233 6.19895 2.35719 -118.03284 788.95677
|
|
4695.0000 -123.54799 -117.95401 5.59397 2.41509 -117.23653 818.77433
|
|
4700.0000 -123.03333 -118.44410 4.58923 2.36383 -117.94149 767.54342
|
|
4705.0000 -123.21207 -118.28989 4.92218 2.32823 -118.43118 739.75610
|
|
4710.0000 -122.63290 -117.91860 4.71430 2.42334 -117.12318 785.77699
|
|
4715.0000 -122.59687 -116.80960 5.78727 2.37924 -117.72956 809.70404
|
|
4720.0000 -121.76881 -116.55766 5.21115 2.49198 -116.17915 885.92292
|
|
4725.0000 -123.61981 -118.69552 4.92429 2.39898 -117.45816 807.32387
|
|
4730.0000 -121.71126 -116.38761 5.32366 2.43123 -117.01465 828.24134
|
|
4735.0000 -123.98543 -117.74659 6.23884 2.45777 -116.64959 836.31941
|
|
4740.0000 -123.59662 -118.51342 5.08319 2.35322 -118.08741 757.15813
|
|
4745.0000 -122.72679 -117.32910 5.39768 2.38527 -117.64671 818.84343
|
|
4750.0000 -121.50216 -116.02555 5.47661 2.48258 -116.30838 850.18714
|
|
MELTING PROCESS: loop number 20 T-loop= 834.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 834.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.88106 -4.22303 -1.28091
|
|
force_rgl> df(natom) -2.77199 0.83794 0.95745
|
|
4755.0000 -121.40062 -114.24654 7.15408 2.56652 -115.15403 922.30307
|
|
4760.0000 -122.36867 -116.61685 5.75182 2.49496 -116.13822 853.82195
|
|
4765.0000 -123.31528 -118.15600 5.15928 2.42363 -117.11914 795.05299
|
|
4770.0000 -122.25990 -116.70175 5.55815 2.37239 -117.82387 762.50048
|
|
4775.0000 -123.10239 -117.51803 5.58436 2.47762 -116.37670 865.84595
|
|
4780.0000 -121.21606 -114.94780 6.26826 2.47856 -116.36371 847.28110
|
|
4785.0000 -120.33667 -114.83383 5.50284 2.62471 -114.35383 946.67836
|
|
4790.0000 -122.59864 -116.53980 6.05884 2.50228 -116.03755 877.93408
|
|
4795.0000 -121.16191 -115.13592 6.02599 2.45074 -116.74633 816.71094
|
|
4800.0000 -120.86482 -115.13325 5.73156 2.54417 -115.46141 913.78196
|
|
4805.0000 -121.28978 -117.38220 3.90758 2.50889 -115.94666 863.95832
|
|
4810.0000 -122.57020 -115.87416 6.69604 2.52121 -115.77722 885.00232
|
|
4815.0000 -121.30497 -116.05753 5.24744 2.56217 -115.21389 924.29902
|
|
4820.0000 -123.49707 -119.62366 3.87341 2.38326 -117.67437 789.85754
|
|
4825.0000 -122.23330 -117.19905 5.03425 2.33453 -118.34445 725.05393
|
|
4830.0000 -122.00165 -116.18553 5.81613 2.46853 -116.50163 811.23759
|
|
4835.0000 -121.18635 -115.96595 5.22040 2.48761 -116.23923 848.31293
|
|
4840.0000 -122.07936 -116.35877 5.72059 2.52012 -115.79220 901.42035
|
|
4845.0000 -121.84346 -117.01040 4.83306 2.49435 -116.14664 859.93465
|
|
4850.0000 -123.68701 -118.14639 5.54063 2.40532 -117.37093 833.37623
|
|
4855.0000 -122.40245 -116.87345 5.52900 2.37274 -117.81906 746.99035
|
|
4860.0000 -121.79799 -116.03802 5.75997 2.46766 -116.51362 842.59824
|
|
4865.0000 -122.57838 -117.12126 5.45712 2.45329 -116.71123 837.83937
|
|
4870.0000 -121.36721 -116.05260 5.31461 2.47194 -116.45482 855.42052
|
|
4875.0000 -121.26977 -115.90607 5.36370 2.55017 -115.37894 911.10572
|
|
4880.0000 -121.48795 -116.28544 5.20251 2.47209 -116.45269 838.07573
|
|
4885.0000 -121.15686 -116.08162 5.07525 2.51823 -115.81816 903.21020
|
|
4890.0000 -121.20426 -114.63098 6.57328 2.53321 -115.61220 910.24861
|
|
4895.0000 -121.80806 -116.29215 5.51591 2.57069 -115.09666 918.42025
|
|
4900.0000 -121.13182 -115.57586 5.55596 2.50287 -116.02939 882.60283
|
|
4905.0000 -122.66466 -117.22105 5.44361 2.47546 -116.40634 833.44059
|
|
4910.0000 -121.05407 -116.23124 4.82283 2.46490 -116.55163 819.47422
|
|
4915.0000 -122.71930 -117.24037 5.47892 2.41126 -117.28932 796.29304
|
|
4920.0000 -122.71115 -117.86238 4.84877 2.40202 -117.41635 788.96799
|
|
4925.0000 -123.33477 -116.73115 6.60362 2.41234 -117.27443 841.57993
|
|
4930.0000 -123.35740 -118.46478 4.89262 2.33860 -118.28846 774.83248
|
|
4935.0000 -123.01610 -118.24662 4.76948 2.32842 -118.42856 751.70473
|
|
4940.0000 -122.58993 -117.48480 5.10513 2.36893 -117.87138 775.13630
|
|
4945.0000 -122.50088 -117.31368 5.18720 2.44993 -116.75750 852.82975
|
|
4950.0000 -122.24572 -117.43158 4.81414 2.42805 -117.05840 837.15931
|
|
4955.0000 -123.20317 -117.75736 5.44580 2.45167 -116.73357 874.49969
|
|
4960.0000 -121.97716 -117.25535 4.72182 2.38538 -117.64515 799.04571
|
|
4965.0000 -123.28113 -118.68001 4.60112 2.38381 -117.66676 757.60941
|
|
4970.0000 -123.73731 -118.81611 4.92120 2.31782 -118.57434 754.51003
|
|
4975.0000 -122.00403 -116.11641 5.88762 2.32837 -118.42918 744.87494
|
|
4980.0000 -121.92154 -117.32141 4.60014 2.43758 -116.92725 829.37325
|
|
4985.0000 -123.83110 -117.70927 6.12182 2.37666 -117.76503 803.78712
|
|
4990.0000 -121.37940 -116.90459 4.47481 2.40198 -117.41691 815.48813
|
|
4995.0000 -122.81718 -115.92232 6.89486 2.53025 -115.65281 885.31919
|
|
5000.0000 -120.92286 -114.43641 6.48645 2.60893 -114.57086 931.39870
|
|
MELTING PROCESS: loop number 21 T-loop= 859.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 859.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.07589 1.79312 -0.90927
|
|
force_rgl> df(natom) 1.58480 0.76981 -0.14773
|
|
5005.0000 -123.26338 -116.45318 6.81020 2.53823 -115.54314 889.08857
|
|
5010.0000 -123.03694 -117.82936 5.20758 2.38662 -117.62810 799.72494
|
|
5015.0000 -123.44545 -116.98726 6.45819 2.42004 -117.16855 813.15098
|
|
5020.0000 -122.17293 -116.68027 5.49266 2.48492 -116.27622 888.61577
|
|
5025.0000 -123.10352 -117.69779 5.40573 2.42279 -117.13064 818.84787
|
|
5030.0000 -121.94612 -115.11214 6.83398 2.47072 -116.47150 863.69283
|
|
5035.0000 -121.98802 -115.30012 6.68790 2.54215 -115.48927 887.67841
|
|
5040.0000 -123.09735 -117.12919 5.96816 2.44919 -116.76765 861.74718
|
|
5045.0000 -121.62430 -116.58908 5.03522 2.46049 -116.61217 849.89525
|
|
5050.0000 -122.58305 -116.61729 5.96576 2.49118 -116.19022 881.34503
|
|
5055.0000 -122.53076 -115.98602 6.54474 2.46474 -116.55384 868.90484
|
|
5060.0000 -119.85943 -113.85633 6.00309 2.61231 -114.52440 920.93503
|
|
5065.0000 -122.88995 -116.63625 6.25370 2.59113 -114.81562 919.39496
|
|
5070.0000 -121.80148 -117.18322 4.61826 2.42296 -117.12837 824.62049
|
|
5075.0000 -122.67810 -117.86596 4.81214 2.42071 -117.15935 817.28977
|
|
5080.0000 -122.93497 -117.56628 5.36869 2.41292 -117.26649 796.10196
|
|
5085.0000 -122.17553 -117.10221 5.07332 2.41873 -117.18658 828.95099
|
|
5090.0000 -121.31787 -116.65127 4.66660 2.39514 -117.51092 757.75623
|
|
5095.0000 -121.96620 -116.15945 5.80675 2.49017 -116.20401 864.95382
|
|
5100.0000 -121.19982 -115.56046 5.63936 2.49665 -116.11492 870.70479
|
|
5105.0000 -120.86922 -113.80757 7.06165 2.59003 -114.83079 951.51435
|
|
5110.0000 -120.81354 -114.98839 5.82515 2.59108 -114.81630 947.36710
|
|
5115.0000 -122.85975 -115.90323 6.95652 2.56037 -115.23862 940.67944
|
|
5120.0000 -122.54498 -117.40283 5.14214 2.44165 -116.87131 835.24906
|
|
5125.0000 -121.60313 -116.54019 5.06294 2.37617 -117.77186 787.99215
|
|
5130.0000 -122.40936 -117.40023 5.00913 2.39652 -117.49203 763.17832
|
|
5135.0000 -124.32439 -117.01762 7.30676 2.37091 -117.84412 779.11219
|
|
5140.0000 -121.24425 -116.97732 4.26693 2.40460 -117.38088 801.10850
|
|
5145.0000 -122.55110 -115.69062 6.86048 2.45599 -116.67417 812.33288
|
|
5150.0000 -121.55802 -115.36623 6.19179 2.53575 -115.57729 878.50669
|
|
5155.0000 -120.65933 -115.66745 4.99188 2.49640 -116.11845 894.41668
|
|
5160.0000 -122.03331 -116.57311 5.46020 2.49139 -116.18725 828.08574
|
|
5165.0000 -122.59012 -117.60990 4.98022 2.38587 -117.63850 775.58626
|
|
5170.0000 -122.05854 -116.72894 5.32960 2.40177 -117.41972 830.65982
|
|
5175.0000 -121.72059 -117.20074 4.51985 2.43926 -116.90423 849.97205
|
|
5180.0000 -121.61423 -115.20008 6.41415 2.45645 -116.66783 838.56048
|
|
5185.0000 -121.56809 -114.95023 6.61786 2.52973 -115.65999 909.53256
|
|
5190.0000 -122.26897 -117.44057 4.82841 2.49483 -116.14001 888.62080
|
|
5195.0000 -123.37318 -117.45000 5.92319 2.40519 -117.37278 775.86732
|
|
5200.0000 -122.57698 -116.83083 5.74615 2.43589 -116.95060 838.46494
|
|
5205.0000 -122.35987 -117.05857 5.30130 2.41376 -117.25489 852.57794
|
|
5210.0000 -122.58071 -116.48145 6.09926 2.46419 -116.56130 828.20422
|
|
5215.0000 -121.82691 -117.38436 4.44255 2.42109 -117.15408 805.03021
|
|
5220.0000 -122.48844 -116.64528 5.84315 2.45119 -116.74019 819.16381
|
|
5225.0000 -122.55039 -116.43745 6.11295 2.48799 -116.23403 862.73173
|
|
5230.0000 -123.80802 -117.97106 5.83696 2.40003 -117.44373 808.12284
|
|
5235.0000 -121.88069 -116.47345 5.40724 2.38548 -117.64385 782.18985
|
|
5240.0000 -120.62842 -114.15604 6.47238 2.48554 -116.26769 830.54437
|
|
5245.0000 -122.82166 -117.86192 4.95975 2.48571 -116.26533 879.13716
|
|
5250.0000 -122.99021 -116.89265 6.09756 2.44358 -116.84484 830.57321
|
|
MELTING PROCESS: loop number 22 T-loop= 884.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 884.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.01351 2.36062 0.16539
|
|
force_rgl> df(natom) -2.97353 -0.96609 -0.28012
|
|
5255.0000 -121.49092 -115.91784 5.57308 2.47743 -116.37928 872.51163
|
|
5260.0000 -121.00856 -115.40724 5.60132 2.54743 -115.41666 888.39531
|
|
5265.0000 -122.72029 -116.90781 5.81248 2.46051 -116.61192 852.50979
|
|
5270.0000 -120.44403 -114.59195 5.85208 2.48709 -116.24641 862.37015
|
|
5275.0000 -121.93824 -115.01551 6.92273 2.53925 -115.52906 897.55603
|
|
5280.0000 -121.98757 -115.70578 6.28179 2.56892 -115.12109 932.16976
|
|
5285.0000 -121.15794 -115.82382 5.33412 2.49215 -116.17678 911.94156
|
|
5290.0000 -121.80605 -116.41929 5.38676 2.49370 -116.15552 879.77664
|
|
5295.0000 -122.51649 -116.84066 5.67583 2.44512 -116.82367 809.67683
|
|
5300.0000 -122.32473 -116.42049 5.90425 2.43355 -116.98279 796.28511
|
|
5305.0000 -121.11328 -115.86539 5.24788 2.58093 -114.95587 896.96342
|
|
5310.0000 -121.12333 -115.95533 5.16799 2.51838 -115.81604 861.97824
|
|
5315.0000 -121.82145 -116.31477 5.50668 2.49191 -116.18017 880.93261
|
|
5320.0000 -122.06355 -116.99629 5.06726 2.46253 -116.58415 837.73476
|
|
5325.0000 -121.62732 -114.79765 6.82967 2.55367 -115.33084 933.99483
|
|
5330.0000 -121.26150 -115.47556 5.78594 2.55303 -115.33954 896.79892
|
|
5335.0000 -120.73911 -114.38220 6.35691 2.58646 -114.87989 939.53982
|
|
5340.0000 -121.88347 -115.91689 5.96658 2.56169 -115.22044 911.61770
|
|
5345.0000 -121.75654 -115.89132 5.86522 2.49458 -116.14338 879.08019
|
|
5350.0000 -121.09599 -115.08616 6.00983 2.55253 -115.34652 905.00017
|
|
5355.0000 -119.70614 -113.54015 6.16599 2.62170 -114.39520 945.86137
|
|
5360.0000 -122.31363 -116.35672 5.95691 2.50892 -115.94622 887.84227
|
|
5365.0000 -121.72724 -115.43040 6.29684 2.53586 -115.57577 911.07819
|
|
5370.0000 -119.97397 -113.52846 6.44551 2.61246 -114.52221 973.87572
|
|
5375.0000 -122.13582 -116.71577 5.42005 2.55529 -115.30845 886.31719
|
|
5380.0000 -121.42058 -116.19227 5.22831 2.48231 -116.31219 865.09532
|
|
5385.0000 -121.83070 -116.70078 5.12992 2.48305 -116.30199 856.64231
|
|
5390.0000 -120.85667 -115.16698 5.68969 2.45994 -116.61985 877.98341
|
|
5395.0000 -120.89631 -115.67196 5.22435 2.50050 -116.06204 905.41134
|
|
5400.0000 -122.81944 -117.58820 5.23124 2.43899 -116.90784 869.50652
|
|
5405.0000 -121.64947 -115.24172 6.40775 2.49335 -116.16030 895.95560
|
|
5410.0000 -120.60108 -115.50455 5.09654 2.55222 -115.35071 852.65353
|
|
5415.0000 -120.94842 -114.71309 6.23533 2.57280 -115.06765 936.06119
|
|
5420.0000 -121.52649 -115.33710 6.18938 2.56939 -115.11455 921.92098
|
|
5425.0000 -122.34356 -117.14265 5.20091 2.48399 -116.28898 838.15695
|
|
5430.0000 -121.46767 -115.63567 5.83199 2.49314 -116.16328 875.74209
|
|
5435.0000 -121.40108 -115.03096 6.37012 2.54224 -115.48798 896.78665
|
|
5440.0000 -121.31470 -116.21631 5.09838 2.53949 -115.52574 915.24135
|
|
5445.0000 -123.35778 -116.69529 6.66249 2.49524 -116.13436 871.21575
|
|
5450.0000 -121.57395 -115.93828 5.63567 2.47440 -116.42091 861.70511
|
|
5455.0000 -121.03561 -114.75501 6.28060 2.56335 -115.19760 968.86999
|
|
5460.0000 -121.17383 -115.80700 5.36684 2.53753 -115.55280 875.08014
|
|
5465.0000 -122.11132 -115.90139 6.20993 2.46624 -116.53317 838.48459
|
|
5470.0000 -119.47027 -114.66368 4.80658 2.54143 -115.49905 902.26978
|
|
5475.0000 -121.70114 -116.25160 5.44954 2.51426 -115.87271 874.60926
|
|
5480.0000 -122.84577 -118.15224 4.69353 2.45965 -116.62375 836.58166
|
|
5485.0000 -122.13186 -117.03602 5.09584 2.42395 -117.11472 866.35243
|
|
5490.0000 -122.18567 -116.38827 5.79740 2.38885 -117.59744 812.99106
|
|
5495.0000 -125.04948 -119.18988 5.85960 2.37702 -117.76011 785.86773
|
|
5500.0000 -123.46524 -117.43027 6.03497 2.37794 -117.74745 784.44316
|
|
MELTING PROCESS: loop number 23 T-loop= 909.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 909.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.19643 1.21812 1.85206
|
|
force_rgl> df(natom) 1.37074 0.01718 -0.37644
|
|
5505.0000 -122.90180 -118.76369 4.13811 2.33229 -118.37533 738.62012
|
|
5510.0000 -121.43977 -115.88993 5.54984 2.41907 -117.18182 799.98534
|
|
5515.0000 -120.76995 -115.33436 5.43559 2.47515 -116.41060 854.38537
|
|
5520.0000 -122.31907 -116.20884 6.11023 2.50949 -115.93833 903.29235
|
|
5525.0000 -121.04240 -114.26011 6.78229 2.49873 -116.08638 899.33172
|
|
5530.0000 -120.22544 -113.89944 6.32600 2.59618 -114.74617 920.73744
|
|
5535.0000 -120.23853 -114.07544 6.16309 2.63738 -114.17953 970.74840
|
|
5540.0000 -122.72275 -115.93265 6.79010 2.55897 -115.25796 939.88580
|
|
5545.0000 -120.94569 -115.56047 5.38521 2.55552 -115.30530 914.92133
|
|
5550.0000 -121.80361 -117.47541 4.32820 2.47508 -116.41162 843.76867
|
|
5555.0000 -122.56642 -115.76845 6.79797 2.49696 -116.11063 881.30284
|
|
5560.0000 -123.28036 -116.85855 6.42181 2.50878 -115.94817 877.56738
|
|
5565.0000 -120.40308 -114.04796 6.35512 2.51498 -115.86284 901.94861
|
|
5570.0000 -121.66729 -115.36543 6.30186 2.54750 -115.41567 945.85857
|
|
5575.0000 -120.63222 -114.34665 6.28557 2.57117 -115.09011 952.05190
|
|
5580.0000 -119.79122 -112.77091 7.02032 2.69419 -113.39834 986.81975
|
|
5585.0000 -119.79018 -113.48668 6.30350 2.70044 -113.31233 1022.17024
|
|
5590.0000 -120.96119 -115.72436 5.23683 2.60027 -114.68995 925.29310
|
|
5595.0000 -121.77420 -115.07513 6.69907 2.55708 -115.28388 911.16056
|
|
5600.0000 -122.63360 -117.56713 5.06646 2.52621 -115.70841 901.12789
|
|
5605.0000 -122.30763 -116.86572 5.44191 2.41945 -117.17658 826.59268
|
|
5610.0000 -122.54017 -115.72349 6.81668 2.50375 -116.01723 874.61845
|
|
5615.0000 -120.96349 -115.81457 5.14892 2.46850 -116.50213 823.93367
|
|
5620.0000 -121.07148 -114.95579 6.11569 2.57473 -115.04112 896.14992
|
|
5625.0000 -120.70012 -114.67103 6.02909 2.58683 -114.87470 918.60875
|
|
5630.0000 -122.56741 -117.03095 5.53646 2.54645 -115.43004 908.11063
|
|
5635.0000 -121.45313 -116.39329 5.05984 2.39458 -117.51866 813.39594
|
|
5640.0000 -121.24185 -115.95053 5.29132 2.47836 -116.36643 877.28417
|
|
5645.0000 -120.06295 -113.02542 7.03753 2.59977 -114.69672 970.14098
|
|
5650.0000 -120.67214 -114.39430 6.27784 2.65527 -113.93354 1011.39245
|
|
5655.0000 -121.81082 -116.46510 5.34572 2.55211 -115.35227 929.45577
|
|
5660.0000 -122.35292 -115.78080 6.57212 2.50162 -116.04656 898.13508
|
|
5665.0000 -120.83873 -116.31656 4.52217 2.50409 -116.01269 863.48220
|
|
5670.0000 -122.31061 -115.22241 7.08820 2.54571 -115.44027 878.66752
|
|
5675.0000 -121.12303 -115.65033 5.47270 2.52978 -115.65936 919.67285
|
|
5680.0000 -121.75488 -114.93750 6.81738 2.63856 -114.16336 999.61473
|
|
5685.0000 -123.13130 -116.96445 6.16684 2.51040 -115.92588 904.32954
|
|
5690.0000 -121.85005 -115.57156 6.27849 2.47831 -116.36710 882.45541
|
|
5695.0000 -123.21333 -117.88703 5.32631 2.49438 -116.14615 853.84051
|
|
5700.0000 -121.90105 -115.84476 6.05629 2.47562 -116.40410 857.14280
|
|
5705.0000 -120.64004 -113.76958 6.87046 2.58578 -114.88923 964.04866
|
|
5710.0000 -120.91558 -115.39898 5.51660 2.59686 -114.73676 929.65076
|
|
5715.0000 -121.19315 -114.78929 6.40387 2.55187 -115.35549 943.01798
|
|
5720.0000 -121.23786 -115.53452 5.70334 2.57800 -114.99612 915.52291
|
|
5725.0000 -121.16396 -114.70366 6.46030 2.54948 -115.38845 907.73385
|
|
5730.0000 -120.82746 -114.30249 6.52497 2.60931 -114.56558 970.46198
|
|
5735.0000 -121.74057 -116.53557 5.20500 2.55951 -115.25040 926.10260
|
|
5740.0000 -120.12661 -113.18012 6.94649 2.57067 -115.09703 925.50035
|
|
5745.0000 -121.89695 -116.65552 5.24143 2.56555 -115.16744 940.33732
|
|
5750.0000 -120.45830 -114.08466 6.37364 2.57117 -115.09014 926.73159
|
|
MELTING PROCESS: loop number 24 T-loop= 934.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 934.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.49617 0.43888 -2.06962
|
|
force_rgl> df(natom) -5.19249 -4.23006 -2.59048
|
|
5755.0000 -121.19654 -114.67174 6.52480 2.58718 -114.86991 892.27507
|
|
5760.0000 -120.99385 -115.39591 5.59794 2.60442 -114.63283 949.25401
|
|
5765.0000 -120.33264 -114.52834 5.80430 2.57611 -115.02223 930.92714
|
|
5770.0000 -121.17920 -113.95717 7.22202 2.64127 -114.12610 970.36265
|
|
5775.0000 -121.07388 -115.86314 5.21074 2.59960 -114.69907 931.80690
|
|
5780.0000 -122.23481 -115.95942 6.27539 2.52820 -115.68103 921.02491
|
|
5785.0000 -122.38779 -113.89983 8.48796 2.59858 -114.71322 953.44726
|
|
5790.0000 -120.84197 -114.90804 5.93393 2.65270 -113.96881 1004.97302
|
|
5795.0000 -120.98827 -114.24542 6.74285 2.59346 -114.78357 927.73944
|
|
5800.0000 -120.73449 -115.33133 5.40316 2.67220 -113.70066 1016.83591
|
|
5805.0000 -122.45701 -116.07434 6.38267 2.44837 -116.77893 830.48458
|
|
5810.0000 -121.10469 -115.28697 5.81772 2.48986 -116.20831 862.94621
|
|
5815.0000 -120.40244 -114.80877 5.59367 2.55151 -115.36055 888.39723
|
|
5820.0000 -119.50508 -113.89919 5.60589 2.61785 -114.44821 945.80673
|
|
5825.0000 -122.03924 -116.74554 5.29370 2.58673 -114.87606 938.52066
|
|
5830.0000 -121.50020 -115.28579 6.21441 2.46804 -116.50837 868.14866
|
|
5835.0000 -120.08049 -113.95737 6.12313 2.60533 -114.62033 954.79334
|
|
5840.0000 -121.84075 -115.55769 6.28307 2.59990 -114.69500 919.41380
|
|
5845.0000 -121.77094 -116.29933 5.47162 2.53961 -115.52414 896.85810
|
|
5850.0000 -121.46902 -115.41151 6.05752 2.49179 -116.18177 895.22105
|
|
5855.0000 -121.53195 -115.36727 6.16468 2.58924 -114.84158 921.70903
|
|
5860.0000 -120.60856 -113.21669 7.39187 2.63371 -114.23010 975.84877
|
|
5865.0000 -120.73569 -113.46667 7.26901 2.69927 -113.32846 1068.24879
|
|
5870.0000 -121.08566 -114.88218 6.20349 2.64298 -114.10258 949.87833
|
|
5875.0000 -120.46677 -115.61844 4.84833 2.55723 -115.28178 888.35943
|
|
5880.0000 -121.24552 -114.64421 6.60131 2.55729 -115.28100 930.31975
|
|
5885.0000 -121.63615 -116.39210 5.24404 2.56320 -115.19971 897.44854
|
|
5890.0000 -121.73028 -115.44766 6.28262 2.49461 -116.14302 862.49554
|
|
5895.0000 -121.65073 -115.59500 6.05573 2.53051 -115.64931 923.04422
|
|
5900.0000 -121.63458 -116.42289 5.21169 2.45595 -116.67463 828.91620
|
|
5905.0000 -121.52663 -115.82137 5.70526 2.50478 -116.00308 873.52464
|
|
5910.0000 -121.56686 -114.57005 6.99681 2.57560 -115.02924 939.20978
|
|
5915.0000 -120.66992 -113.59018 7.07974 2.64997 -114.00646 964.19702
|
|
5920.0000 -120.13471 -113.12108 7.01362 2.68947 -113.46324 1016.29889
|
|
5925.0000 -119.49600 -113.80856 5.68745 2.67769 -113.62516 1028.82019
|
|
5930.0000 -119.55995 -113.63459 5.92535 2.64596 -114.06153 957.12060
|
|
5935.0000 -122.31734 -114.91525 7.40209 2.55843 -115.26527 934.37150
|
|
5940.0000 -121.01563 -114.90543 6.11020 2.63938 -114.15208 1013.77832
|
|
5945.0000 -120.85421 -114.29032 6.56388 2.65116 -113.99011 1003.05426
|
|
5950.0000 -121.65949 -115.86584 5.79365 2.53606 -115.57298 879.91609
|
|
5955.0000 -120.67843 -114.76632 5.91212 2.55589 -115.30031 901.33517
|
|
5960.0000 -120.64914 -114.73625 5.91289 2.57341 -115.05933 960.56727
|
|
5965.0000 -120.96669 -113.82588 7.14081 2.58513 -114.89806 956.10579
|
|
5970.0000 -119.95361 -113.41918 6.53443 2.70807 -113.20738 1003.12185
|
|
5975.0000 -119.21621 -113.57609 5.64012 2.71106 -113.16631 1069.50250
|
|
5980.0000 -119.75601 -113.39406 6.36195 2.69811 -113.34438 1002.00144
|
|
5985.0000 -121.43848 -114.36731 7.07116 2.60162 -114.67139 965.12299
|
|
5990.0000 -121.82167 -115.47912 6.34255 2.58151 -114.94793 930.06175
|
|
5995.0000 -122.03305 -115.25449 6.77856 2.55017 -115.37891 906.71968
|
|
6000.0000 -121.79351 -115.75733 6.03618 2.54032 -115.51444 925.85779
|
|
MELTING PROCESS: loop number 25 T-loop= 959.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 959.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.07566 -1.11332 -2.59125
|
|
force_rgl> df(natom) 4.61016 -1.32221 0.46496
|
|
6005.0000 -121.88376 -114.87071 7.01305 2.59425 -114.77267 954.05528
|
|
6010.0000 -121.33658 -114.68049 6.65609 2.59059 -114.82308 972.07280
|
|
6015.0000 -120.90034 -115.47912 5.42122 2.55277 -115.34313 907.30863
|
|
6020.0000 -119.97353 -116.08482 3.88871 2.59518 -114.75996 918.65464
|
|
6025.0000 -121.73545 -115.48694 6.24851 2.54723 -115.41941 892.53841
|
|
6030.0000 -118.84309 -113.72415 5.11894 2.59138 -114.81221 955.44423
|
|
6035.0000 -120.49359 -115.33107 5.16252 2.59408 -114.77502 962.47419
|
|
6040.0000 -122.80206 -115.47164 7.33042 2.52713 -115.69579 899.71448
|
|
6045.0000 -120.62107 -113.93048 6.69059 2.64433 -114.08404 963.77913
|
|
6050.0000 -121.20871 -115.29902 5.90969 2.57539 -115.03207 925.86733
|
|
6055.0000 -121.87654 -114.71539 7.16115 2.56012 -115.24211 905.45355
|
|
6060.0000 -120.29402 -113.24385 7.05018 2.74598 -112.68602 1037.60285
|
|
6065.0000 -120.65344 -113.66086 6.99258 2.62670 -114.32642 1015.96621
|
|
6070.0000 -119.31108 -113.55994 5.75114 2.70236 -113.28596 1044.12340
|
|
6075.0000 -120.76749 -114.89770 5.86978 2.61908 -114.43118 971.64694
|
|
6080.0000 -120.32619 -114.15043 6.17576 2.66321 -113.82431 1004.25672
|
|
6085.0000 -121.16492 -115.23232 5.93260 2.54374 -115.46740 901.82558
|
|
6090.0000 -121.39336 -115.26208 6.13128 2.52160 -115.77177 893.39472
|
|
6095.0000 -121.61264 -115.57981 6.03283 2.52125 -115.77657 884.56106
|
|
6100.0000 -120.01788 -113.29669 6.72119 2.59360 -114.78170 942.39271
|
|
6105.0000 -120.63822 -114.51583 6.12239 2.61457 -114.49329 923.17971
|
|
6110.0000 -120.11931 -114.04931 6.07000 2.62107 -114.40391 983.58744
|
|
6115.0000 -122.45140 -115.31955 7.13185 2.56216 -115.21402 921.64413
|
|
6120.0000 -119.48321 -113.26774 6.21548 2.59347 -114.78341 955.32440
|
|
6125.0000 -119.89910 -113.89575 6.00335 2.64667 -114.05174 991.34570
|
|
6130.0000 -120.59676 -114.49282 6.10394 2.57148 -115.08581 935.57798
|
|
6135.0000 -120.77569 -114.93863 5.83706 2.62065 -114.40964 956.53907
|
|
6140.0000 -119.45373 -113.62695 5.82678 2.62627 -114.33235 958.23104
|
|
6145.0000 -119.10957 -112.60894 6.50063 2.64042 -114.13773 969.75130
|
|
6150.0000 -120.97454 -114.76363 6.21091 2.71092 -113.16820 1021.65480
|
|
6155.0000 -122.32066 -116.78335 5.53731 2.49911 -116.08112 889.12306
|
|
6160.0000 -120.67131 -114.95266 5.71865 2.55532 -115.30808 946.99776
|
|
6165.0000 -120.64713 -114.30877 6.33836 2.57427 -115.04742 934.00687
|
|
6170.0000 -121.52766 -114.78793 6.73973 2.62026 -114.41494 947.24692
|
|
6175.0000 -122.53920 -116.55465 5.98455 2.56085 -115.23200 911.13037
|
|
6180.0000 -122.72650 -116.62389 6.10261 2.45704 -116.65962 815.72255
|
|
6185.0000 -121.99155 -115.97865 6.01290 2.51858 -115.81333 907.00537
|
|
6190.0000 -122.66378 -116.04987 6.61391 2.54458 -115.45574 919.14011
|
|
6195.0000 -121.46285 -115.50594 5.95692 2.56311 -115.20096 943.86233
|
|
6200.0000 -122.44524 -116.01988 6.42536 2.53769 -115.55060 893.14924
|
|
6205.0000 -121.26116 -115.26273 5.99843 2.53134 -115.63781 906.35249
|
|
6210.0000 -119.92738 -112.60950 7.31788 2.58017 -114.96627 919.88767
|
|
6215.0000 -121.95629 -115.18625 6.77004 2.68234 -113.56128 1048.10446
|
|
6220.0000 -120.09833 -114.23014 5.86820 2.63142 -114.26156 984.22073
|
|
6225.0000 -121.25411 -115.54856 5.70555 2.60676 -114.60070 965.85942
|
|
6230.0000 -120.23999 -113.63503 6.60496 2.63837 -114.16592 979.10659
|
|
6235.0000 -119.78339 -113.34933 6.43406 2.65489 -113.93882 988.44654
|
|
6240.0000 -120.80446 -113.36061 7.44384 2.66175 -113.84437 958.84854
|
|
6245.0000 -118.97722 -112.83541 6.14181 2.74572 -112.68955 1056.16558
|
|
6250.0000 -120.55359 -114.83287 5.72072 2.71827 -113.06711 1048.66933
|
|
MELTING PROCESS: loop number 26 T-loop= 984.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 984.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.47851 2.74082 -0.34114
|
|
force_rgl> df(natom) -2.04599 -0.65714 0.47447
|
|
6255.0000 -119.47386 -113.02794 6.44593 2.66344 -113.82118 1013.07330
|
|
6260.0000 -121.12686 -115.42439 5.70247 2.63840 -114.16556 970.63943
|
|
6265.0000 -121.16632 -114.16359 7.00273 2.58894 -114.84570 921.48473
|
|
6270.0000 -121.08195 -114.02281 7.05914 2.69355 -113.40706 1001.63602
|
|
6275.0000 -120.26251 -113.19028 7.07223 2.64079 -114.13261 983.69225
|
|
6280.0000 -121.59079 -114.82466 6.76612 2.62686 -114.32426 1016.00387
|
|
6285.0000 -121.69257 -114.45679 7.23578 2.57216 -115.07650 938.76396
|
|
6290.0000 -121.58585 -114.43389 7.15196 2.64075 -114.13327 998.72614
|
|
6295.0000 -120.50854 -115.46298 5.04557 2.49358 -116.15713 887.61887
|
|
6300.0000 -120.81157 -113.73016 7.08141 2.61160 -114.53415 976.18040
|
|
6305.0000 -120.70271 -114.56733 6.13537 2.62295 -114.37799 993.88484
|
|
6310.0000 -118.76488 -113.87082 4.89406 2.65553 -113.92995 966.98570
|
|
6315.0000 -119.27161 -112.41927 6.85234 2.69181 -113.43104 1015.36898
|
|
6320.0000 -119.78751 -112.83183 6.95568 2.84419 -111.33537 1142.94617
|
|
6325.0000 -119.52495 -113.70294 5.82201 2.68413 -113.53665 983.47938
|
|
6330.0000 -121.47082 -113.78441 7.68641 2.67895 -113.60782 1004.07823
|
|
6335.0000 -120.26667 -114.39055 5.87613 2.65247 -113.97203 1009.01448
|
|
6340.0000 -121.46871 -115.31577 6.15294 2.57465 -115.04220 945.28381
|
|
6345.0000 -121.40834 -115.34476 6.06358 2.57470 -115.04161 942.56583
|
|
6350.0000 -119.94691 -113.19724 6.74967 2.59097 -114.81787 955.18184
|
|
6355.0000 -120.24832 -113.94245 6.30587 2.64199 -114.11616 970.41281
|
|
6360.0000 -119.95769 -113.33870 6.61899 2.65308 -113.96369 962.64864
|
|
6365.0000 -119.40865 -113.52780 5.88085 2.68303 -113.55171 1010.03323
|
|
6370.0000 -120.94276 -114.29165 6.65111 2.65640 -113.91796 989.62009
|
|
6375.0000 -120.36258 -114.25206 6.11052 2.62806 -114.30770 980.93464
|
|
6380.0000 -118.70786 -114.14868 4.55918 2.60771 -114.58762 956.55806
|
|
6385.0000 -122.83818 -115.78766 7.05052 2.57847 -114.98978 927.40546
|
|
6390.0000 -120.34759 -112.75639 7.59120 2.61028 -114.55228 973.78184
|
|
6395.0000 -119.38746 -113.02893 6.35853 2.73460 -112.84253 1039.78231
|
|
6400.0000 -118.87387 -112.72959 6.14428 2.73145 -112.88586 1062.33485
|
|
6405.0000 -119.34749 -113.14442 6.20307 2.68755 -113.48966 1015.90282
|
|
6410.0000 -119.63344 -113.35260 6.28084 2.66474 -113.80326 981.37167
|
|
6415.0000 -120.96370 -112.86269 8.10101 2.70655 -113.22830 1022.82964
|
|
6420.0000 -120.56344 -113.17693 7.38652 2.68742 -113.49142 1004.27689
|
|
6425.0000 -119.14311 -113.10826 6.03485 2.72318 -112.99954 1046.25909
|
|
6430.0000 -121.50376 -114.73615 6.76761 2.66637 -113.78081 995.17545
|
|
6435.0000 -120.71810 -113.99374 6.72436 2.59233 -114.79917 962.29148
|
|
6440.0000 -121.34670 -114.41995 6.92675 2.63585 -114.20056 984.40797
|
|
6445.0000 -120.83931 -114.76615 6.07316 2.57011 -115.10465 937.85745
|
|
6450.0000 -121.20567 -115.20420 6.00146 2.55486 -115.31438 954.35564
|
|
6455.0000 -121.01935 -114.70928 6.31007 2.60218 -114.66366 980.14306
|
|
6460.0000 -120.71040 -114.10006 6.61034 2.68239 -113.56055 978.64913
|
|
6465.0000 -121.58256 -113.50558 8.07698 2.65151 -113.98523 1012.14167
|
|
6470.0000 -121.20725 -115.47381 5.73344 2.67018 -113.72847 1028.00948
|
|
6475.0000 -122.56461 -116.67571 5.88890 2.51036 -115.92638 881.18260
|
|
6480.0000 -121.99049 -115.91473 6.07576 2.48819 -116.23135 879.80591
|
|
6485.0000 -120.72620 -114.27306 6.45314 2.59496 -114.76300 945.74067
|
|
6490.0000 -122.56648 -116.45602 6.11045 2.54688 -115.42416 900.14473
|
|
6495.0000 -121.20719 -114.95296 6.25423 2.51539 -115.85727 868.81386
|
|
6500.0000 -120.03900 -113.40123 6.63777 2.64748 -114.04066 972.68523
|
|
MELTING PROCESS: loop number 27 T-loop= 1009.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1009.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.72440 -0.25002 4.36830
|
|
force_rgl> df(natom) 2.72509 -0.43892 2.34785
|
|
6505.0000 -120.74152 -113.82551 6.91601 2.67351 -113.68269 957.36519
|
|
6510.0000 -120.30538 -113.52664 6.77874 2.65223 -113.97535 1016.76602
|
|
6515.0000 -120.10051 -114.48699 5.61352 2.62366 -114.36818 949.39856
|
|
6520.0000 -119.90106 -113.12462 6.77644 2.64090 -114.13118 1003.78868
|
|
6525.0000 -120.06052 -112.96727 7.09325 2.71899 -113.05728 1065.36878
|
|
6530.0000 -119.00764 -112.80586 6.20178 2.76054 -112.48585 1086.96907
|
|
6535.0000 -119.56322 -112.44567 7.11756 2.77831 -112.24141 1048.99561
|
|
6540.0000 -119.08084 -112.66702 6.41381 2.76174 -112.46928 1051.40652
|
|
6545.0000 -118.89767 -112.05587 6.84180 2.74592 -112.68682 1002.71998
|
|
6550.0000 -119.75019 -113.01037 6.73982 2.71714 -113.08266 1043.95685
|
|
6555.0000 -121.23854 -114.88467 6.35387 2.62785 -114.31059 936.80485
|
|
6560.0000 -119.94781 -112.31730 7.63051 2.62433 -114.35906 969.92005
|
|
6565.0000 -120.70230 -113.58038 7.12193 2.74038 -112.76306 1026.81131
|
|
6570.0000 -120.63453 -114.14122 6.49331 2.60493 -114.62587 980.60744
|
|
6575.0000 -121.20588 -113.64362 7.56227 2.62531 -114.34555 986.52243
|
|
6580.0000 -118.63732 -113.00344 5.63388 2.64212 -114.11439 953.88281
|
|
6585.0000 -119.20152 -113.41202 5.78950 2.69803 -113.34542 1013.84616
|
|
6590.0000 -120.30386 -113.43264 6.87122 2.69517 -113.38480 1051.86075
|
|
6595.0000 -119.78616 -112.07304 7.71312 2.77081 -112.34459 1069.32884
|
|
6600.0000 -120.00024 -113.54862 6.45162 2.73823 -112.79258 1064.61006
|
|
6605.0000 -119.96794 -113.16171 6.80623 2.61654 -114.46615 1016.95770
|
|
6610.0000 -120.21453 -113.79799 6.41655 2.73930 -112.77796 1068.95198
|
|
6615.0000 -120.80158 -114.38701 6.41457 2.64965 -114.01082 971.83547
|
|
6620.0000 -120.83881 -113.99737 6.84145 2.68190 -113.56724 987.32721
|
|
6625.0000 -121.57375 -114.37133 7.20241 2.64550 -114.06784 980.42666
|
|
6630.0000 -121.24527 -114.33448 6.91080 2.58588 -114.88776 960.48581
|
|
6635.0000 -120.63777 -115.71418 4.92359 2.60085 -114.68190 936.08236
|
|
6640.0000 -120.95958 -112.97865 7.98093 2.63449 -114.21933 980.17527
|
|
6645.0000 -119.04423 -113.02381 6.02042 2.75468 -112.56640 1092.81991
|
|
6650.0000 -118.22597 -112.58318 5.64279 2.76420 -112.43547 1043.29551
|
|
6655.0000 -120.27740 -113.45579 6.82161 2.67238 -113.69824 1011.40474
|
|
6660.0000 -120.50617 -114.46304 6.04312 2.63068 -114.27172 978.91276
|
|
6665.0000 -119.01197 -113.27246 5.73951 2.68660 -113.50264 1017.55256
|
|
6670.0000 -120.37514 -112.76048 7.61466 2.69047 -113.44948 1023.16217
|
|
6675.0000 -118.54704 -112.28016 6.26688 2.76196 -112.46631 1039.02506
|
|
6680.0000 -118.72028 -112.96769 5.75259 2.78282 -112.17942 1045.59460
|
|
6685.0000 -119.69554 -112.35428 7.34126 2.74052 -112.76111 977.94719
|
|
6690.0000 -119.41404 -111.31724 8.09679 2.78579 -112.13856 1083.50018
|
|
6695.0000 -118.80309 -110.23024 8.57285 2.89328 -110.66025 1139.15236
|
|
6700.0000 -119.51269 -112.94210 6.57059 2.75851 -112.51376 1070.09786
|
|
6705.0000 -121.49584 -114.81360 6.68224 2.69428 -113.39704 1041.96233
|
|
6710.0000 -120.27082 -114.70310 5.56772 2.63168 -114.25794 987.91934
|
|
6715.0000 -121.49800 -115.92684 5.57116 2.58423 -114.91055 970.78845
|
|
6720.0000 -119.57939 -113.22190 6.35749 2.66827 -113.75469 1020.87824
|
|
6725.0000 -121.28393 -114.23324 7.05069 2.68203 -113.56557 1006.08377
|
|
6730.0000 -121.20846 -113.63102 7.57743 2.64421 -114.08558 998.99293
|
|
6735.0000 -120.25148 -113.57956 6.67192 2.70358 -113.26914 1024.15075
|
|
6740.0000 -119.02615 -111.81946 7.20669 2.70808 -113.20725 1040.40752
|
|
6745.0000 -119.36741 -113.33311 6.03430 2.75263 -112.59455 1060.82113
|
|
6750.0000 -121.19099 -113.81506 7.37593 2.72016 -113.04110 1090.98889
|
|
MELTING PROCESS: loop number 28 T-loop= 1034.0000000000000
|
|
main_MD> interactions number 28 at Temperature= 1034.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.16290 1.99497 1.02279
|
|
force_rgl> df(natom) -1.84271 1.48850 0.72073
|
|
6755.0000 -118.99771 -113.15222 5.84549 2.74519 -112.69692 1064.94422
|
|
6760.0000 -119.26645 -113.09987 6.16658 2.71950 -113.05015 1040.43037
|
|
6765.0000 -119.10635 -111.58758 7.51878 2.76496 -112.42509 1065.39368
|
|
6770.0000 -120.56494 -113.79636 6.76858 2.76427 -112.43448 1071.70564
|
|
6775.0000 -119.88105 -112.92695 6.95411 2.71027 -113.17711 1058.94982
|
|
6780.0000 -121.28629 -114.76598 6.52031 2.74133 -112.74993 1046.72975
|
|
6785.0000 -118.98539 -112.46912 6.51627 2.67253 -113.69619 1027.13887
|
|
6790.0000 -119.91662 -113.28608 6.63054 2.70064 -113.30951 1053.85665
|
|
6795.0000 -119.09494 -112.22035 6.87459 2.77531 -112.28273 1066.33528
|
|
6800.0000 -118.70862 -110.57716 8.13146 2.76182 -112.46821 1102.54003
|
|
6805.0000 -120.79072 -112.82351 7.96721 2.85768 -111.14991 1126.47521
|
|
6810.0000 -119.88423 -112.44189 7.44234 2.76543 -112.41856 1103.63755
|
|
6815.0000 -120.59512 -113.75955 6.83558 2.64536 -114.06987 983.35197
|
|
6820.0000 -118.88759 -112.70722 6.18038 2.75055 -112.62326 1023.69912
|
|
6825.0000 -119.78560 -111.95268 7.83292 2.81608 -111.72196 1132.54722
|
|
6830.0000 -119.34580 -111.79273 7.55307 2.82094 -111.65518 1124.80981
|
|
6835.0000 -121.00093 -113.95906 7.04187 2.71434 -113.12112 1042.05630
|
|
6840.0000 -121.24870 -113.45149 7.79721 2.69553 -113.37986 1064.32533
|
|
6845.0000 -118.86842 -110.73726 8.13115 2.77278 -112.31744 1109.56763
|
|
6850.0000 -118.68426 -111.12382 7.56044 2.85196 -111.22861 1160.75715
|
|
6855.0000 -119.18635 -112.73742 6.44893 2.78251 -112.18362 1121.60921
|
|
6860.0000 -118.94895 -112.34858 6.60038 2.76869 -112.37371 1053.76276
|
|
6865.0000 -120.41141 -113.39502 7.01639 2.75472 -112.56581 1086.05853
|
|
6870.0000 -119.22641 -111.64956 7.57685 2.73899 -112.78221 1064.27294
|
|
6875.0000 -119.64023 -112.96301 6.67722 2.74938 -112.63925 1056.88365
|
|
6880.0000 -121.24564 -114.11175 7.13389 2.68401 -113.53829 1009.17142
|
|
6885.0000 -120.62474 -114.42209 6.20265 2.64466 -114.07950 988.31498
|
|
6890.0000 -118.89875 -113.83922 5.05953 2.68124 -113.57640 1013.61586
|
|
6895.0000 -120.21960 -112.79735 7.42225 2.70116 -113.30239 1049.87406
|
|
6900.0000 -122.07967 -113.53141 8.54826 2.73562 -112.82855 1049.86022
|
|
6905.0000 -120.99766 -115.03957 5.95809 2.66954 -113.73731 964.48107
|
|
6910.0000 -119.63040 -114.07303 5.55738 2.60960 -114.56163 976.78608
|
|
6915.0000 -120.46048 -113.43129 7.02919 2.66655 -113.77839 1042.58587
|
|
6920.0000 -121.33352 -115.25538 6.07814 2.65420 -113.94827 1002.99767
|
|
6925.0000 -119.86907 -114.57489 5.29418 2.60106 -114.67903 940.91721
|
|
6930.0000 -118.83970 -113.39059 5.44911 2.67498 -113.66253 984.89355
|
|
6935.0000 -119.25394 -111.64908 7.60486 2.76112 -112.47782 1061.00328
|
|
6940.0000 -119.07102 -112.43790 6.63311 2.79003 -112.08031 1087.34179
|
|
6945.0000 -120.35107 -112.39571 7.95536 2.78768 -112.11263 1072.08055
|
|
6950.0000 -120.88805 -112.63425 8.25380 2.72961 -112.91123 1045.85204
|
|
6955.0000 -120.27701 -113.36158 6.91543 2.73973 -112.77205 1057.56126
|
|
6960.0000 -120.16614 -112.98928 7.17686 2.60959 -114.56177 958.40879
|
|
6965.0000 -121.79036 -114.91350 6.87686 2.61655 -114.46604 954.42959
|
|
6970.0000 -120.49352 -113.68027 6.81326 2.63716 -114.18260 957.41829
|
|
6975.0000 -120.39832 -114.46035 5.93797 2.66301 -113.82703 990.48814
|
|
6980.0000 -119.83259 -111.95640 7.87619 2.66619 -113.78342 996.46935
|
|
6985.0000 -119.48083 -113.05857 6.42227 2.69099 -113.44230 1011.15672
|
|
6990.0000 -119.91627 -113.14473 6.77153 2.75980 -112.49592 1068.10433
|
|
6995.0000 -118.73001 -111.48462 7.24539 2.79390 -112.02696 1068.54239
|
|
7000.0000 -118.81904 -112.20800 6.61104 2.79984 -111.94530 1081.14668
|
|
MELTING PROCESS: loop number 29 T-loop= 1059.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1059.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.33654 -1.86603 2.09771
|
|
force_rgl> df(natom) 3.77001 3.42944 3.89966
|
|
7005.0000 -119.38461 -112.07101 7.31360 2.78532 -112.14496 1088.45012
|
|
7010.0000 -118.37052 -111.51472 6.85580 2.85566 -111.17761 1130.20315
|
|
7015.0000 -120.25999 -113.30621 6.95378 2.85506 -111.18592 1143.07780
|
|
7020.0000 -118.51295 -112.39076 6.12219 2.72781 -112.93587 1070.46117
|
|
7025.0000 -120.15762 -114.00782 6.14980 2.71401 -113.12567 1059.29765
|
|
7030.0000 -119.34795 -112.73691 6.61104 2.64566 -114.06573 979.77997
|
|
7035.0000 -119.29368 -113.42760 5.86608 2.73467 -112.84164 1054.23201
|
|
7040.0000 -119.81143 -113.11933 6.69211 2.70160 -113.29639 1040.02318
|
|
7045.0000 -119.55249 -112.40870 7.14379 2.76291 -112.45319 1049.79372
|
|
7050.0000 -118.88406 -112.80508 6.07897 2.80155 -111.92180 1100.54089
|
|
7055.0000 -119.82116 -113.16164 6.65952 2.67002 -113.73073 994.27372
|
|
7060.0000 -119.93436 -113.15314 6.78122 2.73943 -112.77614 1044.64255
|
|
7065.0000 -120.12936 -113.38274 6.74662 2.70351 -113.27014 1050.26202
|
|
7070.0000 -119.81077 -114.08498 5.72579 2.69974 -113.32199 1027.28260
|
|
7075.0000 -120.33041 -112.90491 7.42550 2.69741 -113.35397 1034.26755
|
|
7080.0000 -120.66210 -112.95552 7.70658 2.68051 -113.58635 1013.66520
|
|
7085.0000 -119.28828 -112.90518 6.38311 2.73821 -112.79287 1024.43246
|
|
7090.0000 -119.50041 -113.07596 6.42445 2.73742 -112.80370 1062.31904
|
|
7095.0000 -120.15464 -112.78781 7.36683 2.72819 -112.93071 1051.94664
|
|
7100.0000 -119.99601 -113.84378 6.15224 2.67143 -113.71128 993.53928
|
|
7105.0000 -119.97465 -112.16098 7.81367 2.73926 -112.77840 1077.24427
|
|
7110.0000 -119.29665 -111.39426 7.90239 2.82841 -111.55242 1118.59656
|
|
7115.0000 -116.77405 -110.32560 6.44845 2.93598 -110.07301 1240.92369
|
|
7120.0000 -119.16333 -111.48803 7.67530 2.85602 -111.17278 1105.22290
|
|
7125.0000 -119.42968 -111.72891 7.70077 2.79581 -112.00078 1124.88786
|
|
7130.0000 -118.77048 -111.23461 7.53587 2.82813 -111.55628 1089.94274
|
|
7135.0000 -118.56276 -112.01409 6.54867 2.87147 -110.96018 1111.63540
|
|
7140.0000 -118.04631 -111.13061 6.91570 2.83620 -111.44534 1130.48787
|
|
7145.0000 -118.82122 -111.90258 6.91864 2.81995 -111.66879 1112.91267
|
|
7150.0000 -118.19498 -112.18393 6.01105 2.81399 -111.75071 1103.71332
|
|
7155.0000 -119.06073 -112.61315 6.44758 2.83411 -111.47402 1058.14828
|
|
7160.0000 -120.30496 -113.75197 6.55299 2.68544 -113.51863 1021.52319
|
|
7165.0000 -119.84183 -113.31083 6.53100 2.64741 -114.04159 974.46050
|
|
7170.0000 -119.88889 -112.49984 7.38905 2.68530 -113.52056 1009.67899
|
|
7175.0000 -120.69727 -113.30986 7.38741 2.77998 -112.21847 1101.49025
|
|
7180.0000 -121.26490 -114.06892 7.19597 2.64653 -114.05371 980.96113
|
|
7185.0000 -119.95247 -113.66317 6.28930 2.68462 -113.52993 1033.98403
|
|
7190.0000 -121.41575 -112.94042 8.47532 2.71285 -113.14165 1012.59564
|
|
7195.0000 -120.03153 -113.84781 6.18372 2.60962 -114.56131 928.54720
|
|
7200.0000 -121.01325 -113.37499 7.63827 2.63806 -114.17018 1015.99835
|
|
7205.0000 -119.53938 -113.42218 6.11720 2.66876 -113.74801 1012.59115
|
|
7210.0000 -122.51158 -115.97312 6.53846 2.61254 -114.52123 962.84803
|
|
7215.0000 -120.24977 -113.37171 6.87806 2.57631 -115.01939 968.72133
|
|
7220.0000 -121.45645 -115.52732 5.92914 2.66965 -113.73570 1008.08539
|
|
7225.0000 -121.30817 -115.23023 6.07795 2.58964 -114.83613 971.09940
|
|
7230.0000 -120.81137 -114.32338 6.48799 2.57884 -114.98468 944.54792
|
|
7235.0000 -120.60052 -114.25983 6.34069 2.67157 -113.70933 1019.72653
|
|
7240.0000 -122.07195 -115.75964 6.31231 2.60575 -114.61452 986.87359
|
|
7245.0000 -119.48939 -112.29269 7.19669 2.61107 -114.54139 944.41463
|
|
7250.0000 -119.28626 -111.62766 7.65861 2.80453 -111.88085 1092.52824
|
|
MELTING PROCESS: loop number 30 T-loop= 1084.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1084.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.63889 1.49210 0.78453
|
|
force_rgl> df(natom) 1.40392 0.29361 1.96385
|
|
7255.0000 -118.85709 -110.57388 8.28321 2.83364 -111.48046 1103.58461
|
|
7260.0000 -119.48806 -111.46519 8.02287 2.83085 -111.51889 1092.71469
|
|
7265.0000 -119.66985 -113.37409 6.29575 2.76253 -112.45839 1111.64414
|
|
7270.0000 -119.53362 -113.83913 5.69449 2.68172 -113.56976 1019.55735
|
|
7275.0000 -120.66331 -113.00435 7.65897 2.71463 -113.11716 1057.47261
|
|
7280.0000 -119.28639 -112.31479 6.97160 2.73583 -112.82560 1085.06728
|
|
7285.0000 -120.36484 -113.46075 6.90408 2.74016 -112.76610 1059.91689
|
|
7290.0000 -119.82164 -112.19641 7.62523 2.70228 -113.28708 1041.38599
|
|
7295.0000 -117.36573 -111.45177 5.91396 2.83962 -111.39831 1106.08906
|
|
7300.0000 -118.21692 -111.65305 6.56387 2.82042 -111.66226 1084.87655
|
|
7305.0000 -119.27850 -112.22221 7.05629 2.79189 -112.05468 1031.85885
|
|
7310.0000 -119.29363 -111.66876 7.62487 2.83361 -111.48091 1133.33179
|
|
7315.0000 -116.82626 -109.44000 7.38626 2.90828 -110.45405 1186.09602
|
|
7320.0000 -119.24008 -111.65374 7.58635 2.88382 -110.79042 1143.44319
|
|
7325.0000 -117.49886 -109.86528 7.63357 2.98062 -109.45918 1253.39546
|
|
7330.0000 -119.02260 -111.68304 7.33956 2.97705 -109.50822 1190.37019
|
|
7335.0000 -119.45631 -112.02686 7.42945 2.80210 -111.91432 1077.10752
|
|
7340.0000 -117.87499 -110.23686 7.63813 2.86930 -110.99010 1152.89638
|
|
7345.0000 -118.83351 -112.28509 6.54842 2.88024 -110.83965 1186.13313
|
|
7350.0000 -120.23061 -113.69865 6.53196 2.64173 -114.11975 955.98937
|
|
7355.0000 -117.94311 -111.14876 6.79436 2.80144 -111.92335 1083.23191
|
|
7360.0000 -119.73007 -111.59933 8.13074 2.83911 -111.40522 1130.25339
|
|
7365.0000 -118.61979 -109.20191 9.41789 2.84987 -111.25733 1130.47606
|
|
7370.0000 -119.10281 -110.65911 8.44370 2.93935 -110.02668 1195.49376
|
|
7375.0000 -119.30855 -112.18247 7.12608 2.84445 -111.33186 1142.24310
|
|
7380.0000 -118.56691 -112.30404 6.26287 2.75684 -112.53664 1052.39576
|
|
7385.0000 -119.96690 -112.11150 7.85540 2.77522 -112.28392 1045.98074
|
|
7390.0000 -119.11551 -111.00706 8.10845 2.80598 -111.86095 1112.45033
|
|
7395.0000 -119.46444 -110.27463 9.18981 2.92364 -110.24283 1200.98117
|
|
7400.0000 -119.46074 -112.65076 6.80998 2.84439 -111.33265 1129.06567
|
|
7405.0000 -119.10190 -112.45272 6.64918 2.73380 -112.85357 1053.06012
|
|
7410.0000 -120.84502 -113.50449 7.34053 2.77446 -112.29444 1089.76738
|
|
7415.0000 -119.09768 -111.69242 7.40526 2.82336 -111.62192 1074.41624
|
|
7420.0000 -119.15031 -110.93560 8.21471 2.82754 -111.56434 1077.83877
|
|
7425.0000 -120.33596 -111.73420 8.60176 2.83060 -111.52224 1081.82930
|
|
7430.0000 -119.23208 -110.65156 8.58052 2.80252 -111.90850 1126.63834
|
|
7435.0000 -119.28596 -111.20327 8.08269 2.82145 -111.64814 1101.15731
|
|
7440.0000 -118.68927 -111.47189 7.21738 2.89672 -110.61295 1186.05896
|
|
7445.0000 -118.98757 -111.89874 7.08883 2.81266 -111.76906 1152.11043
|
|
7450.0000 -120.70196 -112.98961 7.71236 2.71189 -113.15490 1005.95579
|
|
7455.0000 -118.77665 -111.60874 7.16791 2.77366 -112.30534 1084.12391
|
|
7460.0000 -119.52107 -111.85723 7.66384 2.83226 -111.49951 1148.60693
|
|
7465.0000 -119.76352 -112.33572 7.42780 2.76548 -112.41791 1093.06000
|
|
7470.0000 -120.78570 -114.28744 6.49826 2.72489 -112.97609 1088.84316
|
|
7475.0000 -120.56907 -114.31751 6.25156 2.56899 -115.12010 917.89486
|
|
7480.0000 -119.24640 -112.17789 7.06851 2.72220 -113.01308 1038.62433
|
|
7485.0000 -120.36780 -114.89109 5.47670 2.69338 -113.40937 1030.07717
|
|
7490.0000 -119.74198 -112.82440 6.91758 2.64891 -114.02106 977.94850
|
|
7495.0000 -119.85033 -112.94024 6.91009 2.74175 -112.74428 1095.84243
|
|
7500.0000 -119.90275 -111.60403 8.29871 2.76841 -112.37762 1079.22211
|
|
MELTING PROCESS: loop number 31 T-loop= 1109.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1109.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.87482 0.83274 1.49892
|
|
force_rgl> df(natom) -3.27395 -2.47243 3.59327
|
|
7505.0000 -119.93884 -112.72997 7.20887 2.70184 -113.29312 1006.41211
|
|
7510.0000 -119.34635 -111.78238 7.56397 2.75173 -112.60694 1081.46825
|
|
7515.0000 -120.20144 -111.35039 8.85105 2.77864 -112.23688 1069.04711
|
|
7520.0000 -119.37328 -112.53537 6.83792 2.82307 -111.62586 1159.22448
|
|
7525.0000 -120.82768 -112.20940 8.61828 2.86908 -110.99317 1145.85663
|
|
7530.0000 -118.85150 -111.41134 7.44015 2.75779 -112.52369 1047.84015
|
|
7535.0000 -118.17616 -111.25660 6.91956 2.71365 -113.13068 1025.61063
|
|
7540.0000 -119.37598 -112.44859 6.92739 2.83192 -111.50419 1117.87958
|
|
7545.0000 -119.38343 -111.99624 7.38718 2.80280 -111.90458 1085.63991
|
|
7550.0000 -121.15845 -114.41186 6.74659 2.72568 -112.96525 1049.47725
|
|
7555.0000 -117.68540 -110.15890 7.52650 2.75326 -112.58597 1070.70129
|
|
7560.0000 -118.06736 -111.67032 6.39704 2.90883 -110.44647 1164.81742
|
|
7565.0000 -119.20396 -112.50129 6.70267 2.80934 -111.81467 1072.28542
|
|
7570.0000 -119.28195 -110.28543 8.99652 2.84118 -111.37680 1103.76195
|
|
7575.0000 -118.36125 -111.85129 6.50996 2.79547 -112.00547 1090.77802
|
|
7580.0000 -118.84280 -111.01560 7.82721 2.83886 -111.40868 1119.08135
|
|
7585.0000 -119.27069 -111.71838 7.55231 2.82594 -111.58633 1129.53068
|
|
7590.0000 -118.10622 -110.25344 7.85278 2.86740 -111.01616 1165.17908
|
|
7595.0000 -119.97426 -112.83441 7.13985 2.83962 -111.39825 1112.61237
|
|
7600.0000 -119.16098 -111.44107 7.71991 2.82138 -111.64913 1159.60726
|
|
7605.0000 -120.15078 -112.43988 7.71090 2.78687 -112.12364 1091.23219
|
|
7610.0000 -119.05076 -111.52595 7.52481 2.79736 -111.97946 1096.68021
|
|
7615.0000 -120.87616 -112.86844 8.00772 2.75851 -112.51367 1060.18397
|
|
7620.0000 -119.11661 -112.01208 7.10453 2.76542 -112.41867 1109.58231
|
|
7625.0000 -119.93785 -112.01618 7.92167 2.79161 -112.05859 1073.70779
|
|
7630.0000 -120.13152 -112.57689 7.55463 2.81713 -111.70758 1152.74892
|
|
7635.0000 -119.73670 -111.49983 8.23688 2.81204 -111.77762 1104.69096
|
|
7640.0000 -119.44349 -112.23699 7.20651 2.74635 -112.68100 1080.68252
|
|
7645.0000 -118.04812 -111.78917 6.25894 2.79609 -111.99685 1077.97055
|
|
7650.0000 -117.04513 -112.50856 4.53657 2.83596 -111.44854 1093.11215
|
|
7655.0000 -117.20936 -109.77102 7.43834 2.82607 -111.58463 1125.52932
|
|
7660.0000 -117.31126 -108.29867 9.01259 2.99700 -109.23397 1281.99465
|
|
7665.0000 -120.31032 -112.43424 7.87608 2.94831 -109.90350 1190.91411
|
|
7670.0000 -119.65263 -112.37112 7.28151 2.79167 -112.05771 1124.61769
|
|
7675.0000 -120.97517 -114.00034 6.97483 2.76448 -112.43165 1072.26432
|
|
7680.0000 -119.90586 -113.63513 6.27073 2.67923 -113.60404 1024.36714
|
|
7685.0000 -120.05349 -112.74021 7.31328 2.70953 -113.18725 994.74613
|
|
7690.0000 -120.06569 -113.51854 6.54715 2.74500 -112.69959 1056.27483
|
|
7695.0000 -120.01607 -112.32451 7.69156 2.74059 -112.76017 1074.14305
|
|
7700.0000 -117.45599 -110.61951 6.83648 2.85245 -111.22181 1179.91931
|
|
7705.0000 -118.89079 -111.02494 7.86584 2.86420 -111.06017 1132.83899
|
|
7710.0000 -118.42296 -110.80272 7.62024 2.94977 -109.88336 1158.32655
|
|
7715.0000 -119.01563 -112.13439 6.88124 2.84268 -111.35614 1070.27786
|
|
7720.0000 -118.83820 -112.52050 6.31770 2.67911 -113.60571 970.34526
|
|
7725.0000 -120.59845 -113.49992 7.09852 2.71351 -113.13256 1031.34698
|
|
7730.0000 -120.40097 -111.84582 8.55515 2.78782 -112.11062 1102.40856
|
|
7735.0000 -119.01698 -113.03074 5.98623 2.76608 -112.40968 1081.62943
|
|
7740.0000 -118.75417 -111.23972 7.51445 2.88015 -110.84086 1181.89244
|
|
7745.0000 -120.33446 -112.68276 7.65170 2.80745 -111.84073 1140.92309
|
|
7750.0000 -119.32547 -112.82204 6.50344 2.74947 -112.63808 1057.14353
|
|
MELTING PROCESS: loop number 32 T-loop= 1134.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1134.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.98581 -4.63070 -4.94807
|
|
force_rgl> df(natom) 0.22034 -1.93613 -0.78437
|
|
7755.0000 -118.30137 -110.83992 7.46144 2.82845 -111.55191 1173.99057
|
|
7760.0000 -118.94823 -111.70011 7.24812 2.85642 -111.16724 1165.66082
|
|
7765.0000 -117.80377 -111.50455 6.29922 2.89049 -110.69862 1164.05460
|
|
7770.0000 -117.95279 -110.82720 7.12558 2.87719 -110.88153 1176.80626
|
|
7775.0000 -119.65092 -112.08780 7.56312 2.75556 -112.55429 1080.27480
|
|
7780.0000 -119.85894 -112.68487 7.17407 2.80368 -111.89258 1099.57196
|
|
7785.0000 -119.83742 -112.82341 7.01402 2.77757 -112.25163 1064.00893
|
|
7790.0000 -119.20019 -112.01848 7.18171 2.77508 -112.28589 1057.46171
|
|
7795.0000 -120.17532 -112.91308 7.26224 2.77211 -112.32671 1036.24044
|
|
7800.0000 -119.75238 -112.27520 7.47718 2.71982 -113.04580 1037.10139
|
|
7805.0000 -119.74520 -112.08435 7.66085 2.81638 -111.71781 1122.04981
|
|
7810.0000 -117.96493 -111.48425 6.48069 2.83600 -111.44808 1187.21291
|
|
7815.0000 -118.51357 -111.35353 7.16004 2.82261 -111.63215 1074.64875
|
|
7820.0000 -118.46266 -110.63183 7.83084 2.85660 -111.16479 1164.03110
|
|
7825.0000 -118.21152 -112.50985 5.70167 2.82161 -111.64593 1128.49193
|
|
7830.0000 -120.40239 -113.94775 6.45465 2.70062 -113.30985 1039.28226
|
|
7835.0000 -120.21254 -112.35776 7.85478 2.70369 -113.26759 1043.85626
|
|
7840.0000 -119.24275 -110.66534 8.57741 2.80265 -111.90675 1114.66182
|
|
7845.0000 -118.87152 -111.12179 7.74972 2.87443 -110.91959 1152.30309
|
|
7850.0000 -119.83207 -111.45564 8.37643 2.77360 -112.30624 1071.87294
|
|
7855.0000 -119.38661 -113.39250 5.99410 2.70520 -113.24692 1034.28802
|
|
7860.0000 -119.21297 -112.46575 6.74722 2.75232 -112.59879 1030.53152
|
|
7865.0000 -118.61692 -112.72842 5.88850 2.80254 -111.90815 1117.64253
|
|
7870.0000 -119.03576 -111.76707 7.26870 2.85576 -111.17625 1133.37622
|
|
7875.0000 -120.28286 -114.17007 6.11278 2.74491 -112.70075 1039.99436
|
|
7880.0000 -120.15789 -112.63992 7.51796 2.63592 -114.19966 1001.18661
|
|
7885.0000 -119.57869 -113.21868 6.36001 2.70907 -113.19365 1068.67201
|
|
7890.0000 -121.05833 -113.73391 7.32443 2.66164 -113.84599 1010.81218
|
|
7895.0000 -119.77200 -113.24553 6.52647 2.64028 -114.13973 984.02304
|
|
7900.0000 -118.82060 -110.85563 7.96497 2.87298 -110.93952 1165.42845
|
|
7905.0000 -118.94290 -110.64319 8.29970 2.86599 -111.03557 1155.03078
|
|
7910.0000 -118.73629 -109.72986 9.00643 2.89999 -110.56805 1181.91865
|
|
7915.0000 -117.63631 -109.01549 8.62081 2.96190 -109.71661 1227.86963
|
|
7920.0000 -118.88656 -110.33812 8.54843 2.95142 -109.86069 1201.32387
|
|
7925.0000 -117.46645 -109.40965 8.05680 2.90501 -110.49906 1171.52921
|
|
7930.0000 -120.50534 -112.17818 8.32717 2.85069 -111.24609 1144.96553
|
|
7935.0000 -119.97801 -113.77492 6.20309 2.77932 -112.22750 1077.57488
|
|
7940.0000 -118.47439 -111.47895 6.99544 2.73974 -112.77180 1058.66361
|
|
7945.0000 -119.85553 -111.49882 8.35671 2.75800 -112.52076 1101.79680
|
|
7950.0000 -118.88978 -112.31373 6.57605 2.75928 -112.50309 1097.67993
|
|
7955.0000 -119.13522 -111.81000 7.32521 2.75428 -112.57184 1042.10909
|
|
7960.0000 -118.88605 -110.92836 7.95769 2.81341 -111.75878 1141.39604
|
|
7965.0000 -117.60518 -110.65345 6.95173 2.96854 -109.62535 1191.78397
|
|
7970.0000 -118.73430 -110.21977 8.51454 2.92233 -110.26079 1185.94799
|
|
7975.0000 -117.33181 -109.69424 7.63758 2.88002 -110.84262 1165.44861
|
|
7980.0000 -118.57157 -110.71529 7.85628 2.89212 -110.67628 1186.23667
|
|
7985.0000 -119.39982 -112.71340 6.68642 2.77162 -112.33340 1062.10760
|
|
7990.0000 -118.89966 -112.20958 6.69008 2.78123 -112.20130 1083.61220
|
|
7995.0000 -120.24730 -112.35368 7.89362 2.77227 -112.32446 1087.75488
|
|
8000.0000 -120.22708 -114.08571 6.14138 2.68640 -113.50538 989.92443
|
|
MELTING PROCESS: loop number 33 T-loop= 1159.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1159.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.30964 2.00457 2.52198
|
|
force_rgl> df(natom) 2.45882 -2.23964 0.91541
|
|
8005.0000 -119.72890 -113.58596 6.14295 2.67479 -113.66506 999.69770
|
|
8010.0000 -118.17161 -111.31157 6.86005 2.74631 -112.68147 1059.81003
|
|
8015.0000 -117.45037 -110.27293 7.17744 2.83827 -111.41681 1110.72830
|
|
8020.0000 -118.67598 -109.86586 8.81013 2.93063 -110.14670 1198.00765
|
|
8025.0000 -117.86767 -110.85082 7.01685 2.91658 -110.33984 1159.49241
|
|
8030.0000 -118.28410 -110.99076 7.29334 2.90591 -110.48663 1177.83538
|
|
8035.0000 -119.44026 -111.00197 8.43829 2.82877 -111.54741 1083.79959
|
|
8040.0000 -116.76578 -109.05831 7.70747 2.91945 -110.30044 1160.10098
|
|
8045.0000 -115.57091 -106.61369 8.95722 3.11260 -107.64405 1336.49838
|
|
8050.0000 -117.71592 -107.79651 9.91942 3.12954 -107.41122 1341.23333
|
|
8055.0000 -117.04931 -108.97821 8.07110 3.18796 -106.60773 1385.08667
|
|
8060.0000 -119.00518 -112.62561 6.37957 2.96007 -109.74175 1204.32400
|
|
8065.0000 -118.53977 -109.81249 8.72728 2.93484 -110.08876 1198.79127
|
|
8070.0000 -119.38163 -110.78926 8.59237 2.97852 -109.48799 1266.52972
|
|
8075.0000 -118.13195 -109.63378 8.49818 2.92549 -110.21727 1200.80841
|
|
8080.0000 -118.19980 -110.71225 7.48754 2.92376 -110.24113 1159.98470
|
|
8085.0000 -118.65022 -110.86196 7.78826 2.89708 -110.60804 1203.80609
|
|
8090.0000 -117.60768 -110.53814 7.06954 2.89815 -110.59328 1106.47067
|
|
8095.0000 -119.06113 -111.17585 7.88528 2.89915 -110.57952 1194.60248
|
|
8100.0000 -118.29214 -110.34250 7.94964 2.87512 -110.91007 1136.29044
|
|
8105.0000 -117.58981 -110.44699 7.14282 2.90936 -110.43920 1181.29233
|
|
8110.0000 -117.69134 -110.18811 7.50323 2.88750 -110.73982 1130.68688
|
|
8115.0000 -115.82748 -108.88875 6.93874 2.94423 -109.95959 1244.92075
|
|
8120.0000 -116.10591 -109.15732 6.94859 3.00839 -109.07725 1296.69316
|
|
8125.0000 -119.14823 -112.58320 6.56503 2.92068 -110.28344 1153.70045
|
|
8130.0000 -118.07744 -110.09724 7.98020 2.89306 -110.66337 1209.17954
|
|
8135.0000 -117.91031 -109.55356 8.35675 2.93995 -110.01849 1245.90162
|
|
8140.0000 -118.85757 -112.46950 6.38807 2.87858 -110.86245 1157.75042
|
|
8145.0000 -117.38537 -109.37954 8.00583 2.87127 -110.96294 1136.41475
|
|
8150.0000 -117.17805 -109.29858 7.87947 2.98446 -109.40641 1266.62601
|
|
8155.0000 -118.58389 -109.73220 8.85169 2.98399 -109.41280 1262.70209
|
|
8160.0000 -117.65952 -110.14640 7.51312 3.00289 -109.15286 1194.23204
|
|
8165.0000 -119.71827 -111.04975 8.66852 2.84746 -111.29043 1172.98551
|
|
8170.0000 -119.66725 -112.72806 6.93918 2.76759 -112.38885 1120.82505
|
|
8175.0000 -119.19675 -111.92971 7.26704 2.76962 -112.36089 1107.29503
|
|
8180.0000 -119.48996 -111.89401 7.59595 2.82290 -111.62823 1137.16370
|
|
8185.0000 -118.54650 -111.63272 6.91378 2.79425 -112.02217 1115.31420
|
|
8190.0000 -117.38187 -110.16102 7.22086 2.87536 -110.90676 1185.14399
|
|
8195.0000 -118.36611 -110.35084 8.01528 2.91791 -110.32160 1180.96743
|
|
8200.0000 -119.82248 -113.49937 6.32311 2.73834 -112.79110 1044.91853
|
|
8205.0000 -119.56303 -111.74878 7.81425 2.70904 -113.19408 1065.21588
|
|
8210.0000 -119.07306 -110.65762 8.41544 2.80782 -111.83562 1158.36330
|
|
8215.0000 -118.06080 -110.08979 7.97101 2.86699 -111.02188 1165.23792
|
|
8220.0000 -117.97349 -110.72775 7.24574 2.92980 -110.15807 1184.96492
|
|
8225.0000 -118.08683 -111.09744 6.98939 2.92370 -110.24196 1205.60597
|
|
8230.0000 -116.25995 -110.60876 5.65119 2.86580 -111.03820 1091.89440
|
|
8235.0000 -118.01952 -110.36377 7.65575 2.84980 -111.25828 1153.34047
|
|
8240.0000 -118.59609 -110.20232 8.39377 2.90371 -110.51689 1178.53123
|
|
8245.0000 -118.74090 -111.39630 7.34461 2.87208 -110.95187 1140.36418
|
|
8250.0000 -118.56370 -110.53301 8.03069 2.82857 -111.55028 1105.52253
|
|
MELTING PROCESS: loop number 34 T-loop= 1184.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1184.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -7.94928 9.57788 3.14749
|
|
force_rgl> df(natom) 1.52622 2.19758 1.00694
|
|
8255.0000 -118.18609 -111.71369 6.47240 2.88907 -110.71824 1202.62341
|
|
8260.0000 -118.27997 -111.51813 6.76184 2.82421 -111.61019 1119.29552
|
|
8265.0000 -116.51989 -108.61077 7.90912 2.92539 -110.21867 1164.64224
|
|
8270.0000 -116.31883 -109.83065 6.48818 3.03386 -108.72703 1209.54939
|
|
8275.0000 -119.10218 -109.35083 9.75135 2.95519 -109.80895 1193.75450
|
|
8280.0000 -119.29755 -110.56247 8.73508 2.88456 -110.78018 1179.56074
|
|
8285.0000 -119.33187 -111.15967 8.17220 2.87903 -110.85632 1155.42391
|
|
8290.0000 -120.30423 -113.37023 6.93400 2.76878 -112.37255 1125.35668
|
|
8295.0000 -119.58208 -111.92946 7.65262 2.74747 -112.66561 1054.71876
|
|
8300.0000 -119.84621 -113.18045 6.66577 2.70538 -113.24438 995.14310
|
|
8305.0000 -118.92288 -111.36600 7.55688 2.77307 -112.31343 1076.06487
|
|
8310.0000 -119.14804 -109.47523 9.67281 2.90710 -110.47026 1160.00675
|
|
8315.0000 -118.05110 -108.17043 9.88067 3.03186 -108.75450 1278.21105
|
|
8320.0000 -117.59867 -111.40452 6.19415 2.95149 -109.85979 1214.66278
|
|
8325.0000 -118.95654 -113.08021 5.87633 2.79837 -111.96560 1088.52597
|
|
8330.0000 -119.56582 -113.33448 6.23134 2.75000 -112.63071 1046.91771
|
|
8335.0000 -119.54862 -112.61572 6.93290 2.72537 -112.96944 1031.12796
|
|
8340.0000 -118.39492 -111.27018 7.12474 2.83650 -111.44123 1115.55821
|
|
8345.0000 -117.67644 -109.40773 8.26871 2.91347 -110.38268 1163.09212
|
|
8350.0000 -117.99253 -109.63807 8.35446 2.96206 -109.71435 1191.57143
|
|
8355.0000 -118.00409 -109.59776 8.40633 3.00320 -109.14861 1284.01806
|
|
8360.0000 -120.23750 -111.68550 8.55199 2.78311 -112.17537 1113.89142
|
|
8365.0000 -118.63722 -111.54393 7.09329 2.80326 -111.89824 1120.81402
|
|
8370.0000 -118.22822 -111.84672 6.38149 2.84057 -111.38521 1132.26157
|
|
8375.0000 -119.04774 -111.62017 7.42757 2.74030 -112.76419 1047.25106
|
|
8380.0000 -117.63015 -111.48814 6.14201 2.86909 -110.99303 1156.26579
|
|
8385.0000 -119.59692 -112.81105 6.78587 2.76996 -112.35632 1096.69453
|
|
8390.0000 -118.38793 -108.52090 9.86703 2.86111 -111.10279 1123.35420
|
|
8395.0000 -118.29105 -110.77254 7.51850 2.93729 -110.05504 1216.00509
|
|
8400.0000 -119.03898 -113.26841 5.77056 2.85841 -111.13980 1110.34246
|
|
8405.0000 -119.41757 -113.41111 6.00646 2.70513 -113.24782 1028.01139
|
|
8410.0000 -118.37446 -110.77225 7.60221 2.77547 -112.28046 1063.30480
|
|
8415.0000 -119.32696 -109.87066 9.45630 2.83026 -111.52692 1164.87203
|
|
8420.0000 -116.61749 -109.54699 7.07050 2.95780 -109.77293 1204.09426
|
|
8425.0000 -118.91808 -109.54833 9.36975 3.01201 -109.02754 1274.89485
|
|
8430.0000 -118.14839 -108.81546 9.33293 2.97977 -109.47084 1257.97578
|
|
8435.0000 -119.80965 -111.93764 7.87201 3.03511 -108.70986 1309.25777
|
|
8440.0000 -118.29907 -112.09686 6.20221 2.76437 -112.43317 1091.39686
|
|
8445.0000 -118.37679 -109.20500 9.17179 2.86081 -111.10686 1162.83818
|
|
8450.0000 -117.36215 -108.62550 8.73665 3.03141 -108.76069 1248.15180
|
|
8455.0000 -117.78806 -109.08921 8.69885 3.00047 -109.18616 1210.06643
|
|
8460.0000 -117.35162 -107.61105 9.74058 3.07682 -108.13614 1247.88004
|
|
8465.0000 -116.70859 -109.31383 7.39476 3.08885 -107.97069 1297.49001
|
|
8470.0000 -118.46735 -110.61092 7.85644 2.91226 -110.39935 1193.14188
|
|
8475.0000 -117.53450 -111.21754 6.31696 2.91300 -110.38905 1239.22776
|
|
8480.0000 -119.89826 -112.59202 7.30624 2.82941 -111.53868 1128.67484
|
|
8485.0000 -119.41501 -112.05112 7.36390 2.79843 -111.96477 1099.34807
|
|
8490.0000 -116.33166 -108.67113 7.66053 2.89387 -110.65224 1169.92601
|
|
8495.0000 -120.64256 -113.81270 6.82986 2.90383 -110.51520 1196.15857
|
|
8500.0000 -119.79623 -111.46459 8.33165 2.70371 -113.26734 1035.11238
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 18.8480661 [s].
|
|
main_MD> Deallocating global variables
|