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_35.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 = 35 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: 35 3500
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main_MD> Size of nv and nvoiz: 35 3500
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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 = 35
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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> 2.2314621843831008E-003 -0.13364536688086670 -0.13562255241303070 initial drift of cluster / NP1 for coalescence
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init> 0.36738306570647156 0.34843666752617225 0.31277583463523984 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9444623352006430E-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) -2.17005 -0.14124 1.46632
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force_rgl> df(natom) 0.44302 -0.00662 -0.71657
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preparo> THERMALIZATION PROCESS AT 328.68126404444109
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -84.312519724036093 1.4118689642225761 -85.724388688258671 3.9061635541111101E-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= 353.00000000000000
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main_MD> interactions number 1 at Temperature= 353.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.61755 0.89932 0.11119
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force_rgl> df(natom) -0.13912 0.91873 -0.42204
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5.0000 -86.29681 -84.17909 2.11772 1.78472 -84.15375 391.07065
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10.0000 -86.12721 -84.55462 1.57259 1.76099 -84.40764 361.66829
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15.0000 -86.42684 -84.85870 1.56814 1.72902 -84.74968 327.56238
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20.0000 -86.09425 -84.20248 1.89177 1.74877 -84.53838 361.39112
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25.0000 -85.96352 -84.27576 1.68776 1.77867 -84.21845 391.80919
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30.0000 -86.17966 -84.67338 1.50628 1.74915 -84.53429 348.04130
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35.0000 -86.41242 -84.60564 1.80678 1.74834 -84.54299 341.53574
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40.0000 -86.10821 -84.54028 1.56794 1.73815 -84.65203 343.04712
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45.0000 -85.78320 -84.19904 1.58416 1.75419 -84.48038 364.99890
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50.0000 -86.24588 -84.99923 1.24665 1.72807 -84.75989 324.16720
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55.0000 -86.29555 -84.63036 1.66519 1.74863 -84.53985 344.02386
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60.0000 -85.71470 -84.10138 1.61332 1.76489 -84.36585 367.13489
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65.0000 -86.52863 -84.95580 1.57283 1.76123 -84.40507 358.92625
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70.0000 -85.91912 -84.64953 1.26960 1.69998 -85.06042 296.37620
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75.0000 -86.10351 -84.64909 1.45442 1.75757 -84.44427 362.68032
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80.0000 -85.80438 -83.97469 1.82969 1.75772 -84.44260 354.64940
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85.0000 -86.01335 -84.19895 1.81441 1.80508 -83.93591 426.99106
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90.0000 -86.37245 -84.56247 1.80998 1.76994 -84.31190 385.26694
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95.0000 -86.74822 -85.16178 1.58644 1.71706 -84.87770 329.48002
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100.0000 -86.62866 -85.02975 1.59891 1.68865 -85.18170 297.81971
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105.0000 -86.43741 -85.27312 1.16429 1.69661 -85.09652 299.49317
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110.0000 -86.45203 -85.13598 1.31605 1.69020 -85.16507 298.73676
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115.0000 -86.13215 -84.81326 1.31889 1.69367 -85.12792 300.62180
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120.0000 -86.40917 -84.79192 1.61725 1.74590 -84.56911 366.19690
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125.0000 -86.44487 -85.06234 1.38254 1.71436 -84.90654 324.83692
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130.0000 -85.99705 -84.70754 1.28952 1.71545 -84.89494 327.26924
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135.0000 -86.14103 -84.50864 1.63239 1.75603 -84.46070 371.67425
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140.0000 -86.08197 -84.69779 1.38418 1.74679 -84.55962 361.71685
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145.0000 -86.44309 -85.19356 1.24953 1.70128 -85.04647 305.95455
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150.0000 -86.18779 -84.29296 1.89483 1.69497 -85.11400 292.32576
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155.0000 -86.16567 -84.46969 1.69598 1.75095 -84.51506 367.41745
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160.0000 -86.30660 -84.26290 2.04370 1.76337 -84.38221 378.88070
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165.0000 -86.27600 -84.93876 1.33724 1.74217 -84.60898 351.84571
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170.0000 -86.44724 -85.04542 1.40182 1.71029 -84.95014 320.59236
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175.0000 -86.64234 -85.32387 1.31847 1.68103 -85.26317 284.39936
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180.0000 -86.59636 -85.04566 1.55071 1.68740 -85.19506 302.00675
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185.0000 -86.55598 -85.20801 1.34797 1.69950 -85.06554 304.84871
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190.0000 -86.45924 -85.09964 1.35961 1.70469 -85.01008 286.51379
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195.0000 -86.41410 -85.12351 1.29059 1.70239 -85.03463 310.02732
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200.0000 -85.89087 -84.58212 1.30876 1.75472 -84.47474 359.53555
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205.0000 -86.18045 -84.60599 1.57446 1.74056 -84.62627 332.38549
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210.0000 -86.56678 -85.02298 1.54379 1.74255 -84.60498 353.81837
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215.0000 -86.14504 -84.74775 1.39730 1.72320 -84.81202 334.40498
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220.0000 -86.23305 -84.75476 1.47829 1.72734 -84.76773 346.28704
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225.0000 -86.16199 -84.88553 1.27646 1.72679 -84.77354 336.74094
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230.0000 -86.01255 -84.56432 1.44823 1.72354 -84.80833 329.96006
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235.0000 -86.24304 -84.66528 1.57775 1.74611 -84.56689 351.84374
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240.0000 -85.81884 -84.31923 1.49961 1.75510 -84.47062 346.69875
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245.0000 -85.60704 -84.10409 1.50294 1.79336 -84.06124 391.57111
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250.0000 -85.57478 -83.66401 1.91077 1.83290 -83.63816 404.23423
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MELTING PROCESS: loop number 2 T-loop= 378.00000000000000
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main_MD> interactions number 2 at Temperature= 378.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.02764 -0.06151 0.37486
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force_rgl> df(natom) 0.34117 -2.93189 0.65403
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255.0000 -85.55648 -83.79559 1.76089 1.81716 -83.80659 418.32980
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260.0000 -86.25244 -84.66108 1.59135 1.75123 -84.51206 344.83672
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265.0000 -85.82058 -84.15871 1.66186 1.77584 -84.24871 360.33439
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270.0000 -85.95626 -84.31176 1.64450 1.76815 -84.33096 342.28679
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275.0000 -85.35514 -83.48870 1.86644 1.81499 -83.82986 405.57387
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280.0000 -86.05174 -84.12586 1.92588 1.81636 -83.81521 410.69455
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285.0000 -86.01526 -83.77011 2.24514 1.81143 -83.86790 399.20940
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290.0000 -85.85935 -83.96467 1.89468 1.81179 -83.86404 379.44321
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295.0000 -85.57648 -83.83543 1.74105 1.81389 -83.84164 401.80483
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300.0000 -85.66563 -83.95966 1.70596 1.79109 -84.08560 373.41196
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305.0000 -85.68275 -83.69274 1.99001 1.80439 -83.94329 389.63504
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310.0000 -85.36175 -83.78026 1.58149 1.81751 -83.80292 405.42178
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315.0000 -86.46822 -84.46192 2.00630 1.78278 -84.17453 377.32177
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320.0000 -86.02868 -84.31984 1.70884 1.75513 -84.47031 365.67637
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325.0000 -86.25673 -84.54497 1.71176 1.75327 -84.49025 362.07034
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330.0000 -86.46882 -85.13551 1.33331 1.70688 -84.98662 322.94705
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335.0000 -86.20737 -84.35112 1.85625 1.76345 -84.38136 375.28346
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340.0000 -86.38617 -84.74323 1.64293 1.75802 -84.43940 372.31394
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345.0000 -86.12557 -84.71926 1.40631 1.74195 -84.61139 353.14758
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350.0000 -86.06332 -84.23364 1.82968 1.73983 -84.63402 351.20249
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355.0000 -85.75448 -83.65455 2.09993 1.81083 -83.87436 421.63444
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360.0000 -85.63099 -84.17449 1.45650 1.78537 -84.14676 407.00427
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365.0000 -86.03536 -84.54588 1.48948 1.74229 -84.60770 351.13889
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370.0000 -86.64197 -85.14107 1.50089 1.74481 -84.58078 354.88428
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375.0000 -86.05979 -84.43481 1.62498 1.71476 -84.90227 328.83688
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380.0000 -86.00307 -84.25646 1.74661 1.76117 -84.40575 377.08216
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385.0000 -85.97900 -84.06568 1.91332 1.78288 -84.17346 402.24979
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390.0000 -86.11741 -84.20822 1.90919 1.80064 -83.98337 405.30249
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395.0000 -85.44471 -83.67550 1.76920 1.83664 -83.59815 457.83348
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400.0000 -85.63728 -84.09089 1.54639 1.82946 -83.67502 425.71352
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405.0000 -85.87680 -84.60607 1.27073 1.78866 -84.11156 375.18880
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410.0000 -85.85929 -84.18523 1.67405 1.78621 -84.13774 364.01573
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415.0000 -85.69174 -83.97593 1.71582 1.76178 -84.39919 344.23173
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420.0000 -85.52316 -83.54977 1.97338 1.78373 -84.16433 377.95957
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425.0000 -85.35111 -83.68568 1.66543 1.86394 -83.30607 457.87440
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430.0000 -85.65487 -83.97927 1.67560 1.80998 -83.88348 397.80310
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435.0000 -85.70684 -83.97800 1.72884 1.80678 -83.91769 399.93596
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440.0000 -86.02069 -84.48088 1.53981 1.79247 -84.07075 387.94478
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445.0000 -85.87025 -83.62731 2.24293 1.78330 -84.16889 367.58295
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450.0000 -86.09639 -84.35764 1.73875 1.78931 -84.10458 378.57266
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455.0000 -85.98700 -84.39647 1.59053 1.74564 -84.57191 327.72889
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460.0000 -85.93570 -84.38826 1.54744 1.76323 -84.38362 334.57221
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465.0000 -85.42777 -83.61750 1.81028 1.80913 -83.89250 399.76032
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470.0000 -85.39141 -83.79090 1.60050 1.82299 -83.74419 408.22894
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475.0000 -85.48476 -83.85346 1.63130 1.81196 -83.86221 401.29891
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480.0000 -85.73847 -84.02600 1.71248 1.78958 -84.10167 372.69166
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485.0000 -85.47198 -83.70564 1.76634 1.81932 -83.78349 414.98424
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490.0000 -85.74118 -84.06074 1.68044 1.81548 -83.82454 423.99298
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495.0000 -86.17141 -84.25533 1.91608 1.79457 -84.04837 400.81937
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500.0000 -85.70487 -83.92685 1.77802 1.78858 -84.11242 383.41901
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MELTING PROCESS: loop number 3 T-loop= 403.00000000000000
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main_MD> interactions number 3 at Temperature= 403.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.15205 0.39967 -1.10505
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force_rgl> df(natom) 0.04005 -1.83225 -1.60836
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505.0000 -86.24864 -84.41474 1.83390 1.80246 -83.96391 387.86223
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510.0000 -85.81376 -84.33176 1.48201 1.75772 -84.44266 339.20171
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515.0000 -85.96881 -83.80259 2.16622 1.82069 -83.76880 426.95073
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520.0000 -86.03647 -84.52944 1.50703 1.78095 -84.19406 375.25130
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525.0000 -86.48343 -84.97380 1.50963 1.75521 -84.46950 346.47981
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530.0000 -85.46492 -83.54205 1.92287 1.77761 -84.22978 366.99057
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535.0000 -85.42484 -83.49668 1.92816 1.84752 -83.48172 435.57640
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540.0000 -85.05622 -83.55679 1.49942 1.86326 -83.31335 466.32346
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545.0000 -85.69325 -84.04569 1.64755 1.82319 -83.74211 423.34137
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550.0000 -85.71959 -83.83691 1.88267 1.80704 -83.91485 407.25525
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555.0000 -85.83722 -84.25350 1.58372 1.79962 -83.99430 394.03086
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560.0000 -86.09776 -84.16157 1.93618 1.75917 -84.42715 360.57195
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565.0000 -86.05879 -84.00398 2.05481 1.79615 -84.03142 397.49708
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570.0000 -85.53642 -83.78856 1.74786 1.80187 -83.97024 412.84854
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|
575.0000 -85.80173 -84.14702 1.65471 1.79493 -84.04449 404.43766
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|
580.0000 -85.89882 -83.94981 1.94901 1.81571 -83.82213 419.53736
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|
585.0000 -85.58618 -83.87238 1.71379 1.80663 -83.91924 411.43279
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|
590.0000 -85.23915 -83.48125 1.75790 1.81260 -83.85546 403.97882
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595.0000 -85.05534 -83.40789 1.64745 1.87829 -83.15257 451.97469
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|
600.0000 -85.45416 -83.75332 1.70084 1.82548 -83.71755 403.17038
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|
605.0000 -85.65175 -84.17960 1.47215 1.80342 -83.95360 385.42414
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|
610.0000 -85.91564 -83.98540 1.93024 1.81028 -83.88019 405.30425
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|
615.0000 -86.46202 -84.49735 1.96467 1.76852 -84.32709 387.28488
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|
620.0000 -85.78614 -84.11577 1.67037 1.78701 -84.12926 408.32041
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|
625.0000 -86.27144 -84.78181 1.48963 1.76517 -84.36290 388.23400
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|
630.0000 -86.36031 -84.71217 1.64814 1.72562 -84.78610 360.70407
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|
635.0000 -86.00360 -83.81263 2.19097 1.77337 -84.27514 401.36990
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|
640.0000 -85.39863 -83.77928 1.61935 1.78961 -84.10140 406.97653
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|
645.0000 -85.45743 -83.75296 1.70447 1.81925 -83.78430 428.32607
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|
650.0000 -85.57620 -83.99906 1.57715 1.81470 -83.83297 419.04975
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|
655.0000 -86.17391 -83.62072 2.55319 1.81919 -83.78488 412.51143
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|
660.0000 -85.64669 -83.89211 1.75458 1.83414 -83.62492 443.65904
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665.0000 -85.44236 -83.20120 2.24117 1.82056 -83.77019 409.71509
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|
670.0000 -86.14500 -84.20969 1.93532 1.85573 -83.39391 456.68303
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|
675.0000 -85.46890 -83.80399 1.66491 1.79090 -84.08756 388.18497
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|
680.0000 -85.63282 -83.39440 2.23842 1.85041 -83.45085 447.93344
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|
685.0000 -85.28891 -83.48948 1.79943 1.84592 -83.49892 444.17335
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690.0000 -85.79103 -83.83724 1.95378 1.83636 -83.60122 427.85522
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|
695.0000 -86.17461 -84.26538 1.90923 1.81228 -83.85888 411.76581
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|
700.0000 -86.12538 -83.86983 2.25554 1.79938 -83.99691 423.53290
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|
705.0000 -85.43165 -83.42686 2.00479 1.84256 -83.53486 452.77510
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|
710.0000 -85.23973 -83.20284 2.03688 1.86871 -83.25504 428.44842
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|
715.0000 -84.91594 -83.27586 1.64008 1.84987 -83.45665 388.91322
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|
720.0000 -85.17127 -83.21242 1.95884 1.89525 -82.97111 467.74946
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725.0000 -85.64659 -83.40185 2.24474 1.87645 -83.17225 438.38003
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|
730.0000 -85.49402 -83.79644 1.69758 1.83230 -83.64461 421.19020
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|
735.0000 -85.99415 -84.01679 1.97736 1.79431 -84.05109 373.13460
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|
740.0000 -85.59166 -83.79722 1.79444 1.82106 -83.76484 431.78798
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|
745.0000 -86.12899 -83.12139 3.00760 1.88051 -83.12880 496.00010
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750.0000 -85.96374 -83.52627 2.43747 1.84683 -83.48920 453.45635
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MELTING PROCESS: loop number 4 T-loop= 428.00000000000000
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main_MD> interactions number 4 at Temperature= 428.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.83481 3.40700 -1.71619
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|
force_rgl> df(natom) -0.26381 -1.98258 -0.73532
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|
755.0000 -86.05494 -84.03021 2.02472 1.84370 -83.52259 438.49295
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|
760.0000 -85.44013 -83.46307 1.97706 1.81189 -83.86302 422.21660
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|
765.0000 -85.65266 -84.13518 1.51748 1.85145 -83.43977 441.72803
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|
770.0000 -85.77142 -84.05950 1.71192 1.79901 -84.00078 414.02759
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|
775.0000 -85.20863 -83.00485 2.20378 1.86440 -83.30118 474.13645
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|
780.0000 -85.82730 -83.90232 1.92498 1.87340 -83.20485 485.73495
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|
785.0000 -85.45138 -83.50153 1.94985 1.83094 -83.65922 447.47434
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|
790.0000 -86.08957 -83.84639 2.24319 1.84384 -83.52120 440.43346
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|
795.0000 -85.47546 -83.93002 1.54544 1.82572 -83.71502 432.39437
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|
800.0000 -85.02140 -82.57405 2.44734 1.84421 -83.51717 428.82187
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|
805.0000 -85.34504 -83.33626 2.00878 1.90158 -82.90337 506.76366
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|
810.0000 -85.29779 -83.08921 2.20859 1.87203 -83.21957 470.11768
|
|
815.0000 -85.48862 -83.43313 2.05549 1.87402 -83.19825 468.60050
|
|
820.0000 -85.44647 -83.38221 2.06426 1.83698 -83.59453 448.70815
|
|
825.0000 -85.94064 -83.87961 2.06103 1.82836 -83.68681 426.96379
|
|
830.0000 -85.67733 -83.77779 1.89954 1.79788 -84.01287 412.80515
|
|
835.0000 -85.51871 -83.57646 1.94225 1.84960 -83.45949 441.84715
|
|
840.0000 -85.85787 -83.83013 2.02774 1.86056 -83.34220 461.36777
|
|
845.0000 -85.83022 -83.83870 1.99152 1.82447 -83.72841 430.30379
|
|
850.0000 -85.73408 -83.85741 1.87666 1.80048 -83.98513 403.22273
|
|
855.0000 -85.53830 -83.58532 1.95298 1.83395 -83.62695 417.46240
|
|
860.0000 -85.44602 -83.65374 1.79228 1.84608 -83.49722 441.82701
|
|
865.0000 -85.40817 -83.22220 2.18597 1.89259 -82.99948 488.22089
|
|
870.0000 -85.82003 -83.94863 1.87140 1.83709 -83.59335 425.55969
|
|
875.0000 -85.72932 -84.00424 1.72508 1.81639 -83.81483 395.25446
|
|
880.0000 -85.48016 -83.54469 1.93548 1.79963 -83.99424 391.55879
|
|
885.0000 -84.95083 -83.00893 1.94190 1.86633 -83.28054 468.75787
|
|
890.0000 -85.58504 -83.59629 1.98876 1.87230 -83.21664 491.41784
|
|
895.0000 -85.33651 -83.60362 1.73289 1.84047 -83.55722 441.16046
|
|
900.0000 -86.01038 -84.23772 1.77266 1.81380 -83.84258 424.13336
|
|
905.0000 -86.08364 -84.13450 1.94914 1.78641 -84.13559 396.91671
|
|
910.0000 -85.75224 -83.95069 1.80155 1.80264 -83.96198 399.28208
|
|
915.0000 -84.79668 -82.91767 1.87901 1.85333 -83.41960 459.97572
|
|
920.0000 -85.38035 -83.71050 1.66985 1.88079 -83.12574 489.83599
|
|
925.0000 -85.55654 -83.78727 1.76927 1.80900 -83.89387 412.22468
|
|
930.0000 -85.62511 -83.67427 1.95084 1.81025 -83.88059 411.27929
|
|
935.0000 -85.86525 -83.90863 1.95663 1.83271 -83.64027 432.43960
|
|
940.0000 -85.34728 -83.93616 1.41113 1.80791 -83.90558 407.51776
|
|
945.0000 -85.91687 -84.23611 1.68076 1.80312 -83.95680 407.30514
|
|
950.0000 -85.89241 -84.02592 1.86649 1.80499 -83.93681 403.58307
|
|
955.0000 -86.06342 -84.12869 1.93473 1.78217 -84.18102 395.26923
|
|
960.0000 -86.22426 -84.59948 1.62477 1.77669 -84.23967 397.39629
|
|
965.0000 -85.89433 -83.68157 2.21276 1.82454 -83.72769 461.16661
|
|
970.0000 -84.81182 -82.84435 1.96747 1.86469 -83.29805 473.93422
|
|
975.0000 -85.15671 -82.56986 2.58685 1.94328 -82.45718 515.45796
|
|
980.0000 -85.26377 -83.57947 1.68430 1.86133 -83.33401 442.08846
|
|
985.0000 -85.60845 -83.64846 1.95999 1.84748 -83.48221 444.10666
|
|
990.0000 -85.99825 -84.21759 1.78066 1.82094 -83.76616 412.22345
|
|
995.0000 -85.65003 -84.19591 1.45412 1.78548 -84.14563 383.99253
|
|
1000.0000 -86.19336 -84.54551 1.64785 1.75704 -84.44993 349.64206
|
|
MELTING PROCESS: loop number 5 T-loop= 453.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 453.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.14489 1.49850 0.02671
|
|
force_rgl> df(natom) 2.11276 0.51289 -0.01661
|
|
1005.0000 -85.36209 -83.72596 1.63613 1.80062 -83.98360 395.07182
|
|
1010.0000 -84.59573 -82.92147 1.67426 1.85153 -83.43891 450.51631
|
|
1015.0000 -85.71059 -83.08759 2.62300 1.91141 -82.79815 510.19401
|
|
1020.0000 -85.30248 -83.16483 2.13765 1.87310 -83.20806 487.66235
|
|
1025.0000 -85.80302 -83.02178 2.78124 1.89368 -82.98788 505.69048
|
|
1030.0000 -85.27477 -83.42865 1.84612 1.86135 -83.33378 464.67598
|
|
1035.0000 -85.34147 -83.52710 1.81437 1.83982 -83.56411 430.83637
|
|
1040.0000 -85.57610 -83.42549 2.15061 1.85235 -83.43009 437.01870
|
|
1045.0000 -85.28213 -83.02202 2.26011 1.85707 -83.37961 443.64768
|
|
1050.0000 -85.42946 -82.89440 2.53506 1.85910 -83.35790 451.77774
|
|
1055.0000 -84.80487 -83.01915 1.78572 1.87774 -83.15837 468.75139
|
|
1060.0000 -85.53396 -82.89967 2.63429 1.89751 -82.94690 477.93744
|
|
1065.0000 -85.54488 -83.68434 1.86054 1.83916 -83.57125 426.58739
|
|
1070.0000 -85.20310 -83.27233 1.93077 1.86353 -83.31041 462.48168
|
|
1075.0000 -85.52988 -83.41886 2.11102 1.88370 -83.09468 470.46958
|
|
1080.0000 -85.59786 -83.47347 2.12439 1.84225 -83.53819 429.78183
|
|
1085.0000 -85.69034 -83.01415 2.67619 1.87431 -83.19512 498.23105
|
|
1090.0000 -85.74315 -83.39074 2.35241 1.86465 -83.29845 445.12332
|
|
1095.0000 -85.74579 -83.83643 1.90936 1.83666 -83.59795 436.20244
|
|
1100.0000 -85.24287 -83.14049 2.10238 1.85921 -83.35673 476.83723
|
|
1105.0000 -85.74707 -83.80636 1.94071 1.87972 -83.13724 466.71031
|
|
1110.0000 -86.34538 -84.39575 1.94963 1.77942 -84.21042 352.68804
|
|
1115.0000 -85.49459 -83.62404 1.87056 1.81021 -83.88103 401.68662
|
|
1120.0000 -84.94201 -83.22724 1.71477 1.84921 -83.46366 430.78703
|
|
1125.0000 -85.50322 -83.50678 1.99644 1.86404 -83.30502 460.18796
|
|
1130.0000 -85.65254 -83.60650 2.04603 1.86641 -83.27966 466.92191
|
|
1135.0000 -85.32377 -83.20473 2.11904 1.86019 -83.34619 454.23272
|
|
1140.0000 -85.62865 -83.82782 1.80083 1.85673 -83.38320 446.23631
|
|
1145.0000 -85.50044 -83.77933 1.72111 1.83322 -83.63475 415.42716
|
|
1150.0000 -85.55325 -83.80654 1.74672 1.82352 -83.73860 419.21529
|
|
1155.0000 -85.45041 -83.48070 1.96972 1.82824 -83.68806 422.04407
|
|
1160.0000 -85.43331 -83.10029 2.33302 1.87106 -83.22989 455.58439
|
|
1165.0000 -85.49826 -83.39997 2.09828 1.87906 -83.14432 460.24268
|
|
1170.0000 -85.54493 -83.48113 2.06381 1.85595 -83.39154 458.64832
|
|
1175.0000 -85.75942 -83.92921 1.83021 1.81818 -83.79571 414.63665
|
|
1180.0000 -85.53585 -83.79916 1.73669 1.81431 -83.83711 412.47892
|
|
1185.0000 -85.92732 -83.65923 2.26809 1.85130 -83.44133 484.40190
|
|
1190.0000 -85.54176 -83.62080 1.92097 1.83936 -83.56906 446.67708
|
|
1195.0000 -86.07419 -83.83794 2.23624 1.80836 -83.90075 414.86754
|
|
1200.0000 -85.22909 -83.36890 1.86018 1.84328 -83.52711 432.99401
|
|
1205.0000 -85.33236 -83.32900 2.00336 1.86944 -83.24725 461.85113
|
|
1210.0000 -85.47008 -83.47095 1.99912 1.86301 -83.31600 462.47558
|
|
1215.0000 -85.43962 -83.88006 1.55955 1.85140 -83.44030 449.42634
|
|
1220.0000 -85.90157 -84.11650 1.78507 1.80763 -83.90864 397.47934
|
|
1225.0000 -85.33091 -83.12346 2.20744 1.84594 -83.49865 426.71312
|
|
1230.0000 -84.95472 -82.86548 2.08924 1.90261 -82.89226 472.10595
|
|
1235.0000 -84.92609 -82.88335 2.04274 1.93356 -82.56113 516.44570
|
|
1240.0000 -85.60517 -83.71467 1.89050 1.87749 -83.16113 439.91058
|
|
1245.0000 -85.24465 -83.43709 1.80756 1.83437 -83.62250 405.86167
|
|
1250.0000 -85.42765 -83.29703 2.13062 1.86506 -83.29405 449.35244
|
|
MELTING PROCESS: loop number 6 T-loop= 478.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 478.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.05669 0.43969 -0.21672
|
|
force_rgl> df(natom) 1.87688 1.99129 1.87858
|
|
1255.0000 -85.06682 -83.01704 2.04978 1.85241 -83.42940 440.72033
|
|
1260.0000 -85.18171 -83.16795 2.01376 1.86264 -83.31996 452.50973
|
|
1265.0000 -85.42008 -83.11487 2.30521 1.89021 -83.02500 507.83166
|
|
1270.0000 -85.28905 -83.01440 2.27465 1.88803 -83.04832 496.10269
|
|
1275.0000 -85.44013 -83.82582 1.61431 1.84006 -83.56158 421.60718
|
|
1280.0000 -85.30097 -83.06866 2.23231 1.83812 -83.58233 442.63785
|
|
1285.0000 -85.61368 -84.04549 1.56819 1.86590 -83.28509 463.07756
|
|
1290.0000 -85.80955 -84.02674 1.78282 1.80122 -83.97716 390.05876
|
|
1295.0000 -85.15806 -83.15049 2.00757 1.83893 -83.57370 435.19127
|
|
1300.0000 -84.80748 -82.90838 1.89910 1.91517 -82.75789 499.71101
|
|
1305.0000 -85.30258 -83.28846 2.01411 1.85443 -83.40781 443.74814
|
|
1310.0000 -85.29127 -83.35000 1.94126 1.84855 -83.47078 438.28348
|
|
1315.0000 -86.01724 -83.97881 2.03842 1.84334 -83.52648 460.58717
|
|
1320.0000 -85.38391 -83.64168 1.74223 1.82317 -83.74227 436.42007
|
|
1325.0000 -84.86409 -82.53330 2.33079 1.89017 -83.02538 496.62834
|
|
1330.0000 -84.57744 -82.48965 2.08779 1.93832 -82.51018 507.81957
|
|
1335.0000 -85.43726 -83.02966 2.40759 1.93450 -82.55115 527.64890
|
|
1340.0000 -84.97166 -82.89631 2.07535 1.91083 -82.80433 515.96508
|
|
1345.0000 -85.30092 -83.35274 1.94818 1.87479 -83.18999 474.59844
|
|
1350.0000 -85.50017 -83.32965 2.17052 1.86704 -83.27295 450.81562
|
|
1355.0000 -84.86548 -82.73961 2.12588 1.90260 -82.89246 486.15994
|
|
1360.0000 -85.61797 -83.77680 1.84118 1.87861 -83.14912 479.56252
|
|
1365.0000 -85.27714 -83.44465 1.83249 1.83732 -83.59088 442.29630
|
|
1370.0000 -85.54584 -83.18735 2.35850 1.86930 -83.24868 482.75978
|
|
1375.0000 -85.21011 -82.88516 2.32495 1.91138 -82.79843 524.48749
|
|
1380.0000 -85.65553 -83.23846 2.41707 1.89620 -82.96090 502.86474
|
|
1385.0000 -85.58589 -83.68854 1.89735 1.85035 -83.45151 454.76719
|
|
1390.0000 -85.31972 -83.37078 1.94893 1.85860 -83.36324 439.00499
|
|
1395.0000 -85.54682 -83.18185 2.36497 1.84787 -83.47801 414.85576
|
|
1400.0000 -85.74872 -83.52745 2.22127 1.84358 -83.52389 453.08120
|
|
1405.0000 -85.04560 -82.56236 2.48324 1.86740 -83.26903 468.98056
|
|
1410.0000 -85.09650 -82.49624 2.60026 1.90832 -82.83126 518.28798
|
|
1415.0000 -85.45605 -83.57845 1.87761 1.88330 -83.09889 472.03175
|
|
1420.0000 -85.74628 -84.06127 1.68501 1.80260 -83.96240 404.59925
|
|
1425.0000 -85.69687 -83.92180 1.77507 1.82001 -83.77613 439.14442
|
|
1430.0000 -85.41123 -83.34050 2.07073 1.84445 -83.51463 454.90171
|
|
1435.0000 -85.93402 -83.61662 2.31740 1.84019 -83.56019 458.62487
|
|
1440.0000 -85.19954 -82.86419 2.33535 1.88490 -83.08183 487.84210
|
|
1445.0000 -85.19983 -83.10445 2.09537 1.88159 -83.11719 482.53676
|
|
1450.0000 -85.50151 -83.07150 2.43001 1.87234 -83.21618 464.77622
|
|
1455.0000 -85.56378 -82.87850 2.68528 1.92240 -82.68055 489.72517
|
|
1460.0000 -85.10242 -83.08931 2.01312 1.87790 -83.15667 465.96672
|
|
1465.0000 -84.97231 -83.01002 1.96229 1.90838 -82.83054 500.47784
|
|
1470.0000 -85.13069 -83.31588 1.81481 1.89966 -82.92383 521.35616
|
|
1475.0000 -86.16220 -83.36416 2.79804 1.85544 -83.39700 468.39921
|
|
1480.0000 -85.05733 -82.67437 2.38295 1.89012 -83.02598 511.56946
|
|
1485.0000 -84.86556 -82.47941 2.38614 1.94461 -82.44291 541.73538
|
|
1490.0000 -84.76121 -82.78237 1.97884 1.94788 -82.40794 494.14803
|
|
1495.0000 -85.37617 -83.04379 2.33237 1.90794 -82.83533 446.24082
|
|
1500.0000 -84.95890 -82.67867 2.28023 1.94883 -82.39776 503.25664
|
|
MELTING PROCESS: loop number 7 T-loop= 503.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 503.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.48535 -2.45981 1.42933
|
|
force_rgl> df(natom) -1.45705 0.83217 -0.25953
|
|
1505.0000 -85.05873 -82.75961 2.29912 1.92296 -82.67455 483.28168
|
|
1510.0000 -85.66800 -83.60892 2.05908 1.88955 -83.03200 495.25757
|
|
1515.0000 -85.43263 -82.95421 2.47842 1.88900 -83.03788 499.82746
|
|
1520.0000 -84.94610 -82.53756 2.40854 1.90324 -82.88554 489.97430
|
|
1525.0000 -85.54994 -82.95015 2.59979 1.88741 -83.05492 459.66752
|
|
1530.0000 -84.83040 -82.99205 1.83835 1.90837 -82.83069 496.24270
|
|
1535.0000 -85.38178 -83.32252 2.05926 1.87384 -83.20010 451.23118
|
|
1540.0000 -85.08062 -82.53650 2.54411 1.89701 -82.95218 472.47628
|
|
1545.0000 -84.69189 -82.49258 2.19932 1.92643 -82.63739 523.00580
|
|
1550.0000 -85.11342 -82.81748 2.29593 1.92389 -82.66464 510.14311
|
|
1555.0000 -85.20379 -82.91107 2.29272 1.94118 -82.47966 520.26787
|
|
1560.0000 -84.83328 -82.74794 2.08534 1.91319 -82.77907 478.45107
|
|
1565.0000 -85.04777 -83.13098 1.91678 1.86386 -83.30694 418.71362
|
|
1570.0000 -84.68222 -82.58445 2.09777 1.90185 -82.90045 460.67718
|
|
1575.0000 -84.81352 -81.99693 2.81659 1.93802 -82.51348 508.80055
|
|
1580.0000 -84.92123 -82.35216 2.56908 1.97378 -82.13085 556.85719
|
|
1585.0000 -85.00901 -82.73359 2.27542 1.92909 -82.60899 512.99745
|
|
1590.0000 -84.67051 -82.52998 2.14052 1.90463 -82.87065 500.96797
|
|
1595.0000 -85.29570 -83.45469 1.84101 1.88455 -83.08550 499.82394
|
|
1600.0000 -85.30519 -83.15433 2.15086 1.88011 -83.13301 493.72554
|
|
1605.0000 -85.41426 -82.86162 2.55264 1.89270 -82.99838 500.94857
|
|
1610.0000 -84.21870 -81.76814 2.45056 1.93183 -82.57967 530.28871
|
|
1615.0000 -85.43845 -82.95539 2.48306 1.98947 -81.96295 571.53083
|
|
1620.0000 -84.99650 -82.66004 2.33645 1.86873 -83.25485 424.25118
|
|
1625.0000 -85.09589 -82.72590 2.36999 1.89858 -82.93548 471.07651
|
|
1630.0000 -85.35863 -82.80539 2.55324 1.92610 -82.64100 508.72886
|
|
1635.0000 -84.53491 -82.27940 2.25551 1.88781 -83.05069 456.15220
|
|
1640.0000 -84.93326 -81.82916 3.10410 1.97590 -82.10812 560.37459
|
|
1645.0000 -84.81491 -82.48862 2.32629 1.94251 -82.46544 534.91194
|
|
1650.0000 -84.84994 -82.36379 2.48615 1.91159 -82.79625 509.81796
|
|
1655.0000 -85.38031 -82.83383 2.54647 1.94016 -82.49050 548.93834
|
|
1660.0000 -85.03459 -82.96892 2.06567 1.90665 -82.84913 537.80120
|
|
1665.0000 -85.66053 -84.03160 1.62893 1.84725 -83.48471 448.11679
|
|
1670.0000 -85.14420 -83.03602 2.10818 1.83454 -83.62061 432.26605
|
|
1675.0000 -84.84194 -82.33748 2.50446 1.90206 -82.89818 506.79803
|
|
1680.0000 -85.03755 -82.76884 2.26872 1.90696 -82.84577 498.40848
|
|
1685.0000 -84.88279 -82.92417 1.95862 1.87700 -83.16634 453.73433
|
|
1690.0000 -84.10010 -82.18166 1.91844 1.93234 -82.57423 493.71300
|
|
1695.0000 -84.95557 -82.85122 2.10435 1.95610 -82.32003 539.37620
|
|
1700.0000 -85.04073 -82.82253 2.21820 1.93009 -82.59830 478.46440
|
|
1705.0000 -85.34050 -82.74473 2.59577 1.92348 -82.66897 465.33089
|
|
1710.0000 -84.79544 -82.65047 2.14497 1.94050 -82.48691 497.01038
|
|
1715.0000 -84.77041 -82.76336 2.00704 1.92972 -82.60224 501.31482
|
|
1720.0000 -85.44617 -83.50025 1.94592 1.88411 -83.09026 449.46130
|
|
1725.0000 -85.54837 -83.70200 1.84637 1.84084 -83.55322 463.78847
|
|
1730.0000 -85.69577 -83.41779 2.27798 1.84192 -83.54165 459.55920
|
|
1735.0000 -85.24532 -83.27480 1.97051 1.85967 -83.35182 484.63293
|
|
1740.0000 -85.28482 -83.14138 2.14344 1.85517 -83.39988 459.60943
|
|
1745.0000 -84.94427 -82.65486 2.28941 1.90630 -82.85287 497.09790
|
|
1750.0000 -84.77793 -82.65461 2.12332 1.90363 -82.88139 477.86745
|
|
MELTING PROCESS: loop number 8 T-loop= 528.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 528.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.68064 1.65304 -0.74860
|
|
force_rgl> df(natom) 1.87912 -0.34927 1.63825
|
|
1755.0000 -84.09553 -81.70577 2.38976 1.95359 -82.34685 541.25424
|
|
1760.0000 -84.01940 -81.56729 2.45211 2.01461 -81.69396 594.39115
|
|
1765.0000 -84.63605 -82.11258 2.52347 2.01906 -81.64628 586.96223
|
|
1770.0000 -84.84260 -82.23966 2.60294 1.93920 -82.50080 526.01701
|
|
1775.0000 -84.92521 -82.98903 1.93617 1.93078 -82.59089 530.22281
|
|
1780.0000 -84.69645 -82.24603 2.45042 1.91357 -82.77502 524.20652
|
|
1785.0000 -83.76031 -81.55883 2.20149 1.97837 -82.08167 564.59221
|
|
1790.0000 -85.10088 -81.82734 3.27353 1.98827 -81.97572 553.21190
|
|
1795.0000 -84.87230 -82.75290 2.11940 1.95777 -82.30212 553.65701
|
|
1800.0000 -85.06094 -82.46843 2.59251 1.93466 -82.54942 505.06772
|
|
1805.0000 -85.23072 -82.81869 2.41204 1.92647 -82.63702 511.04298
|
|
1810.0000 -84.36523 -81.73468 2.63055 1.97223 -82.14734 565.04644
|
|
1815.0000 -84.45292 -82.03891 2.41401 1.95539 -82.32761 538.36724
|
|
1820.0000 -85.33029 -81.93153 3.39876 1.96537 -82.22080 565.91687
|
|
1825.0000 -85.30845 -83.13709 2.17137 1.93701 -82.52421 527.72386
|
|
1830.0000 -85.53759 -83.18731 2.35029 1.86103 -83.33719 459.38617
|
|
1835.0000 -85.46999 -83.00671 2.46328 1.89283 -82.99691 493.97010
|
|
1840.0000 -84.45047 -82.58881 1.86165 1.91345 -82.77630 526.19661
|
|
1845.0000 -84.77581 -82.68338 2.09243 1.91136 -82.79866 503.81714
|
|
1850.0000 -84.83213 -82.53762 2.29451 1.92417 -82.66166 489.68801
|
|
1855.0000 -84.92479 -82.67948 2.24531 1.91084 -82.80428 473.16118
|
|
1860.0000 -85.45926 -82.48240 2.97686 1.91694 -82.73901 524.34773
|
|
1865.0000 -84.99931 -82.22560 2.77371 1.90129 -82.90648 489.06636
|
|
1870.0000 -85.10190 -82.33261 2.76929 1.94551 -82.43334 552.13178
|
|
1875.0000 -84.56719 -82.15927 2.40792 1.98111 -82.05232 546.05427
|
|
1880.0000 -85.16815 -83.00844 2.15972 1.93882 -82.50487 518.86612
|
|
1885.0000 -85.47434 -83.84091 1.63343 1.85317 -83.42135 452.99109
|
|
1890.0000 -84.79073 -83.26992 1.52081 1.83857 -83.57758 452.27527
|
|
1895.0000 -84.98037 -82.86825 2.11212 1.89364 -82.98830 481.81374
|
|
1900.0000 -84.86882 -82.39746 2.47136 1.93987 -82.49367 521.20941
|
|
1905.0000 -84.39025 -81.58374 2.80651 1.94339 -82.45600 551.15339
|
|
1910.0000 -84.71986 -82.46076 2.25909 1.98254 -82.03708 557.02367
|
|
1915.0000 -84.64743 -82.38614 2.26130 1.99515 -81.90219 560.50680
|
|
1920.0000 -83.63661 -81.58076 2.05585 1.96264 -82.25004 522.85044
|
|
1925.0000 -84.29236 -81.54164 2.75072 2.05661 -81.24453 622.71006
|
|
1930.0000 -85.19388 -83.06816 2.12572 1.98794 -81.97931 555.86594
|
|
1935.0000 -84.85750 -82.60426 2.25324 1.90809 -82.83371 471.85389
|
|
1940.0000 -84.07805 -82.04910 2.02896 1.95949 -82.28367 540.16739
|
|
1945.0000 -84.97106 -82.21849 2.75257 1.94469 -82.44208 489.97976
|
|
1950.0000 -84.52849 -82.32979 2.19869 1.96946 -82.17706 538.66060
|
|
1955.0000 -84.30459 -82.05953 2.24506 1.96557 -82.21861 560.87805
|
|
1960.0000 -85.16057 -82.94309 2.21748 1.93896 -82.50339 527.33276
|
|
1965.0000 -85.13388 -83.21239 1.92149 1.86314 -83.31464 483.82782
|
|
1970.0000 -84.50650 -81.69929 2.80721 1.97451 -82.12303 570.05611
|
|
1975.0000 -85.01739 -82.22889 2.78850 1.98438 -82.01741 561.20367
|
|
1980.0000 -84.80688 -82.48566 2.32122 1.94734 -82.41366 566.66379
|
|
1985.0000 -84.50137 -82.40471 2.09667 1.97580 -82.10916 578.19677
|
|
1990.0000 -84.84294 -82.49782 2.34511 1.93078 -82.59087 534.75039
|
|
1995.0000 -85.13809 -82.74587 2.39221 1.93299 -82.56722 515.65012
|
|
2000.0000 -85.22081 -82.84648 2.37432 1.88544 -83.07598 481.72440
|
|
MELTING PROCESS: loop number 9 T-loop= 553.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 553.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.05998 -2.61266 -0.55337
|
|
force_rgl> df(natom) -2.41751 -1.32624 -0.35616
|
|
2005.0000 -84.34416 -81.28767 3.05650 1.96346 -82.24123 552.96042
|
|
2010.0000 -83.80906 -81.51592 2.29314 1.98969 -81.96058 586.70550
|
|
2015.0000 -84.63392 -82.30833 2.32559 2.02412 -81.59222 626.33776
|
|
2020.0000 -84.80120 -82.13647 2.66473 1.92776 -82.62316 516.09904
|
|
2025.0000 -84.88309 -81.83527 3.04783 2.00602 -81.78582 604.81034
|
|
2030.0000 -84.84861 -82.27356 2.57505 1.95298 -82.35341 549.81729
|
|
2035.0000 -84.97861 -82.46410 2.51451 1.94667 -82.42086 533.56295
|
|
2040.0000 -84.92091 -82.60304 2.31787 1.92674 -82.63417 532.00428
|
|
2045.0000 -84.73598 -82.31467 2.42131 1.96756 -82.19739 549.22180
|
|
2050.0000 -84.52700 -82.53255 1.99446 1.96114 -82.26608 528.35798
|
|
2055.0000 -85.41215 -83.43326 1.97889 1.93228 -82.57485 517.73133
|
|
2060.0000 -85.54634 -83.07183 2.47451 1.88605 -83.06955 500.42615
|
|
2065.0000 -85.04612 -82.31046 2.73566 1.91465 -82.76349 503.14172
|
|
2070.0000 -85.07006 -82.86931 2.20075 1.91534 -82.75608 536.68324
|
|
2075.0000 -84.99150 -82.81308 2.17842 1.88155 -83.11768 476.97587
|
|
2080.0000 -84.44961 -82.32717 2.12244 1.94169 -82.47419 526.46918
|
|
2085.0000 -83.81721 -81.44363 2.37358 1.97987 -82.06568 545.10769
|
|
2090.0000 -84.67324 -81.87482 2.79842 2.04311 -81.38896 584.70016
|
|
2095.0000 -84.19720 -81.40534 2.79186 2.00538 -81.79271 562.18977
|
|
2100.0000 -84.29134 -82.06809 2.22325 2.03062 -81.52257 621.84116
|
|
2105.0000 -85.29222 -83.04449 2.24773 1.92084 -82.69730 519.81793
|
|
2110.0000 -84.96674 -82.78872 2.17802 1.89905 -82.93040 490.22941
|
|
2115.0000 -83.72009 -81.29731 2.42277 1.97148 -82.15541 546.97765
|
|
2120.0000 -84.61388 -81.98600 2.62788 2.01230 -81.71867 577.29817
|
|
2125.0000 -84.99070 -82.37504 2.61566 1.97279 -82.14139 569.84653
|
|
2130.0000 -85.43918 -82.87418 2.56500 1.92267 -82.67766 542.03429
|
|
2135.0000 -84.93408 -82.46563 2.46845 1.91118 -82.80060 504.20390
|
|
2140.0000 -84.63201 -82.66336 1.96865 1.93817 -82.51188 533.79716
|
|
2145.0000 -84.72517 -82.07016 2.65501 1.95529 -82.32861 549.48424
|
|
2150.0000 -84.48393 -82.71100 1.77294 1.93133 -82.58502 538.73432
|
|
2155.0000 -84.97479 -82.80675 2.16804 1.95960 -82.28251 551.34185
|
|
2160.0000 -85.14210 -83.16721 1.97489 1.89178 -83.00816 481.80627
|
|
2165.0000 -85.39862 -83.49140 1.90721 1.87268 -83.21258 489.36159
|
|
2170.0000 -85.91409 -83.19192 2.72217 1.87384 -83.20013 475.25725
|
|
2175.0000 -85.23075 -83.23786 1.99289 1.87848 -83.15050 476.72963
|
|
2180.0000 -85.06157 -82.65506 2.40651 1.91966 -82.70988 495.04795
|
|
2185.0000 -84.85573 -82.78377 2.07196 1.92775 -82.62335 508.21788
|
|
2190.0000 -84.90576 -82.28691 2.61885 1.93093 -82.58929 524.72129
|
|
2195.0000 -85.25738 -83.18123 2.07614 1.90778 -82.83700 487.52005
|
|
2200.0000 -84.50031 -81.65784 2.84247 1.94819 -82.40465 563.04646
|
|
2205.0000 -84.49613 -82.24557 2.25056 1.99772 -81.87460 538.04842
|
|
2210.0000 -84.68883 -82.47611 2.21272 1.98526 -82.00798 530.35134
|
|
2215.0000 -85.55221 -82.36226 3.18995 1.92788 -82.62189 508.31436
|
|
2220.0000 -84.45843 -82.41646 2.04197 1.97126 -82.15780 539.94800
|
|
2225.0000 -84.59107 -81.64703 2.94404 1.96901 -82.18183 561.56115
|
|
2230.0000 -84.86104 -82.46990 2.39114 1.96133 -82.26402 562.63467
|
|
2235.0000 -84.63298 -82.50798 2.12500 1.95308 -82.35234 548.39256
|
|
2240.0000 -85.08271 -82.88976 2.19295 1.87402 -83.19822 463.34914
|
|
2245.0000 -84.84486 -82.28476 2.56010 1.94105 -82.48104 554.89000
|
|
2250.0000 -85.22675 -82.75087 2.47588 1.92742 -82.62688 527.35258
|
|
MELTING PROCESS: loop number 10 T-loop= 578.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 578.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.24447 0.31664 1.92952
|
|
force_rgl> df(natom) 0.34812 2.00425 -1.62935
|
|
2255.0000 -85.71977 -83.27010 2.44967 1.91006 -82.81263 527.65473
|
|
2260.0000 -84.98659 -82.81926 2.16733 1.88948 -83.03281 482.85797
|
|
2265.0000 -84.77746 -82.65345 2.12401 1.90199 -82.89894 477.84878
|
|
2270.0000 -84.78634 -82.38114 2.40520 1.95457 -82.33634 578.06809
|
|
2275.0000 -83.32372 -80.75852 2.56520 2.00731 -81.77204 571.27664
|
|
2280.0000 -84.31331 -81.23766 3.07565 2.08684 -80.92103 656.37698
|
|
2285.0000 -84.48856 -81.51048 2.97808 1.99951 -81.85553 601.37999
|
|
2290.0000 -84.59216 -81.59562 2.99654 2.00482 -81.79864 577.64280
|
|
2295.0000 -84.21256 -81.15316 3.05940 2.05517 -81.25990 631.98248
|
|
2300.0000 -83.77985 -81.12902 2.65084 2.02590 -81.57311 605.48771
|
|
2305.0000 -84.32287 -81.11517 3.20770 2.07603 -81.03676 619.64638
|
|
2310.0000 -83.34614 -80.89132 2.45482 2.04974 -81.31807 622.82114
|
|
2315.0000 -84.59375 -81.83075 2.76300 2.00228 -81.82588 587.19398
|
|
2320.0000 -83.74405 -81.36785 2.37620 2.01963 -81.64023 609.75555
|
|
2325.0000 -84.52691 -81.46902 3.05789 2.03173 -81.51079 614.05730
|
|
2330.0000 -84.41874 -82.02314 2.39560 1.99358 -81.91895 595.09301
|
|
2335.0000 -84.52861 -82.21005 2.31855 1.97848 -82.08050 567.17400
|
|
2340.0000 -84.32599 -81.74095 2.58504 1.99425 -81.91179 583.32073
|
|
2345.0000 -84.22499 -81.54857 2.67642 2.03540 -81.47151 602.25271
|
|
2350.0000 -84.36486 -82.03197 2.33289 1.98673 -81.99220 543.33322
|
|
2355.0000 -85.22905 -82.66755 2.56150 1.95428 -82.33940 527.22708
|
|
2360.0000 -84.80687 -82.63574 2.17114 1.93972 -82.49527 544.05631
|
|
2365.0000 -84.32373 -81.65144 2.67229 1.97622 -82.10468 552.93493
|
|
2370.0000 -84.67100 -81.95684 2.71416 2.00140 -81.83527 579.86957
|
|
2375.0000 -83.42734 -81.12457 2.30278 2.02417 -81.59159 605.45285
|
|
2380.0000 -83.81944 -80.56492 3.25453 2.09043 -80.88264 631.28827
|
|
2385.0000 -84.47764 -81.42338 3.05426 2.05528 -81.25880 599.71510
|
|
2390.0000 -84.06976 -80.66632 3.40345 2.05834 -81.22604 648.43205
|
|
2395.0000 -84.18012 -81.48722 2.69290 2.07151 -81.08513 653.90272
|
|
2400.0000 -84.68203 -82.07615 2.60588 2.00711 -81.77419 557.07967
|
|
2405.0000 -84.42943 -82.55200 1.87742 1.96749 -82.19809 547.25723
|
|
2410.0000 -84.72516 -81.79949 2.92567 1.99835 -81.86793 567.97766
|
|
2415.0000 -84.49402 -81.80608 2.68793 2.01717 -81.66656 585.45532
|
|
2420.0000 -84.51681 -82.18462 2.33219 2.02538 -81.57868 588.37565
|
|
2425.0000 -84.53932 -80.72873 3.81059 2.04879 -81.32822 609.28601
|
|
2430.0000 -83.58081 -81.27376 2.30705 2.06707 -81.13258 613.00156
|
|
2435.0000 -84.31492 -81.98090 2.33402 2.04692 -81.34821 581.61405
|
|
2440.0000 -84.31450 -81.94812 2.36638 1.99117 -81.94469 563.29256
|
|
2445.0000 -84.21686 -81.78439 2.43247 2.00433 -81.80393 558.13874
|
|
2450.0000 -84.35433 -82.49099 1.86334 1.99222 -81.93354 563.64941
|
|
2455.0000 -84.16029 -81.57535 2.58493 1.97229 -82.14672 569.52853
|
|
2460.0000 -84.03895 -81.62795 2.41100 2.04889 -81.32712 624.67861
|
|
2465.0000 -84.62713 -82.48650 2.14063 1.99252 -81.93031 580.05269
|
|
2470.0000 -83.75382 -81.58680 2.16702 2.00763 -81.76860 567.98233
|
|
2475.0000 -84.61050 -82.01334 2.59716 2.01296 -81.71154 545.48260
|
|
2480.0000 -83.96203 -81.74827 2.21376 2.00550 -81.79140 566.61788
|
|
2485.0000 -84.94080 -82.22983 2.71097 1.99109 -81.94553 565.85393
|
|
2490.0000 -85.25283 -82.56850 2.68433 1.97540 -82.11343 566.00788
|
|
2495.0000 -84.73592 -82.47168 2.26425 1.95251 -82.35834 540.26124
|
|
2500.0000 -85.36586 -82.19843 3.16743 1.96569 -82.21738 562.84164
|
|
MELTING PROCESS: loop number 11 T-loop= 603.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 603.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.53437 0.44330 0.16074
|
|
force_rgl> df(natom) 0.62555 1.21093 -2.23544
|
|
2505.0000 -83.98471 -82.15537 1.82935 1.94782 -82.40857 532.40698
|
|
2510.0000 -85.02113 -82.61297 2.40816 1.93162 -82.58194 531.76134
|
|
2515.0000 -84.44617 -81.47542 2.97075 2.01009 -81.74224 607.59527
|
|
2520.0000 -84.31259 -81.93742 2.37517 2.01340 -81.70690 602.26466
|
|
2525.0000 -85.30045 -82.25382 3.04663 1.98621 -81.99778 580.82451
|
|
2530.0000 -83.96798 -81.32765 2.64033 2.03069 -81.52183 622.91629
|
|
2535.0000 -84.92952 -82.00303 2.92650 1.96710 -82.20231 560.82132
|
|
2540.0000 -84.26972 -81.55755 2.71217 1.99664 -81.88615 597.94778
|
|
2545.0000 -84.13069 -80.95561 3.17508 2.03967 -81.42578 628.25729
|
|
2550.0000 -84.57915 -81.46632 3.11282 2.08995 -80.88783 658.08215
|
|
2555.0000 -84.03488 -81.05224 2.98264 2.06764 -81.12655 628.33869
|
|
2560.0000 -84.30667 -81.14370 3.16297 2.06248 -81.18168 644.91601
|
|
2565.0000 -84.07429 -81.42530 2.64898 2.04753 -81.34164 636.36861
|
|
2570.0000 -84.83889 -82.80372 2.03517 1.98514 -82.00922 587.86048
|
|
2575.0000 -84.53997 -81.97010 2.56987 1.94803 -82.40629 540.96057
|
|
2580.0000 -85.05542 -82.20155 2.85387 1.97656 -82.10106 572.30689
|
|
2585.0000 -83.71193 -80.94446 2.76748 1.99905 -81.86038 600.34509
|
|
2590.0000 -83.96372 -81.31236 2.65136 2.02383 -81.59524 605.73044
|
|
2595.0000 -84.42292 -81.74109 2.68183 2.03239 -81.50371 617.52294
|
|
2600.0000 -84.62685 -82.41223 2.21462 1.99364 -81.91835 571.08549
|
|
2605.0000 -84.86052 -81.92549 2.93504 1.97637 -82.10303 569.21711
|
|
2610.0000 -84.41027 -81.90794 2.50233 1.98890 -81.96899 591.33537
|
|
2615.0000 -83.33965 -80.44822 2.89143 2.07875 -81.00759 656.50753
|
|
2620.0000 -83.35147 -80.33778 3.01369 2.11193 -80.65257 688.73543
|
|
2625.0000 -83.94423 -81.48024 2.46399 2.04159 -81.40526 599.86993
|
|
2630.0000 -84.51830 -81.89634 2.62196 2.00424 -81.80489 579.09106
|
|
2635.0000 -85.07664 -81.89687 3.17976 1.97100 -82.16057 589.05679
|
|
2640.0000 -84.82814 -82.14576 2.68238 1.94907 -82.39518 571.43820
|
|
2645.0000 -84.60374 -82.79686 1.80687 1.97940 -82.07063 580.60614
|
|
2650.0000 -84.03971 -81.42128 2.61843 2.00138 -81.83545 600.44776
|
|
2655.0000 -84.46915 -81.07661 3.39254 2.04236 -81.39696 611.87793
|
|
2660.0000 -83.85969 -80.32737 3.53231 2.07792 -81.01648 644.04241
|
|
2665.0000 -83.96773 -81.00519 2.96254 2.12930 -80.46679 661.89541
|
|
2670.0000 -84.50092 -81.97771 2.52320 2.03331 -81.49388 581.73507
|
|
2675.0000 -84.43096 -81.53900 2.89196 1.97855 -82.07975 546.47412
|
|
2680.0000 -83.39004 -80.10060 3.28944 2.10150 -80.76425 667.37475
|
|
2685.0000 -83.43787 -80.94260 2.49527 2.11793 -80.58838 694.80657
|
|
2690.0000 -83.32786 -80.89758 2.43028 2.10230 -80.75569 636.97424
|
|
2695.0000 -84.47307 -80.83864 3.63443 2.08982 -80.88922 662.90511
|
|
2700.0000 -83.93990 -80.96280 2.97710 2.08172 -80.97585 673.91643
|
|
2705.0000 -84.16198 -80.90978 3.25220 2.09249 -80.86062 681.93926
|
|
2710.0000 -83.95153 -81.60767 2.34386 2.03045 -81.52443 601.02590
|
|
2715.0000 -85.02778 -81.76655 3.26124 2.04092 -81.41236 639.61064
|
|
2720.0000 -84.72699 -81.37687 3.35012 2.04799 -81.33680 653.72131
|
|
2725.0000 -84.77460 -81.63195 3.14265 2.00834 -81.76099 624.15385
|
|
2730.0000 -85.19958 -82.34900 2.85058 1.99716 -81.88063 573.53645
|
|
2735.0000 -84.99110 -82.48792 2.50318 1.92207 -82.68414 524.76969
|
|
2740.0000 -84.74483 -82.44055 2.30429 1.95342 -82.34865 553.83631
|
|
2745.0000 -83.92021 -80.45536 3.46485 2.01883 -81.64882 595.31982
|
|
2750.0000 -84.56705 -81.24593 3.32112 2.09891 -80.79193 683.21016
|
|
MELTING PROCESS: loop number 12 T-loop= 628.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 628.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.19521 3.47726 -3.63650
|
|
force_rgl> df(natom) 2.00118 -1.70546 -0.18669
|
|
2755.0000 -84.71359 -82.17578 2.53781 2.00522 -81.79440 575.93581
|
|
2760.0000 -84.17280 -81.85531 2.31749 1.96074 -82.27036 539.32170
|
|
2765.0000 -83.19548 -80.84596 2.34953 2.05643 -81.24646 624.93353
|
|
2770.0000 -84.06986 -81.56735 2.50251 2.06878 -81.11433 613.87439
|
|
2775.0000 -84.56552 -82.04793 2.51759 2.00166 -81.83248 579.90955
|
|
2780.0000 -84.23002 -81.50775 2.72227 2.03540 -81.47145 613.89495
|
|
2785.0000 -84.67058 -81.44174 3.22884 2.02629 -81.56894 595.99177
|
|
2790.0000 -84.86906 -82.61187 2.25719 1.98993 -81.95805 586.41529
|
|
2795.0000 -84.25467 -81.79470 2.45997 1.94564 -82.43191 517.96641
|
|
2800.0000 -83.74110 -81.11453 2.62657 2.05581 -81.25304 638.95627
|
|
2805.0000 -84.47617 -81.69177 2.78440 2.02890 -81.54105 628.16626
|
|
2810.0000 -84.07015 -81.28330 2.78685 2.02482 -81.58468 606.36502
|
|
2815.0000 -84.41272 -82.03089 2.38183 2.01815 -81.65608 603.88939
|
|
2820.0000 -85.02933 -82.22461 2.80472 1.94562 -82.43209 523.33109
|
|
2825.0000 -83.64878 -80.79589 2.85289 2.06463 -81.15876 623.69204
|
|
2830.0000 -83.24465 -80.72996 2.51470 2.07202 -81.07963 618.15782
|
|
2835.0000 -83.61672 -79.66308 3.95364 2.12054 -80.56044 673.66747
|
|
2840.0000 -84.35920 -80.82254 3.53665 2.14182 -80.33281 725.14399
|
|
2845.0000 -83.75403 -81.36051 2.39351 2.07344 -81.06448 635.39946
|
|
2850.0000 -83.92410 -80.89704 3.02706 2.06675 -81.13606 648.09328
|
|
2855.0000 -85.45310 -82.70813 2.74497 1.97281 -82.14116 567.94662
|
|
2860.0000 -84.69411 -82.04559 2.64852 1.89250 -83.00044 491.66710
|
|
2865.0000 -84.17489 -80.89648 3.27841 2.03890 -81.43403 625.17531
|
|
2870.0000 -83.76902 -80.56174 3.20728 2.08614 -80.92858 674.59879
|
|
2875.0000 -83.10954 -80.11153 2.99801 2.12207 -80.54412 655.99831
|
|
2880.0000 -83.18788 -80.51715 2.67073 2.12439 -80.51931 663.68897
|
|
2885.0000 -84.79274 -81.23635 3.55639 2.04234 -81.39723 604.64912
|
|
2890.0000 -83.81291 -80.92942 2.88349 2.08008 -80.99341 662.80747
|
|
2895.0000 -84.15816 -81.75924 2.39892 2.07608 -81.03620 641.53962
|
|
2900.0000 -84.59594 -81.92520 2.67074 1.99364 -81.91829 577.24515
|
|
2905.0000 -83.69049 -80.94902 2.74147 2.05879 -81.22123 639.06667
|
|
2910.0000 -83.84747 -81.41716 2.43031 2.08465 -80.94447 643.25606
|
|
2915.0000 -83.89344 -81.23616 2.65728 2.03086 -81.52009 574.55225
|
|
2920.0000 -84.41498 -81.06407 3.35091 2.07947 -80.99988 616.42278
|
|
2925.0000 -84.88422 -82.17925 2.70497 1.98445 -82.01660 555.36221
|
|
2930.0000 -83.93287 -81.55699 2.37588 1.98909 -81.96697 555.79360
|
|
2935.0000 -84.23045 -81.34393 2.88652 2.04618 -81.35614 608.18644
|
|
2940.0000 -84.08594 -80.95495 3.13099 2.09025 -80.88461 668.37801
|
|
2945.0000 -83.87679 -80.57279 3.30400 2.10985 -80.67484 685.70688
|
|
2950.0000 -83.57034 -80.13708 3.43326 2.13015 -80.45764 725.68526
|
|
2955.0000 -83.76078 -81.18565 2.57512 2.10297 -80.74847 705.90152
|
|
2960.0000 -84.51884 -81.73706 2.78178 2.05644 -81.24631 638.13076
|
|
2965.0000 -83.62723 -81.11613 2.51110 2.01650 -81.67365 592.71808
|
|
2970.0000 -83.88366 -80.89764 2.98601 2.07494 -81.04839 657.26409
|
|
2975.0000 -83.88035 -80.91030 2.97005 2.08808 -80.90777 655.00906
|
|
2980.0000 -83.84925 -81.02707 2.82218 2.08186 -80.97432 676.87752
|
|
2985.0000 -83.95050 -81.33514 2.61536 2.05749 -81.23511 646.98298
|
|
2990.0000 -83.56879 -80.93182 2.63697 2.07741 -81.02196 600.94798
|
|
2995.0000 -82.87867 -80.79407 2.08461 2.03635 -81.46136 568.33285
|
|
3000.0000 -83.12684 -80.38776 2.73908 2.15873 -80.15181 730.52915
|
|
MELTING PROCESS: loop number 13 T-loop= 653.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 653.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.25121 -0.00469 -1.73805
|
|
force_rgl> df(natom) -1.78203 3.98890 1.80802
|
|
3005.0000 -84.38175 -81.22557 3.15618 2.13005 -80.45871 676.43972
|
|
3010.0000 -84.48103 -81.15170 3.32932 2.06279 -81.17836 625.67363
|
|
3015.0000 -83.56832 -79.97809 3.59022 2.13257 -80.43181 684.27382
|
|
3020.0000 -84.55779 -81.22017 3.33762 2.11492 -80.62060 692.80117
|
|
3025.0000 -83.91915 -80.19788 3.72126 2.11600 -80.60902 710.58658
|
|
3030.0000 -83.83215 -80.42854 3.40360 2.18122 -79.91123 716.82532
|
|
3035.0000 -83.75374 -80.34507 3.40867 2.15568 -80.18449 680.77577
|
|
3040.0000 -83.64201 -80.74767 2.89433 2.09647 -80.81805 641.33010
|
|
3045.0000 -84.25644 -81.02488 3.23157 2.08827 -80.90579 657.30844
|
|
3050.0000 -83.44207 -81.06707 2.37500 2.06217 -81.18506 646.97843
|
|
3055.0000 -84.49886 -81.44550 3.05336 2.06617 -81.14228 659.10012
|
|
3060.0000 -84.30357 -81.38430 2.91927 2.03574 -81.46782 606.94085
|
|
3065.0000 -83.39303 -80.44612 2.94690 2.10819 -80.69266 678.58371
|
|
3070.0000 -83.00482 -80.48529 2.51953 2.15395 -80.20298 699.87667
|
|
3075.0000 -83.91892 -80.39181 3.52711 2.11216 -80.65015 652.43176
|
|
3080.0000 -84.05091 -80.78199 3.26892 2.10212 -80.75757 669.81774
|
|
3085.0000 -84.90659 -82.16654 2.74005 2.01008 -81.74242 591.18365
|
|
3090.0000 -84.22003 -81.67063 2.54940 2.02977 -81.53177 609.37935
|
|
3095.0000 -84.31051 -81.17036 3.14016 2.06203 -81.18651 656.60009
|
|
3100.0000 -84.42823 -81.27893 3.14930 2.07135 -81.08682 636.08905
|
|
3105.0000 -84.00904 -80.98548 3.02356 2.09080 -80.87871 715.38274
|
|
3110.0000 -83.25138 -80.06179 3.18959 2.11842 -80.58318 648.27704
|
|
3115.0000 -83.57619 -80.16581 3.41038 2.14799 -80.26682 720.15248
|
|
3120.0000 -83.61199 -80.44273 3.16926 2.11970 -80.56950 678.66899
|
|
3125.0000 -83.65675 -80.44881 3.20795 2.13402 -80.41625 707.62031
|
|
3130.0000 -83.51384 -81.11338 2.40046 2.09185 -80.86743 666.20943
|
|
3135.0000 -83.77397 -80.92534 2.84863 2.10643 -80.71145 664.79537
|
|
3140.0000 -83.48431 -80.56658 2.91772 2.11640 -80.60482 660.37804
|
|
3145.0000 -83.26751 -80.54034 2.72717 2.11438 -80.62637 655.26356
|
|
3150.0000 -83.25000 -79.64841 3.60159 2.16642 -80.06963 754.74463
|
|
3155.0000 -82.52224 -78.93625 3.58599 2.23148 -79.37347 758.28145
|
|
3160.0000 -82.92513 -79.73869 3.18644 2.21565 -79.54277 716.59603
|
|
3165.0000 -83.13421 -80.37840 2.75581 2.17745 -79.95152 670.53815
|
|
3170.0000 -84.10731 -81.31560 2.79171 2.09028 -80.88423 623.15933
|
|
3175.0000 -83.12053 -80.34562 2.77491 2.10734 -80.70177 666.95279
|
|
3180.0000 -85.18870 -82.41267 2.77602 2.02274 -81.60699 612.46450
|
|
3185.0000 -84.70200 -81.75558 2.94642 1.99329 -81.92205 616.04165
|
|
3190.0000 -84.24359 -81.35462 2.88897 2.02552 -81.57724 633.23960
|
|
3195.0000 -84.37591 -81.68635 2.68956 2.02305 -81.60367 624.82268
|
|
3200.0000 -83.47174 -80.35318 3.11855 2.09096 -80.87699 678.51138
|
|
3205.0000 -84.02955 -81.33861 2.69094 2.09568 -80.82648 675.25912
|
|
3210.0000 -83.82565 -81.22636 2.59929 2.07907 -81.00423 620.48202
|
|
3215.0000 -83.99483 -81.13710 2.85773 2.05570 -81.25428 638.87355
|
|
3220.0000 -85.03796 -81.78578 3.25218 2.09334 -80.85150 682.97279
|
|
3225.0000 -83.99205 -80.62070 3.37136 2.09487 -80.83517 668.09653
|
|
3230.0000 -83.19797 -80.42903 2.76894 2.10263 -80.75209 649.89613
|
|
3235.0000 -83.82725 -81.01352 2.81373 2.12825 -80.47797 691.51682
|
|
3240.0000 -83.12679 -80.72755 2.39923 2.13148 -80.44341 715.28850
|
|
3245.0000 -84.59308 -81.34130 3.25177 2.08442 -80.94697 648.28685
|
|
3250.0000 -83.44856 -80.58341 2.86516 2.06663 -81.13735 637.99742
|
|
MELTING PROCESS: loop number 14 T-loop= 678.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 678.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.63309 0.43898 -2.24771
|
|
force_rgl> df(natom) 2.10068 -2.37005 2.01931
|
|
3255.0000 -83.15403 -80.44165 2.71238 2.12718 -80.48947 691.92718
|
|
3260.0000 -83.57056 -80.51804 3.05253 2.09302 -80.85500 652.66453
|
|
3265.0000 -83.94333 -80.94447 2.99886 2.10677 -80.70778 671.98158
|
|
3270.0000 -84.19314 -80.97854 3.21460 2.10640 -80.71178 699.32690
|
|
3275.0000 -82.73404 -79.60872 3.12532 2.15231 -80.22050 706.19091
|
|
3280.0000 -83.84850 -80.50416 3.34434 2.13475 -80.40848 690.92741
|
|
3285.0000 -84.46809 -81.51103 2.95706 2.03342 -81.49266 606.52226
|
|
3290.0000 -84.48699 -81.29844 3.18855 2.04833 -81.33310 625.99518
|
|
3295.0000 -84.18653 -81.67862 2.50791 2.10456 -80.73144 672.39715
|
|
3300.0000 -84.76214 -81.62652 3.13562 2.05876 -81.22157 658.08434
|
|
3305.0000 -84.42259 -81.79953 2.62307 1.99993 -81.85104 601.05913
|
|
3310.0000 -83.94411 -80.63910 3.30501 2.06920 -81.10977 634.42690
|
|
3315.0000 -83.53510 -80.81394 2.72116 2.11382 -80.63235 705.83954
|
|
3320.0000 -83.65664 -80.52043 3.13621 2.11850 -80.58236 670.11140
|
|
3325.0000 -82.62193 -79.84035 2.78158 2.17057 -80.02516 713.28872
|
|
3330.0000 -83.51384 -79.38439 4.12945 2.16356 -80.10018 708.10938
|
|
3335.0000 -83.90797 -80.95339 2.95458 2.13716 -80.38266 733.39516
|
|
3340.0000 -84.07815 -80.52776 3.55039 2.06809 -81.12167 634.22735
|
|
3345.0000 -83.26553 -79.53191 3.73362 2.18877 -79.83043 729.25236
|
|
3350.0000 -82.82594 -79.23227 3.59367 2.22505 -79.44223 788.12022
|
|
3355.0000 -84.14543 -80.66579 3.47964 2.15529 -80.18862 734.80425
|
|
3360.0000 -83.41169 -80.06246 3.34923 2.13690 -80.38540 724.96415
|
|
3365.0000 -83.72079 -80.63938 3.08141 2.14202 -80.33062 746.98279
|
|
3370.0000 -83.20099 -80.13227 3.06871 2.11177 -80.65433 697.56569
|
|
3375.0000 -83.48116 -79.97485 3.50631 2.16707 -80.06260 732.43950
|
|
3380.0000 -83.35632 -79.55208 3.80424 2.22255 -79.46902 755.80954
|
|
3385.0000 -84.07861 -80.57039 3.50822 2.15224 -80.22133 672.56488
|
|
3390.0000 -84.14598 -81.82285 2.32313 2.07417 -81.05669 613.50558
|
|
3395.0000 -83.58625 -80.91387 2.67238 2.07757 -81.02026 599.21535
|
|
3400.0000 -84.16786 -81.71755 2.45031 2.06844 -81.11796 632.69370
|
|
3405.0000 -84.03852 -81.18071 2.85781 2.08501 -80.94062 641.80823
|
|
3410.0000 -84.02660 -81.38883 2.63777 2.04416 -81.37775 602.46194
|
|
3415.0000 -84.57171 -81.65816 2.91354 2.08708 -80.91849 685.83105
|
|
3420.0000 -83.98355 -81.32655 2.65701 2.02574 -81.57488 633.80121
|
|
3425.0000 -83.72237 -80.78799 2.93438 2.06594 -81.14467 645.09595
|
|
3430.0000 -84.11094 -81.35911 2.75183 2.10404 -80.73701 675.14404
|
|
3435.0000 -84.03833 -81.60317 2.43515 2.02485 -81.58435 573.48357
|
|
3440.0000 -83.99203 -80.38517 3.60686 2.09851 -80.79626 685.41423
|
|
3445.0000 -84.38571 -80.90441 3.48130 2.10154 -80.76379 699.48193
|
|
3450.0000 -83.84027 -80.99016 2.85011 2.10812 -80.69335 671.40779
|
|
3455.0000 -84.78585 -82.12152 2.66433 2.07391 -81.05947 634.15220
|
|
3460.0000 -83.82462 -80.50685 3.31777 2.04593 -81.35877 645.62977
|
|
3465.0000 -84.30654 -80.33272 3.97382 2.15030 -80.24207 716.52208
|
|
3470.0000 -84.18767 -80.51520 3.67247 2.11381 -80.63255 718.19225
|
|
3475.0000 -82.74589 -80.22811 2.51779 2.12841 -80.47630 705.84580
|
|
3480.0000 -83.64070 -80.45268 3.18801 2.13529 -80.40271 682.66577
|
|
3485.0000 -84.28733 -81.46463 2.82271 2.11041 -80.66885 724.52645
|
|
3490.0000 -83.07103 -80.10524 2.96578 2.09618 -80.82111 654.40769
|
|
3495.0000 -83.15047 -80.09008 3.06039 2.16394 -80.09609 688.47661
|
|
3500.0000 -83.20969 -79.41829 3.79141 2.20259 -79.68256 722.14763
|
|
MELTING PROCESS: loop number 15 T-loop= 703.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 703.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.33902 -0.93907 -1.85612
|
|
force_rgl> df(natom) 0.94582 11.55632 0.01910
|
|
3505.0000 -83.12468 -80.26302 2.86166 2.19516 -79.76209 760.10253
|
|
3510.0000 -83.17068 -80.36826 2.80242 2.13614 -80.39360 702.09285
|
|
3515.0000 -82.33441 -79.41619 2.91822 2.15070 -80.23773 685.58069
|
|
3520.0000 -82.97521 -80.06039 2.91482 2.20022 -79.70794 734.38578
|
|
3525.0000 -83.11610 -79.75719 3.35891 2.16990 -80.03238 707.56689
|
|
3530.0000 -83.17522 -80.84463 2.33059 2.13015 -80.45770 704.38746
|
|
3535.0000 -82.00138 -79.10865 2.89273 2.20014 -79.70880 758.31393
|
|
3540.0000 -82.47321 -79.75966 2.71355 2.21826 -79.51487 788.03248
|
|
3545.0000 -83.65620 -80.45589 3.20031 2.18392 -79.88236 704.57380
|
|
3550.0000 -82.82761 -80.10039 2.72722 2.12997 -80.45962 696.53843
|
|
3555.0000 -83.85943 -80.85565 3.00378 2.11642 -80.60461 673.15776
|
|
3560.0000 -84.39184 -81.47647 2.91537 2.06612 -81.14280 648.49443
|
|
3565.0000 -84.12558 -81.10750 3.01808 2.04670 -81.35054 622.19887
|
|
3570.0000 -83.09636 -79.65418 3.44219 2.14860 -80.26023 730.67311
|
|
3575.0000 -83.50079 -80.27521 3.22558 2.17627 -79.96413 757.22842
|
|
3580.0000 -82.95748 -79.96346 2.99402 2.13468 -80.40923 681.66649
|
|
3585.0000 -83.59345 -80.32234 3.27112 2.18813 -79.83731 722.14053
|
|
3590.0000 -83.69348 -80.21244 3.48104 2.13711 -80.38317 704.63798
|
|
3595.0000 -83.23641 -80.31055 2.92585 2.15965 -80.14204 729.36600
|
|
3600.0000 -82.62640 -79.80284 2.82356 2.16035 -80.13453 721.06759
|
|
3605.0000 -83.74975 -80.83019 2.91956 2.14544 -80.29410 690.68914
|
|
3610.0000 -84.08708 -80.43743 3.64965 2.10421 -80.73525 652.31279
|
|
3615.0000 -84.23117 -81.34199 2.88918 2.12158 -80.54937 672.07604
|
|
3620.0000 -83.80810 -80.81709 2.99101 2.08001 -80.99416 664.87218
|
|
3625.0000 -83.22387 -80.62661 2.59726 2.06058 -81.20203 637.58676
|
|
3630.0000 -82.83172 -79.23619 3.59553 2.19619 -79.75103 782.80326
|
|
3635.0000 -82.95886 -79.76502 3.19384 2.22474 -79.44560 741.75948
|
|
3640.0000 -83.88342 -79.62260 4.26082 2.16127 -80.12465 718.71407
|
|
3645.0000 -83.02390 -80.43703 2.58686 2.21284 -79.57291 762.83866
|
|
3650.0000 -83.92973 -80.72909 3.20064 2.05954 -81.21316 613.61700
|
|
3655.0000 -83.96743 -81.22195 2.74548 2.02606 -81.57136 627.18378
|
|
3660.0000 -82.52712 -79.07536 3.45176 2.16958 -80.03582 719.51524
|
|
3665.0000 -83.78860 -80.88448 2.90413 2.16551 -80.07931 710.78362
|
|
3670.0000 -83.48088 -80.43632 3.04456 2.15797 -80.16000 717.76938
|
|
3675.0000 -83.42420 -79.97306 3.45114 2.13273 -80.43007 692.54924
|
|
3680.0000 -83.58220 -79.94088 3.64132 2.19154 -79.80078 729.76346
|
|
3685.0000 -83.64727 -80.13859 3.50868 2.16885 -80.04356 746.10216
|
|
3690.0000 -82.98169 -79.69224 3.28945 2.18181 -79.90491 721.16824
|
|
3695.0000 -83.71559 -80.56939 3.14620 2.19724 -79.73982 747.04100
|
|
3700.0000 -83.47702 -80.23596 3.24106 2.15738 -80.16634 738.38266
|
|
3705.0000 -84.61150 -81.53131 3.08019 2.04779 -81.33887 622.00019
|
|
3710.0000 -83.65719 -81.49834 2.15885 2.05769 -81.23293 609.36684
|
|
3715.0000 -83.53668 -80.34589 3.19079 2.08684 -80.92107 671.71920
|
|
3720.0000 -83.79441 -80.80520 2.98921 2.11311 -80.63998 703.68191
|
|
3725.0000 -83.66136 -81.05064 2.61072 2.12552 -80.50723 697.24098
|
|
3730.0000 -83.66606 -80.46455 3.20151 2.08306 -80.96147 654.76093
|
|
3735.0000 -83.91161 -80.76280 3.14881 2.14074 -80.34439 724.78865
|
|
3740.0000 -84.43931 -81.05481 3.38451 2.11282 -80.64306 697.07616
|
|
3745.0000 -84.74513 -81.89545 2.84968 2.03431 -81.48310 640.44149
|
|
3750.0000 -83.98956 -80.52421 3.46534 2.06532 -81.15138 664.70495
|
|
MELTING PROCESS: loop number 16 T-loop= 728.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 728.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.18927 -2.33894 -1.57139
|
|
force_rgl> df(natom) 0.12525 0.23733 -0.99981
|
|
3755.0000 -83.41189 -80.22366 3.18824 2.11994 -80.56691 695.59644
|
|
3760.0000 -83.25651 -80.41090 2.84561 2.13929 -80.35988 694.03448
|
|
3765.0000 -81.78356 -78.65783 3.12573 2.19286 -79.78671 743.29002
|
|
3770.0000 -83.03365 -79.92454 3.10911 2.21476 -79.55230 740.23982
|
|
3775.0000 -83.52849 -80.21140 3.31709 2.16087 -80.12892 712.66611
|
|
3780.0000 -83.83914 -79.54418 4.29496 2.22736 -79.41752 783.37472
|
|
3785.0000 -83.56639 -80.15122 3.41518 2.16109 -80.12663 703.63750
|
|
3790.0000 -83.29166 -79.51224 3.77942 2.19653 -79.74745 769.17702
|
|
3795.0000 -81.56073 -77.92110 3.63963 2.32347 -78.38918 831.46489
|
|
3800.0000 -84.01130 -80.71276 3.29854 2.19353 -79.77954 736.06531
|
|
3805.0000 -83.44162 -80.51596 2.92566 2.10463 -80.73069 655.35706
|
|
3810.0000 -84.07644 -80.87621 3.20023 2.10528 -80.72372 686.64863
|
|
3815.0000 -83.64315 -79.90407 3.73908 2.13749 -80.37915 736.90351
|
|
3820.0000 -83.64014 -80.55022 3.08992 2.13322 -80.42479 703.82643
|
|
3825.0000 -83.91056 -80.12263 3.78793 2.11788 -80.58896 673.88981
|
|
3830.0000 -83.45162 -80.70839 2.74322 2.15819 -80.15768 711.99116
|
|
3835.0000 -82.55979 -80.25928 2.30051 2.12580 -80.50421 677.84460
|
|
3840.0000 -81.94199 -78.74071 3.20129 2.24216 -79.25920 794.16933
|
|
3845.0000 -83.29843 -79.06112 4.23732 2.28961 -78.75144 776.00481
|
|
3850.0000 -82.66426 -79.52196 3.14230 2.28370 -78.81471 845.10987
|
|
3855.0000 -83.67400 -80.29636 3.37765 2.20498 -79.65702 737.06711
|
|
3860.0000 -83.84520 -80.54418 3.30102 2.15364 -80.20628 707.98591
|
|
3865.0000 -82.66588 -79.32165 3.34423 2.18342 -79.88771 756.44266
|
|
3870.0000 -82.35762 -79.46419 2.89343 2.26870 -78.97520 801.17104
|
|
3875.0000 -84.14156 -80.25524 3.88632 2.23912 -79.29167 780.39351
|
|
3880.0000 -82.61523 -79.67592 2.93931 2.20539 -79.65262 767.44054
|
|
3885.0000 -82.82450 -79.92374 2.90075 2.23249 -79.36267 776.14697
|
|
3890.0000 -82.06198 -79.34970 2.71228 2.23731 -79.31108 747.02015
|
|
3895.0000 -83.66012 -79.41737 4.24275 2.24399 -79.23961 786.19753
|
|
3900.0000 -83.03138 -79.91294 3.11845 2.23553 -79.33006 791.48362
|
|
3905.0000 -83.80193 -80.47127 3.33067 2.13791 -80.37462 694.07866
|
|
3910.0000 -83.38202 -80.69736 2.68467 2.12717 -80.48952 713.04167
|
|
3915.0000 -83.08928 -79.93573 3.15355 2.14821 -80.26444 727.24118
|
|
3920.0000 -82.69947 -78.84864 3.85083 2.24219 -79.25881 789.85700
|
|
3925.0000 -84.45978 -80.95999 3.49979 2.17925 -79.93234 749.37741
|
|
3930.0000 -84.40391 -80.92546 3.47846 2.04513 -81.36735 637.76843
|
|
3935.0000 -83.87765 -79.66967 4.20798 2.09830 -80.79843 663.49755
|
|
3940.0000 -82.46224 -79.38943 3.07281 2.19649 -79.74786 762.40002
|
|
3945.0000 -83.43798 -80.46654 2.97143 2.17088 -80.02186 733.21801
|
|
3950.0000 -84.19183 -80.61677 3.57506 2.14199 -80.33098 720.08145
|
|
3955.0000 -83.20917 -79.20353 4.00565 2.17807 -79.94490 730.03432
|
|
3960.0000 -83.94212 -79.45214 4.48999 2.24565 -79.22181 809.21592
|
|
3965.0000 -83.79959 -80.76076 3.03882 2.17094 -80.02117 727.14803
|
|
3970.0000 -84.24803 -81.30582 2.94221 2.07417 -81.05661 644.56939
|
|
3975.0000 -83.37453 -80.22392 3.15061 2.10746 -80.70049 682.14459
|
|
3980.0000 -84.06732 -81.18287 2.88445 2.10695 -80.70586 636.72171
|
|
3985.0000 -83.69365 -80.70521 2.98844 2.14490 -80.29984 650.62536
|
|
3990.0000 -83.21027 -80.04544 3.16483 2.14588 -80.28940 662.32772
|
|
3995.0000 -82.85375 -80.38387 2.46988 2.17270 -80.00233 670.83385
|
|
4000.0000 -83.36788 -80.05380 3.31407 2.16887 -80.04337 700.21514
|
|
MELTING PROCESS: loop number 17 T-loop= 753.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 753.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.27500 -0.28565 -2.39953
|
|
force_rgl> df(natom) -3.91545 0.83295 3.42978
|
|
4005.0000 -82.69963 -79.36525 3.33437 2.20474 -79.65959 744.11381
|
|
4010.0000 -82.53637 -79.31675 3.21962 2.24109 -79.27058 785.46879
|
|
4015.0000 -82.86629 -78.93738 3.92891 2.25369 -79.13580 790.78150
|
|
4020.0000 -82.86386 -79.77008 3.09377 2.24185 -79.26250 782.20740
|
|
4025.0000 -82.42081 -79.92988 2.49093 2.22646 -79.42712 791.18119
|
|
4030.0000 -83.38616 -80.44545 2.94071 2.13479 -80.40805 716.61610
|
|
4035.0000 -83.13114 -79.74975 3.38139 2.17405 -79.98791 707.92728
|
|
4040.0000 -82.12479 -78.65896 3.46583 2.22691 -79.42234 766.34257
|
|
4045.0000 -82.17478 -78.00586 4.16892 2.31007 -78.53249 760.36881
|
|
4050.0000 -81.59180 -77.73694 3.85486 2.34823 -78.12425 840.87356
|
|
4055.0000 -82.74964 -79.37117 3.37847 2.36160 -77.98123 847.37562
|
|
4060.0000 -83.64258 -81.08080 2.56178 2.21050 -79.59789 779.45543
|
|
4065.0000 -83.45424 -80.39269 3.06155 2.06866 -81.11555 655.57462
|
|
4070.0000 -83.27257 -80.35248 2.92009 2.17447 -79.98343 729.28523
|
|
4075.0000 -82.93577 -79.44479 3.49097 2.12492 -80.51358 699.40214
|
|
4080.0000 -83.06486 -79.28536 3.77950 2.19758 -79.73620 772.57791
|
|
4085.0000 -83.36982 -80.00849 3.36133 2.22542 -79.43830 770.26751
|
|
4090.0000 -83.09840 -79.40751 3.69090 2.19083 -79.80835 782.84037
|
|
4095.0000 -83.84102 -80.73613 3.10489 2.18812 -79.83738 746.45268
|
|
4100.0000 -83.44756 -80.39105 3.05651 2.09835 -80.79796 662.93090
|
|
4105.0000 -84.62451 -81.25070 3.37381 2.05088 -81.30585 639.93977
|
|
4110.0000 -83.74817 -80.82808 2.92009 2.08372 -80.95450 651.32720
|
|
4115.0000 -83.51511 -80.88550 2.62961 2.10158 -80.76340 661.70963
|
|
4120.0000 -83.42721 -79.84687 3.58034 2.14104 -80.34119 724.80618
|
|
4125.0000 -83.60749 -80.33845 3.26904 2.18454 -79.87566 751.97242
|
|
4130.0000 -83.58347 -80.55233 3.03113 2.11570 -80.61228 684.84903
|
|
4135.0000 -84.20332 -81.01034 3.19298 2.10893 -80.68472 661.32057
|
|
4140.0000 -83.67573 -80.29826 3.37747 2.13622 -80.39270 733.91851
|
|
4145.0000 -83.23103 -79.96112 3.26991 2.20071 -79.70265 786.80960
|
|
4150.0000 -83.15887 -79.67386 3.48501 2.19107 -79.80578 729.82696
|
|
4155.0000 -82.33686 -79.53361 2.80325 2.18077 -79.91607 702.49846
|
|
4160.0000 -82.42865 -78.77061 3.65804 2.27073 -78.95353 779.56181
|
|
4165.0000 -82.64704 -79.01149 3.63555 2.27857 -78.86956 837.47800
|
|
4170.0000 -82.75882 -78.63669 4.12213 2.30161 -78.62307 870.36514
|
|
4175.0000 -83.26111 -79.10536 4.15575 2.27047 -78.95630 841.06826
|
|
4180.0000 -82.11884 -78.15110 3.96774 2.30982 -78.53519 855.96201
|
|
4185.0000 -83.13169 -78.66088 4.47081 2.30663 -78.56931 900.17888
|
|
4190.0000 -83.11282 -79.38957 3.72325 2.25470 -79.12497 779.39459
|
|
4195.0000 -84.07050 -80.05471 4.01579 2.23928 -79.29002 793.63620
|
|
4200.0000 -83.44220 -79.52709 3.91511 2.14336 -80.31627 690.01350
|
|
4205.0000 -82.25168 -79.24513 3.00655 2.28219 -78.83084 803.48285
|
|
4210.0000 -83.51818 -79.74815 3.77003 2.25735 -79.09664 805.80018
|
|
4215.0000 -83.42061 -81.17334 2.24727 2.12769 -80.48403 692.43334
|
|
4220.0000 -83.78032 -80.65862 3.12170 2.10989 -80.67441 683.96575
|
|
4225.0000 -84.77811 -81.11951 3.65860 2.09817 -80.79981 667.42070
|
|
4230.0000 -83.58558 -79.86980 3.71579 2.13977 -80.35475 729.47646
|
|
4235.0000 -83.66695 -80.03448 3.63248 2.19652 -79.74749 719.84504
|
|
4240.0000 -82.91042 -79.73459 3.17583 2.16638 -80.07005 721.60100
|
|
4245.0000 -82.02896 -78.43827 3.59069 2.26841 -78.97827 814.71875
|
|
4250.0000 -82.02893 -78.61609 3.41284 2.29901 -78.65086 783.66416
|
|
MELTING PROCESS: loop number 18 T-loop= 778.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 778.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.06901 0.77601 1.20655
|
|
force_rgl> df(natom) 1.87022 -0.80498 -0.57040
|
|
4255.0000 -83.29709 -78.66536 4.63173 2.27073 -78.95343 824.73079
|
|
4260.0000 -81.34706 -77.66160 3.68547 2.34609 -78.14717 880.40148
|
|
4265.0000 -82.31564 -78.38294 3.93270 2.29792 -78.66251 766.68423
|
|
4270.0000 -83.07963 -79.02601 4.05362 2.30006 -78.63961 808.48182
|
|
4275.0000 -83.76006 -80.77050 2.98956 2.19196 -79.79633 774.97942
|
|
4280.0000 -84.06308 -80.79811 3.26497 2.12259 -80.53854 681.49916
|
|
4285.0000 -82.86856 -79.81328 3.05528 2.14702 -80.27713 688.06035
|
|
4290.0000 -82.43162 -78.53979 3.89183 2.26173 -79.04981 792.44566
|
|
4295.0000 -81.32176 -77.73351 3.58825 2.34138 -78.19750 856.49453
|
|
4300.0000 -81.97944 -78.70137 3.27808 2.34912 -78.11469 842.03070
|
|
4305.0000 -82.13542 -78.02914 4.10628 2.34192 -78.19174 815.48262
|
|
4310.0000 -82.09131 -78.30129 3.79002 2.33515 -78.26421 865.96098
|
|
4315.0000 -81.34557 -76.71685 4.62872 2.39792 -77.59254 906.59808
|
|
4320.0000 -81.85904 -78.31508 3.54396 2.45711 -76.95919 984.91938
|
|
4325.0000 -81.76358 -78.26346 3.50012 2.31906 -78.43636 833.19197
|
|
4330.0000 -83.04075 -78.98283 4.05793 2.32325 -78.39151 834.62458
|
|
4335.0000 -83.19724 -79.64182 3.55542 2.23066 -79.38222 760.66951
|
|
4340.0000 -82.49468 -79.30467 3.19001 2.20533 -79.65328 775.31313
|
|
4345.0000 -82.48243 -78.70751 3.77492 2.25908 -79.07809 796.22108
|
|
4350.0000 -81.25320 -77.90610 3.34710 2.33860 -78.22725 895.05553
|
|
4355.0000 -82.65565 -78.79315 3.86250 2.28659 -78.78380 787.11147
|
|
4360.0000 -82.51728 -78.66940 3.84788 2.27854 -78.86993 793.41429
|
|
4365.0000 -83.00294 -79.52962 3.47333 2.24960 -79.17959 811.19115
|
|
4370.0000 -82.38183 -78.96354 3.41830 2.27901 -78.86489 814.36830
|
|
4375.0000 -82.93619 -80.50903 2.42717 2.25229 -79.15079 785.78854
|
|
4380.0000 -83.87491 -80.37554 3.49936 2.20422 -79.66511 747.78259
|
|
4385.0000 -83.16262 -79.64701 3.51561 2.14098 -80.34179 711.68117
|
|
4390.0000 -83.18052 -79.31497 3.86555 2.24952 -79.18037 812.51752
|
|
4395.0000 -82.28948 -79.00469 3.28479 2.23735 -79.31060 812.52454
|
|
4400.0000 -83.87781 -79.53814 4.33967 2.28685 -78.78104 849.60360
|
|
4405.0000 -84.17537 -80.13772 4.03765 2.20080 -79.70174 770.57505
|
|
4410.0000 -83.66444 -80.24603 3.41841 2.19046 -79.81240 762.72904
|
|
4415.0000 -82.32970 -79.50304 2.82666 2.20679 -79.63767 708.19427
|
|
4420.0000 -83.11654 -79.76438 3.35217 2.19202 -79.79568 720.06436
|
|
4425.0000 -82.69713 -78.56464 4.13249 2.23508 -79.33490 785.64511
|
|
4430.0000 -83.33855 -79.02049 4.31806 2.22976 -79.39185 805.97653
|
|
4435.0000 -82.18090 -78.71245 3.46846 2.27024 -78.95868 849.70280
|
|
4440.0000 -83.58059 -79.72846 3.85212 2.25845 -79.08491 795.05991
|
|
4445.0000 -83.65170 -80.00107 3.65062 2.20726 -79.63259 767.78351
|
|
4450.0000 -82.68686 -78.76475 3.92210 2.18795 -79.83921 697.91250
|
|
4455.0000 -82.20375 -78.82061 3.38314 2.31113 -78.52117 822.42727
|
|
4460.0000 -83.00816 -79.88603 3.12213 2.25313 -79.14184 808.54774
|
|
4465.0000 -83.05091 -79.11079 3.94012 2.18441 -79.87704 773.85390
|
|
4470.0000 -82.80652 -79.76273 3.04379 2.21503 -79.54945 765.47691
|
|
4475.0000 -82.46247 -78.58552 3.87695 2.21885 -79.50862 764.04362
|
|
4480.0000 -82.80768 -78.95735 3.85032 2.29194 -78.72653 824.87287
|
|
4485.0000 -82.18794 -78.28281 3.90513 2.29677 -78.67484 816.62283
|
|
4490.0000 -82.06957 -78.38481 3.68477 2.31178 -78.51419 837.74185
|
|
4495.0000 -82.55618 -78.23846 4.31772 2.33774 -78.23648 867.92988
|
|
4500.0000 -83.04477 -79.40611 3.63866 2.28384 -78.81319 802.00008
|
|
MELTING PROCESS: loop number 19 T-loop= 803.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 803.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.44403 -0.18095 0.26002
|
|
force_rgl> df(natom) 1.58029 2.92555 -3.45131
|
|
4505.0000 -83.36676 -79.29439 4.07237 2.23004 -79.38881 817.15391
|
|
4510.0000 -83.40496 -79.65713 3.74784 2.22030 -79.49303 781.58055
|
|
4515.0000 -83.79341 -79.95988 3.83354 2.18309 -79.89124 725.27320
|
|
4520.0000 -82.24346 -77.82425 4.41921 2.26863 -78.97597 805.24895
|
|
4525.0000 -81.60943 -77.49320 4.11623 2.36067 -77.99112 920.82455
|
|
4530.0000 -81.96416 -78.24246 3.72169 2.33090 -78.30965 867.13355
|
|
4535.0000 -83.03539 -77.93032 5.10507 2.33544 -78.26110 842.62843
|
|
4540.0000 -81.76637 -77.54465 4.22173 2.39037 -77.67338 897.41779
|
|
4545.0000 -81.39792 -77.71058 3.68734 2.35946 -78.00408 886.86010
|
|
4550.0000 -82.88886 -79.64367 3.24519 2.29683 -78.67419 845.84303
|
|
4555.0000 -81.70508 -77.11509 4.58999 2.33529 -78.26268 881.25666
|
|
4560.0000 -82.35701 -78.22391 4.13310 2.38085 -77.77525 910.09401
|
|
4565.0000 -83.19255 -79.64671 3.54584 2.25715 -79.09881 839.12368
|
|
4570.0000 -82.93571 -80.20988 2.72584 2.16957 -80.03589 761.77188
|
|
4575.0000 -83.91470 -80.43599 3.47871 2.17118 -80.01864 720.17505
|
|
4580.0000 -83.76030 -80.56771 3.19259 2.09965 -80.78404 638.29901
|
|
4585.0000 -83.75156 -80.09462 3.65695 2.18609 -79.85907 725.38731
|
|
4590.0000 -83.25213 -80.15771 3.09442 2.18396 -79.88187 725.47889
|
|
4595.0000 -83.55392 -80.23014 3.32378 2.14472 -80.30173 744.11722
|
|
4600.0000 -82.85251 -79.87500 2.97750 2.16603 -80.07375 688.23323
|
|
4605.0000 -83.51565 -80.23846 3.27719 2.17104 -80.02019 698.75977
|
|
4610.0000 -82.15867 -79.14705 3.01162 2.25153 -79.15891 763.98622
|
|
4615.0000 -82.35273 -79.02033 3.33240 2.26688 -78.99469 800.12414
|
|
4620.0000 -83.83043 -80.11397 3.71646 2.17987 -79.92562 753.28599
|
|
4625.0000 -83.90802 -80.33044 3.57758 2.12943 -80.46539 745.62764
|
|
4630.0000 -82.53589 -79.16648 3.36941 2.19835 -79.72789 806.83686
|
|
4635.0000 -81.40628 -78.06582 3.34046 2.29294 -78.71585 821.54491
|
|
4640.0000 -83.03458 -79.55163 3.48295 2.34066 -78.20524 892.21316
|
|
4645.0000 -82.93164 -79.01734 3.91430 2.31244 -78.50716 818.48031
|
|
4650.0000 -82.65494 -78.47773 4.17721 2.24918 -79.18406 755.23591
|
|
4655.0000 -82.48234 -78.64318 3.83916 2.31593 -78.46983 842.29187
|
|
4660.0000 -81.62694 -78.48251 3.14442 2.30939 -78.53985 822.50414
|
|
4665.0000 -82.18640 -77.97035 4.21605 2.34149 -78.19636 862.46098
|
|
4670.0000 -81.67926 -77.71596 3.96330 2.39511 -77.62259 914.32942
|
|
4675.0000 -82.72244 -78.78149 3.94095 2.31576 -78.47169 833.30857
|
|
4680.0000 -83.56205 -79.42439 4.13766 2.25673 -79.10326 800.72092
|
|
4685.0000 -82.66435 -79.12985 3.53450 2.26149 -79.05237 788.75378
|
|
4690.0000 -82.39693 -78.18390 4.21303 2.27953 -78.85934 834.18331
|
|
4695.0000 -82.27326 -79.37273 2.90053 2.25420 -79.13031 789.39921
|
|
4700.0000 -82.73600 -78.87238 3.86363 2.23378 -79.34880 738.57798
|
|
4705.0000 -81.91746 -78.53215 3.38532 2.27756 -78.88038 805.25900
|
|
4710.0000 -83.01534 -80.37453 2.64081 2.21504 -79.54937 753.81668
|
|
4715.0000 -83.00708 -80.04184 2.96524 2.12515 -80.51120 705.42171
|
|
4720.0000 -83.06350 -79.83328 3.23022 2.22142 -79.48105 815.31044
|
|
4725.0000 -82.25373 -79.03228 3.22145 2.20814 -79.62315 753.28732
|
|
4730.0000 -83.24025 -80.23424 3.00601 2.25773 -79.09255 804.63697
|
|
4735.0000 -83.05849 -80.14449 2.91400 2.12841 -80.47623 683.33938
|
|
4740.0000 -81.48845 -77.91242 3.57603 2.25660 -79.10471 801.03815
|
|
4745.0000 -82.15874 -78.71046 3.44828 2.36688 -77.92470 887.08881
|
|
4750.0000 -83.30293 -79.12592 4.17701 2.22864 -79.40385 760.95065
|
|
MELTING PROCESS: loop number 20 T-loop= 828.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 828.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.55184 -2.64395 -0.64816
|
|
force_rgl> df(natom) 2.77908 3.33014 0.61890
|
|
4755.0000 -83.43293 -80.06925 3.36368 2.14209 -80.32987 720.27957
|
|
4760.0000 -83.31064 -80.63889 2.67176 2.13383 -80.41824 733.75982
|
|
4765.0000 -83.44323 -79.99626 3.44698 2.09016 -80.88558 648.82218
|
|
4770.0000 -81.63977 -78.12222 3.51755 2.26849 -78.97747 818.99464
|
|
4775.0000 -82.85883 -79.53785 3.32098 2.25268 -79.14665 754.55293
|
|
4780.0000 -82.64906 -80.32665 2.32240 2.20855 -79.61881 743.37440
|
|
4785.0000 -83.44922 -80.22011 3.22910 2.18962 -79.82139 722.73015
|
|
4790.0000 -83.00499 -79.37427 3.63072 2.19879 -79.72321 768.20113
|
|
4795.0000 -81.74635 -78.24834 3.49801 2.28859 -78.76242 794.88966
|
|
4800.0000 -82.41603 -78.95349 3.46255 2.29257 -78.71980 799.29013
|
|
4805.0000 -82.07040 -77.59547 4.47492 2.31111 -78.52143 850.20480
|
|
4810.0000 -83.14497 -78.19235 4.95262 2.35727 -78.02750 919.57806
|
|
4815.0000 -83.27711 -78.40981 4.86730 2.33443 -78.27194 839.14485
|
|
4820.0000 -83.33365 -78.70202 4.63163 2.29242 -78.72140 839.29199
|
|
4825.0000 -82.22454 -78.96686 3.25768 2.31839 -78.44354 818.02527
|
|
4830.0000 -82.52654 -78.55315 3.97339 2.31282 -78.50316 825.04057
|
|
4835.0000 -83.31576 -79.05337 4.26240 2.32155 -78.40971 810.48585
|
|
4840.0000 -82.74827 -79.02245 3.72582 2.26407 -79.02471 807.68246
|
|
4845.0000 -82.98052 -78.89639 4.08413 2.25386 -79.13401 788.66784
|
|
4850.0000 -82.32164 -78.19005 4.13159 2.34237 -78.18698 890.03899
|
|
4855.0000 -83.00364 -78.63874 4.36490 2.30183 -78.62067 855.98994
|
|
4860.0000 -82.89167 -78.77277 4.11891 2.28071 -78.84668 835.21769
|
|
4865.0000 -82.94275 -79.90595 3.03680 2.18168 -79.90625 752.81308
|
|
4870.0000 -83.05580 -79.58386 3.47194 2.19315 -79.78358 747.14590
|
|
4875.0000 -83.26488 -80.30775 2.95713 2.14044 -80.34760 721.52075
|
|
4880.0000 -82.37252 -78.50056 3.87195 2.27603 -78.89676 817.31385
|
|
4885.0000 -84.03478 -79.99929 4.03549 2.23473 -79.33871 788.91025
|
|
4890.0000 -82.36619 -78.37333 3.99286 2.19743 -79.73782 757.38272
|
|
4895.0000 -81.69475 -78.36164 3.33311 2.38207 -77.76219 935.90196
|
|
4900.0000 -81.26046 -77.22822 4.03224 2.37882 -77.79695 947.63201
|
|
4905.0000 -81.06090 -77.42977 3.63113 2.37529 -77.83469 912.57931
|
|
4910.0000 -82.65290 -78.31889 4.33401 2.36773 -77.91563 885.54163
|
|
4915.0000 -83.17445 -78.68062 4.49384 2.33457 -78.27038 869.46955
|
|
4920.0000 -82.80188 -79.09144 3.71044 2.30914 -78.54250 853.28044
|
|
4925.0000 -83.56523 -79.63697 3.92826 2.21297 -79.57147 793.98091
|
|
4930.0000 -83.11484 -78.99801 4.11683 2.21882 -79.50893 776.69073
|
|
4935.0000 -83.30628 -79.39410 3.91218 2.28538 -78.79672 831.49108
|
|
4940.0000 -83.15845 -79.62496 3.53349 2.25102 -79.16435 807.77241
|
|
4945.0000 -82.78742 -79.32842 3.45900 2.21025 -79.60056 787.38999
|
|
4950.0000 -82.27875 -78.92868 3.35007 2.24418 -79.23754 837.29788
|
|
4955.0000 -82.07165 -77.55807 4.51358 2.32804 -78.34031 868.68636
|
|
4960.0000 -82.23711 -77.98684 4.25026 2.34773 -78.12962 913.44700
|
|
4965.0000 -82.33220 -78.71387 3.61833 2.29873 -78.65385 821.91822
|
|
4970.0000 -81.95506 -78.14681 3.80825 2.29291 -78.71613 825.60193
|
|
4975.0000 -81.81957 -78.36708 3.45248 2.33882 -78.22495 848.30117
|
|
4980.0000 -81.61038 -77.89250 3.71788 2.35378 -78.06481 893.26297
|
|
4985.0000 -82.69300 -79.06554 3.62746 2.32286 -78.39572 843.72009
|
|
4990.0000 -83.10832 -79.49155 3.61678 2.22332 -79.46072 753.00971
|
|
4995.0000 -81.71836 -78.24465 3.47370 2.30266 -78.61185 789.74513
|
|
5000.0000 -82.06950 -77.49065 4.57884 2.38108 -77.77270 891.69313
|
|
MELTING PROCESS: loop number 21 T-loop= 853.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 853.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.18668 0.35432 -0.34711
|
|
force_rgl> df(natom) 1.77291 -1.01365 -0.23966
|
|
5005.0000 -83.42400 -78.81950 4.60450 2.33242 -78.29342 868.33270
|
|
5010.0000 -83.18110 -79.32587 3.85523 2.28408 -78.81062 821.71446
|
|
5015.0000 -83.56182 -79.15516 4.40666 2.22774 -79.41343 771.76712
|
|
5020.0000 -82.05248 -77.25561 4.79687 2.34440 -78.16526 865.83103
|
|
5025.0000 -81.24268 -76.85261 4.39006 2.45402 -76.99229 1007.32431
|
|
5030.0000 -82.49925 -78.00171 4.49754 2.38739 -77.70521 954.90936
|
|
5035.0000 -81.02777 -76.88848 4.13929 2.40468 -77.52018 948.35877
|
|
5040.0000 -82.54184 -77.82971 4.71214 2.43458 -77.20029 959.80461
|
|
5045.0000 -82.56651 -78.35771 4.20879 2.30390 -78.59851 854.11922
|
|
5050.0000 -82.79978 -78.52223 4.27755 2.28232 -78.82941 807.43476
|
|
5055.0000 -82.54124 -78.28015 4.26109 2.35385 -78.06415 857.16096
|
|
5060.0000 -83.37148 -79.37094 4.00054 2.26336 -79.03238 784.73021
|
|
5065.0000 -83.09620 -79.78608 3.31012 2.22098 -79.48583 759.17582
|
|
5070.0000 -81.57120 -77.86518 3.70602 2.30773 -78.55762 848.54465
|
|
5075.0000 -82.54160 -78.84352 3.69809 2.35386 -78.06399 883.20533
|
|
5080.0000 -82.60523 -78.97371 3.63152 2.27628 -78.89406 809.81238
|
|
5085.0000 -82.68476 -78.04740 4.63736 2.32296 -78.39457 883.46482
|
|
5090.0000 -81.59815 -78.48255 3.11560 2.28316 -78.82049 794.61709
|
|
5095.0000 -81.33570 -77.85859 3.47712 2.41742 -77.38395 935.71727
|
|
5100.0000 -83.51326 -79.14262 4.37064 2.29984 -78.64199 844.24872
|
|
5105.0000 -83.25866 -79.92135 3.33732 2.22304 -79.46371 769.14036
|
|
5110.0000 -81.84488 -78.08039 3.76449 2.24914 -79.18443 785.76127
|
|
5115.0000 -81.69550 -78.38015 3.31535 2.34637 -78.14411 870.42121
|
|
5120.0000 -81.98707 -78.35028 3.63680 2.34087 -78.20301 876.26719
|
|
5125.0000 -81.22069 -77.88521 3.33548 2.35490 -78.05285 894.80709
|
|
5130.0000 -81.90702 -78.13271 3.77431 2.36058 -77.99211 900.55021
|
|
5135.0000 -82.22755 -78.13812 4.08943 2.33099 -78.30867 844.61369
|
|
5140.0000 -82.68494 -78.00904 4.67590 2.35320 -78.07105 932.86666
|
|
5145.0000 -82.27028 -78.38806 3.88222 2.31799 -78.44784 915.60373
|
|
5150.0000 -81.56645 -77.63304 3.93341 2.34073 -78.20451 905.34056
|
|
5155.0000 -81.43278 -77.66400 3.76878 2.40391 -77.52850 903.59190
|
|
5160.0000 -82.08119 -78.78214 3.29905 2.32840 -78.33646 817.43650
|
|
5165.0000 -83.02172 -79.42720 3.59452 2.24975 -79.17800 754.54486
|
|
5170.0000 -83.38997 -79.17301 4.21696 2.27871 -78.86812 813.44231
|
|
5175.0000 -82.29911 -77.58488 4.71423 2.31407 -78.48978 869.49369
|
|
5180.0000 -82.56119 -78.96675 3.59444 2.34496 -78.15920 847.23397
|
|
5185.0000 -82.88263 -78.89664 3.98599 2.32854 -78.33494 875.11086
|
|
5190.0000 -81.81135 -78.24963 3.56172 2.26712 -78.99214 831.01379
|
|
5195.0000 -81.76873 -78.22542 3.54330 2.29933 -78.64741 838.55472
|
|
5200.0000 -81.81278 -78.58681 3.22597 2.28082 -78.84553 781.13807
|
|
5205.0000 -82.02422 -78.58665 3.43758 2.28799 -78.76876 774.36024
|
|
5210.0000 -81.87590 -77.31896 4.55694 2.35081 -78.09660 823.81678
|
|
5215.0000 -82.10381 -77.44937 4.65444 2.43950 -77.14766 908.10281
|
|
5220.0000 -82.89608 -78.97390 3.92218 2.36161 -77.98109 887.28083
|
|
5225.0000 -83.04341 -80.06909 2.97432 2.23737 -79.31038 767.24973
|
|
5230.0000 -83.10272 -79.35676 3.74597 2.23791 -79.30463 793.43472
|
|
5235.0000 -82.30099 -78.74740 3.55359 2.22676 -79.42399 794.20817
|
|
5240.0000 -83.10376 -79.49723 3.60653 2.30360 -78.60179 845.19013
|
|
5245.0000 -83.06926 -79.36050 3.70876 2.23333 -79.35367 793.96362
|
|
5250.0000 -83.09517 -79.60741 3.48776 2.20972 -79.60625 762.78574
|
|
MELTING PROCESS: loop number 22 T-loop= 878.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 878.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.32430 4.78353 3.06805
|
|
force_rgl> df(natom) -0.94439 2.92056 -1.33972
|
|
5255.0000 -82.11301 -77.92174 4.19127 2.28221 -78.83067 812.83847
|
|
5260.0000 -82.16679 -78.00542 4.16137 2.36145 -77.98282 874.72719
|
|
5265.0000 -82.37854 -78.88939 3.48915 2.40162 -77.55299 897.38687
|
|
5270.0000 -82.08958 -78.72723 3.36235 2.25378 -79.13487 775.77321
|
|
5275.0000 -81.74624 -77.70686 4.03939 2.34149 -78.19639 845.35555
|
|
5280.0000 -80.93247 -76.49953 4.43294 2.44922 -77.04363 955.41487
|
|
5285.0000 -82.34294 -77.73228 4.61066 2.42576 -77.29469 966.54351
|
|
5290.0000 -81.20468 -77.48488 3.71980 2.34818 -78.12477 871.37436
|
|
5295.0000 -81.68587 -78.21768 3.46820 2.35360 -78.06676 867.57423
|
|
5300.0000 -81.59098 -77.64633 3.94465 2.35512 -78.05047 892.48178
|
|
5305.0000 -82.22804 -78.20329 4.02474 2.34869 -78.11936 871.05249
|
|
5310.0000 -81.04040 -77.11999 3.92041 2.39771 -77.59477 935.61304
|
|
5315.0000 -81.49878 -77.27397 4.22482 2.44175 -77.12362 949.80984
|
|
5320.0000 -82.86044 -78.54447 4.31597 2.38837 -77.69476 945.44374
|
|
5325.0000 -82.42452 -77.95074 4.47377 2.36813 -77.91134 909.39127
|
|
5330.0000 -81.66794 -77.95858 3.70936 2.34955 -78.11007 888.47187
|
|
5335.0000 -82.74834 -78.68899 4.05935 2.32107 -78.41480 870.28867
|
|
5340.0000 -81.71699 -78.13506 3.58193 2.32411 -78.38231 833.44808
|
|
5345.0000 -81.54798 -78.10138 3.44660 2.28232 -78.82950 822.88240
|
|
5350.0000 -81.63627 -77.94341 3.69287 2.31626 -78.46628 814.39746
|
|
5355.0000 -82.09864 -77.97965 4.11898 2.29096 -78.73698 817.82743
|
|
5360.0000 -81.38629 -78.13495 3.25133 2.34476 -78.16135 887.97257
|
|
5365.0000 -82.52035 -78.50587 4.01448 2.41641 -77.39473 940.46198
|
|
5370.0000 -83.93325 -79.03412 4.89913 2.28140 -78.83929 841.14784
|
|
5375.0000 -83.03048 -79.50218 3.52830 2.21981 -79.49828 765.78851
|
|
5380.0000 -83.03376 -79.46984 3.56393 2.25848 -79.08456 787.58854
|
|
5385.0000 -83.57367 -79.86841 3.70527 2.23002 -79.38902 771.25285
|
|
5390.0000 -82.89068 -78.13826 4.75242 2.24381 -79.24157 806.91027
|
|
5395.0000 -81.28013 -76.77274 4.50740 2.39667 -77.60596 901.14678
|
|
5400.0000 -80.31472 -75.52929 4.78544 2.48914 -76.61655 985.52261
|
|
5405.0000 -82.68663 -77.85070 4.83593 2.42518 -77.30089 933.61521
|
|
5410.0000 -82.16995 -77.69250 4.47745 2.36941 -77.89761 921.40632
|
|
5415.0000 -81.32653 -76.01133 5.31520 2.49467 -76.55733 1013.33549
|
|
5420.0000 -80.85851 -76.44889 4.40962 2.49615 -76.54156 1013.92079
|
|
5425.0000 -82.12949 -77.62242 4.50708 2.45244 -77.00924 983.72139
|
|
5430.0000 -82.26096 -78.93644 3.32452 2.30543 -78.58214 847.73752
|
|
5435.0000 -82.16855 -78.28147 3.88708 2.33304 -78.28678 883.29977
|
|
5440.0000 -81.39446 -77.55517 3.83929 2.34180 -78.19302 893.45250
|
|
5445.0000 -81.38768 -76.82323 4.56445 2.37911 -77.79382 910.64113
|
|
5450.0000 -81.21204 -76.55939 4.65265 2.48934 -76.61435 984.19455
|
|
5455.0000 -82.02559 -77.56703 4.45856 2.42260 -77.32849 957.16917
|
|
5460.0000 -81.97883 -77.95095 4.02788 2.32241 -78.40045 848.98270
|
|
5465.0000 -81.98155 -77.30170 4.67985 2.43024 -77.24671 975.00145
|
|
5470.0000 -81.75143 -78.55501 3.19642 2.36534 -77.94117 873.69628
|
|
5475.0000 -81.27654 -76.83048 4.44606 2.39656 -77.60715 907.54933
|
|
5480.0000 -82.58475 -77.96511 4.61964 2.43775 -77.16633 985.90590
|
|
5485.0000 -81.69556 -78.67137 3.02419 2.30584 -78.57784 870.03448
|
|
5490.0000 -81.89113 -76.98565 4.90548 2.34968 -78.10868 915.81037
|
|
5495.0000 -81.44643 -76.64177 4.80466 2.44027 -77.13946 980.72230
|
|
5500.0000 -82.58362 -77.18701 5.39661 2.46302 -76.89601 993.82209
|
|
MELTING PROCESS: loop number 23 T-loop= 903.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 903.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.58176 -2.97884 0.89165
|
|
force_rgl> df(natom) -6.53023 0.17556 -0.06552
|
|
5505.0000 -81.80341 -77.71356 4.08985 2.41066 -77.45627 925.11460
|
|
5510.0000 -82.49770 -78.35206 4.14563 2.34979 -78.10751 876.04954
|
|
5515.0000 -83.21294 -78.36180 4.85115 2.29993 -78.64102 845.14088
|
|
5520.0000 -81.91259 -78.61818 3.29441 2.28483 -78.80255 811.90737
|
|
5525.0000 -82.52247 -79.22169 3.30078 2.27046 -78.95635 796.85940
|
|
5530.0000 -81.44646 -77.01829 4.42817 2.31124 -78.52007 836.70825
|
|
5535.0000 -81.39611 -76.81067 4.58544 2.47676 -76.74902 971.24899
|
|
5540.0000 -82.01830 -77.41316 4.60514 2.45496 -76.98224 1001.91116
|
|
5545.0000 -82.29342 -78.06821 4.22521 2.40433 -77.52393 934.14681
|
|
5550.0000 -82.14669 -77.68689 4.45980 2.34030 -78.20904 860.13028
|
|
5555.0000 -81.40229 -77.73386 3.66843 2.38245 -77.75811 896.15735
|
|
5560.0000 -81.22088 -78.02935 3.19153 2.40429 -77.52439 922.70238
|
|
5565.0000 -80.80235 -76.19521 4.60714 2.46246 -76.90196 993.48645
|
|
5570.0000 -81.82793 -77.62150 4.20644 2.46071 -76.92070 972.93069
|
|
5575.0000 -81.90138 -77.55319 4.34819 2.46432 -76.88206 1003.03936
|
|
5580.0000 -81.82248 -77.91944 3.90304 2.29009 -78.74628 853.73900
|
|
5585.0000 -83.45761 -79.28237 4.17524 2.30200 -78.61885 865.87067
|
|
5590.0000 -81.96351 -78.09710 3.86640 2.30036 -78.63643 858.82376
|
|
5595.0000 -81.55231 -78.19651 3.35580 2.34742 -78.13290 847.20713
|
|
5600.0000 -82.28646 -77.86853 4.41793 2.33834 -78.23002 874.42441
|
|
5605.0000 -81.51743 -76.93078 4.58665 2.42472 -77.30576 944.16575
|
|
5610.0000 -82.23592 -77.84061 4.39531 2.41717 -77.38657 952.78741
|
|
5615.0000 -81.56313 -76.62498 4.93815 2.39679 -77.60467 914.77094
|
|
5620.0000 -81.13040 -75.73038 5.40002 2.54156 -76.05561 1066.67493
|
|
5625.0000 -81.98846 -77.79573 4.19273 2.54388 -76.03082 1045.50948
|
|
5630.0000 -80.30791 -76.42029 3.88762 2.39433 -77.63097 941.88514
|
|
5635.0000 -81.58903 -78.02324 3.56579 2.53879 -76.08523 1029.39017
|
|
5640.0000 -82.67092 -78.77948 3.89143 2.33767 -78.23725 889.98762
|
|
5645.0000 -81.18527 -78.51481 2.67045 2.26327 -79.03333 798.33753
|
|
5650.0000 -82.01488 -78.34952 3.66536 2.36821 -77.91044 880.89814
|
|
5655.0000 -82.30506 -78.52350 3.78156 2.39273 -77.64814 920.38612
|
|
5660.0000 -82.49361 -78.19374 4.29987 2.35691 -78.03130 887.77118
|
|
5665.0000 -81.88383 -78.34788 3.53595 2.30913 -78.54265 813.45326
|
|
5670.0000 -80.41816 -76.74526 3.67290 2.38594 -77.72069 874.84383
|
|
5675.0000 -79.79761 -75.71848 4.07914 2.60046 -75.42537 1048.55294
|
|
5680.0000 -82.18991 -77.73589 4.45402 2.50332 -76.46483 1017.01532
|
|
5685.0000 -81.71267 -77.86358 3.84909 2.41037 -77.45930 925.95086
|
|
5690.0000 -81.20591 -77.30410 3.90181 2.40007 -77.56952 876.77313
|
|
5695.0000 -81.54628 -77.20748 4.33880 2.45851 -76.94428 920.05172
|
|
5700.0000 -81.38073 -77.31263 4.06809 2.45198 -77.01417 1008.12694
|
|
5705.0000 -81.56709 -77.47850 4.08859 2.37867 -77.79851 898.65791
|
|
5710.0000 -82.28605 -78.86216 3.42389 2.27366 -78.92218 786.61833
|
|
5715.0000 -81.95285 -77.71371 4.23915 2.40632 -77.50269 919.70591
|
|
5720.0000 -82.62073 -78.55204 4.06868 2.32957 -78.32392 891.85531
|
|
5725.0000 -82.91474 -79.44303 3.47171 2.30487 -78.58817 845.83626
|
|
5730.0000 -81.85820 -78.34141 3.51679 2.31120 -78.52047 869.03627
|
|
5735.0000 -82.58756 -79.16635 3.42121 2.30542 -78.58226 855.33725
|
|
5740.0000 -82.45901 -78.93564 3.52337 2.28630 -78.78693 820.78615
|
|
5745.0000 -80.45020 -75.83474 4.61545 2.42089 -77.34680 955.88041
|
|
5750.0000 -81.01448 -76.30996 4.70452 2.52020 -76.28423 1063.82105
|
|
MELTING PROCESS: loop number 24 T-loop= 928.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 928.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.33747 -0.58743 2.14886
|
|
force_rgl> df(natom) -2.59862 -1.73949 1.98100
|
|
5755.0000 -79.39578 -74.34468 5.05111 2.54995 -75.96581 1062.78595
|
|
5760.0000 -79.70097 -74.64885 5.05212 2.65547 -74.83680 1103.86409
|
|
5765.0000 -81.46315 -76.15797 5.30518 2.61623 -75.25670 1095.09874
|
|
5770.0000 -81.39540 -76.52409 4.87131 2.50430 -76.45427 1004.79526
|
|
5775.0000 -81.56343 -76.91323 4.65019 2.46509 -76.87380 993.12589
|
|
5780.0000 -81.18212 -77.54522 3.63690 2.43986 -77.14380 973.33607
|
|
5785.0000 -79.79577 -76.16906 3.62670 2.51571 -76.33219 1026.30725
|
|
5790.0000 -81.06438 -75.77538 5.28900 2.62569 -75.15543 1062.51957
|
|
5795.0000 -81.12957 -77.20333 3.92624 2.47846 -76.73083 1017.35741
|
|
5800.0000 -80.38753 -76.14926 4.23827 2.50900 -76.40399 1026.68026
|
|
5805.0000 -82.19200 -78.27304 3.91895 2.38853 -77.69302 893.71313
|
|
5810.0000 -81.25323 -77.00202 4.25121 2.41293 -77.43199 931.37569
|
|
5815.0000 -81.53014 -76.95269 4.57745 2.42218 -77.33298 915.10152
|
|
5820.0000 -82.81721 -77.66783 5.14938 2.49555 -76.54794 1009.93182
|
|
5825.0000 -82.49186 -78.65412 3.83775 2.33999 -78.21239 893.03548
|
|
5830.0000 -81.29177 -75.88071 5.41106 2.44338 -77.10619 923.20897
|
|
5835.0000 -80.31931 -75.63695 4.68236 2.60614 -75.36465 1043.79383
|
|
5840.0000 -80.85822 -75.91317 4.94505 2.58668 -75.57286 1070.85894
|
|
5845.0000 -81.39538 -75.82796 5.56741 2.61603 -75.25881 1114.90575
|
|
5850.0000 -80.83313 -76.49284 4.34029 2.50025 -76.49761 999.89116
|
|
5855.0000 -81.37166 -77.57957 3.79210 2.43120 -77.23645 962.82145
|
|
5860.0000 -80.99021 -76.71828 4.27193 2.40894 -77.47461 912.68824
|
|
5865.0000 -81.39385 -77.47048 3.92337 2.43531 -77.19251 889.97644
|
|
5870.0000 -81.90207 -78.35924 3.54283 2.37385 -77.85015 876.74581
|
|
5875.0000 -82.31650 -78.08682 4.22968 2.30525 -78.58415 822.28803
|
|
5880.0000 -81.51398 -77.99855 3.51544 2.35504 -78.05131 905.29327
|
|
5885.0000 -82.30945 -77.76665 4.54280 2.37112 -77.87931 872.33961
|
|
5890.0000 -82.50091 -78.55330 3.94761 2.34843 -78.12208 903.56840
|
|
5895.0000 -81.80702 -77.94410 3.86292 2.36645 -77.92925 863.51675
|
|
5900.0000 -81.95340 -76.72537 5.22803 2.40769 -77.48799 929.94162
|
|
5905.0000 -79.20543 -75.08935 4.11608 2.53950 -76.07764 1037.81472
|
|
5910.0000 -82.47200 -78.09265 4.37936 2.50570 -76.43934 980.81082
|
|
5915.0000 -81.79077 -78.31557 3.47520 2.34434 -78.16583 904.32507
|
|
5920.0000 -81.75677 -76.04910 5.70767 2.41449 -77.41530 965.38826
|
|
5925.0000 -82.40355 -78.91584 3.48771 2.35790 -78.02081 894.94026
|
|
5930.0000 -83.96993 -80.45660 3.51332 2.27158 -78.94433 843.33807
|
|
5935.0000 -81.92348 -78.45764 3.46583 2.24530 -79.22558 789.94277
|
|
5940.0000 -81.08943 -77.42842 3.66101 2.33751 -78.23890 833.70073
|
|
5945.0000 -82.30963 -78.12518 4.18444 2.31393 -78.49127 867.65059
|
|
5950.0000 -80.63051 -76.30680 4.32371 2.40297 -77.53855 923.64448
|
|
5955.0000 -81.50324 -78.33632 3.16691 2.40377 -77.53001 881.70011
|
|
5960.0000 -81.75016 -77.44886 4.30131 2.37575 -77.82974 915.70924
|
|
5965.0000 -82.56298 -78.79486 3.76812 2.36140 -77.98331 903.12769
|
|
5970.0000 -81.37844 -77.48216 3.89629 2.35318 -78.07131 835.73646
|
|
5975.0000 -81.86304 -77.62616 4.23687 2.40554 -77.51099 925.26649
|
|
5980.0000 -81.50749 -76.42885 5.07863 2.40581 -77.50810 905.76315
|
|
5985.0000 -81.68558 -78.65514 3.03044 2.40748 -77.49030 957.34883
|
|
5990.0000 -82.44495 -78.19327 4.25168 2.39555 -77.61793 918.97554
|
|
5995.0000 -81.86636 -77.81873 4.04763 2.39057 -77.67117 939.32502
|
|
6000.0000 -80.65920 -76.87603 3.78317 2.43419 -77.20450 985.77985
|
|
MELTING PROCESS: loop number 25 T-loop= 953.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 953.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.55291 -5.09781 3.31380
|
|
force_rgl> df(natom) 0.57461 -0.91482 -1.55208
|
|
6005.0000 -81.41174 -77.28796 4.12378 2.45768 -76.95315 911.68142
|
|
6010.0000 -81.62817 -77.39836 4.22981 2.46219 -76.90483 1013.24725
|
|
6015.0000 -81.68401 -77.15489 4.52913 2.40939 -77.46985 917.29378
|
|
6020.0000 -81.57918 -76.96119 4.61799 2.50241 -76.47457 974.02981
|
|
6025.0000 -81.97956 -77.63463 4.34493 2.34690 -78.13842 835.98218
|
|
6030.0000 -82.16455 -78.14110 4.02345 2.35924 -78.00641 885.02155
|
|
6035.0000 -82.39265 -77.69678 4.69587 2.36859 -77.90642 902.61068
|
|
6040.0000 -82.24603 -78.26267 3.98336 2.35638 -78.03700 880.44291
|
|
6045.0000 -81.94399 -78.00132 3.94266 2.36968 -77.89475 885.83660
|
|
6050.0000 -82.41614 -78.12786 4.28828 2.34678 -78.13978 884.40099
|
|
6055.0000 -81.32240 -76.90335 4.41905 2.44372 -77.10250 930.04158
|
|
6060.0000 -81.68101 -77.90562 3.77539 2.45592 -76.97193 967.58154
|
|
6065.0000 -81.92832 -76.62516 5.30316 2.43734 -77.17076 984.71011
|
|
6070.0000 -81.73656 -77.35782 4.37874 2.48093 -76.70439 993.71435
|
|
6075.0000 -81.67405 -77.87828 3.79578 2.42112 -77.34431 968.79527
|
|
6080.0000 -81.26291 -78.13537 3.12753 2.35277 -78.07561 882.86364
|
|
6085.0000 -81.51125 -77.04197 4.46928 2.36092 -77.98850 862.54538
|
|
6090.0000 -80.65147 -75.79828 4.85319 2.49663 -76.53641 1001.41241
|
|
6095.0000 -79.75945 -74.80027 4.95918 2.63306 -75.07655 1107.23981
|
|
6100.0000 -80.21414 -75.96007 4.25407 2.70498 -74.30709 1251.51423
|
|
6105.0000 -81.20169 -77.06274 4.13894 2.45572 -76.97414 981.02441
|
|
6110.0000 -79.91680 -75.50464 4.41217 2.50512 -76.44549 1007.27524
|
|
6115.0000 -80.40475 -76.06570 4.33905 2.57575 -75.68982 1044.35190
|
|
6120.0000 -81.12437 -76.45471 4.66966 2.54942 -75.97148 1046.37404
|
|
6125.0000 -80.10020 -76.69156 3.40864 2.52846 -76.19579 1011.13538
|
|
6130.0000 -81.67715 -76.18696 5.49019 2.52565 -76.22581 1009.87959
|
|
6135.0000 -81.24834 -76.39832 4.85002 2.49586 -76.54466 993.69731
|
|
6140.0000 -80.78099 -76.68523 4.09576 2.54271 -76.04330 1025.45689
|
|
6145.0000 -82.16293 -78.31328 3.84965 2.36537 -77.94081 910.02763
|
|
6150.0000 -82.20568 -77.44044 4.76523 2.40101 -77.55953 943.40783
|
|
6155.0000 -79.93506 -75.90399 4.03107 2.51440 -76.34620 1014.64589
|
|
6160.0000 -81.51584 -76.90323 4.61261 2.55308 -75.93236 1060.30744
|
|
6165.0000 -82.30195 -76.88273 5.41922 2.46123 -76.91519 961.74596
|
|
6170.0000 -82.47846 -77.97152 4.50694 2.46585 -76.86569 988.48004
|
|
6175.0000 -81.33197 -76.28170 5.05028 2.33916 -78.22131 852.43826
|
|
6180.0000 -80.35568 -76.51117 3.84451 2.47007 -76.82051 951.97486
|
|
6185.0000 -79.63420 -77.44792 2.18628 2.49124 -76.59402 999.36318
|
|
6190.0000 -81.53425 -77.16535 4.36891 2.41791 -77.37863 904.71541
|
|
6195.0000 -81.14514 -75.57569 5.56944 2.46691 -76.85433 1000.21230
|
|
6200.0000 -80.78064 -77.19809 3.58255 2.50094 -76.49028 1025.82641
|
|
6205.0000 -82.22543 -77.80499 4.42044 2.39289 -77.64638 890.22384
|
|
6210.0000 -81.91259 -78.00904 3.90355 2.38134 -77.76995 903.34037
|
|
6215.0000 -82.75907 -77.07500 5.68407 2.36961 -77.89551 899.75664
|
|
6220.0000 -81.59118 -77.21510 4.37609 2.42198 -77.33509 966.00017
|
|
6225.0000 -80.87257 -76.63100 4.24157 2.44305 -77.10965 919.23523
|
|
6230.0000 -80.50645 -76.66878 3.83766 2.55229 -75.94086 1004.10050
|
|
6235.0000 -80.57507 -75.74019 4.83488 2.51609 -76.32812 978.59776
|
|
6240.0000 -81.89896 -78.42058 3.47838 2.45036 -77.03149 950.11481
|
|
6245.0000 -81.12127 -77.15093 3.97034 2.41287 -77.43257 907.60404
|
|
6250.0000 -82.06556 -77.18393 4.88163 2.39009 -77.67634 954.26911
|
|
MELTING PROCESS: loop number 26 T-loop= 978.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 978.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.49122 -1.09201 -3.05535
|
|
force_rgl> df(natom) -0.35778 -2.01998 0.95161
|
|
6255.0000 -81.88513 -77.82709 4.05805 2.42237 -77.33100 984.11822
|
|
6260.0000 -81.21078 -76.60961 4.60117 2.50061 -76.49381 979.39349
|
|
6265.0000 -80.50575 -75.46643 5.03932 2.55612 -75.89984 1009.89581
|
|
6270.0000 -80.45868 -75.49619 4.96248 2.57863 -75.65893 1056.05125
|
|
6275.0000 -80.23366 -76.93497 3.29869 2.49385 -76.56610 962.29218
|
|
6280.0000 -81.28403 -76.54346 4.74057 2.51930 -76.29379 972.23149
|
|
6285.0000 -81.61086 -77.46625 4.14461 2.52888 -76.19134 1042.74060
|
|
6290.0000 -80.90941 -75.79425 5.11516 2.47877 -76.72743 972.72106
|
|
6295.0000 -81.31121 -77.04930 4.26191 2.55886 -75.87048 1102.28657
|
|
6300.0000 -79.94386 -76.13851 3.80536 2.46660 -76.85764 942.94962
|
|
6305.0000 -80.80102 -75.60273 5.19829 2.58709 -75.56843 1075.81714
|
|
6310.0000 -80.79434 -75.76180 5.03254 2.65173 -74.87681 1154.70037
|
|
6315.0000 -81.63053 -77.64941 3.98112 2.53151 -76.16312 1031.67892
|
|
6320.0000 -82.07706 -78.08149 3.99557 2.40621 -77.50381 891.08238
|
|
6325.0000 -81.83339 -77.19793 4.63546 2.41272 -77.43418 946.14284
|
|
6330.0000 -80.10974 -76.43564 3.67411 2.51737 -76.31441 979.86293
|
|
6335.0000 -80.52941 -74.58349 5.94592 2.57626 -75.68437 1068.83448
|
|
6340.0000 -81.22498 -76.21046 5.01452 2.58194 -75.62359 1103.62493
|
|
6345.0000 -80.78980 -77.03844 3.75137 2.48126 -76.70079 970.34345
|
|
6350.0000 -81.57800 -77.17115 4.40685 2.44573 -77.08100 955.88784
|
|
6355.0000 -81.13895 -76.80718 4.33177 2.48595 -76.65068 984.32444
|
|
6360.0000 -81.15207 -77.20468 3.94740 2.41964 -77.36019 877.62974
|
|
6365.0000 -82.23669 -78.67228 3.56441 2.41381 -77.42250 898.45288
|
|
6370.0000 -82.91814 -79.46352 3.45463 2.20665 -79.63915 762.75886
|
|
6375.0000 -83.45566 -79.31570 4.13996 2.18365 -79.88518 724.16193
|
|
6380.0000 -82.95547 -79.27233 3.68314 2.28574 -78.79289 854.30604
|
|
6385.0000 -81.17041 -76.83989 4.33051 2.38546 -77.72588 871.82637
|
|
6390.0000 -82.25669 -76.82780 5.42889 2.46339 -76.89205 954.21217
|
|
6395.0000 -80.69575 -76.69753 3.99823 2.45318 -77.00133 950.65314
|
|
6400.0000 -81.32771 -77.32768 4.00003 2.40321 -77.53591 924.76549
|
|
6405.0000 -80.32543 -76.32450 4.00093 2.42355 -77.31834 957.90394
|
|
6410.0000 -80.40299 -75.95617 4.44682 2.53024 -76.17678 995.24881
|
|
6415.0000 -80.43154 -75.74144 4.69010 2.64257 -74.97486 1064.03648
|
|
6420.0000 -80.94140 -76.31800 4.62340 2.54365 -76.03330 1019.20910
|
|
6425.0000 -82.24370 -77.85278 4.39092 2.42114 -77.34407 991.04985
|
|
6430.0000 -80.68624 -76.35380 4.33245 2.44446 -77.09461 931.27980
|
|
6435.0000 -80.53669 -77.02281 3.51388 2.48526 -76.65800 1013.51210
|
|
6440.0000 -81.09145 -76.99477 4.09668 2.44580 -77.08021 941.43533
|
|
6445.0000 -81.92090 -77.29231 4.62859 2.41384 -77.42224 935.30605
|
|
6450.0000 -80.69053 -77.09960 3.59093 2.44399 -77.09963 988.52481
|
|
6455.0000 -81.00619 -76.36466 4.64153 2.41493 -77.41057 923.96647
|
|
6460.0000 -81.45250 -75.60502 5.84747 2.56992 -75.75216 1075.59181
|
|
6465.0000 -80.84310 -76.09885 4.74425 2.55973 -75.86117 1042.77782
|
|
6470.0000 -80.61150 -76.05557 4.55593 2.56516 -75.80308 1013.93186
|
|
6475.0000 -80.65994 -76.11279 4.54715 2.55628 -75.89808 1081.10788
|
|
6480.0000 -81.46381 -75.91512 5.54869 2.56675 -75.78611 1033.81746
|
|
6485.0000 -80.71237 -75.51772 5.19465 2.62445 -75.16875 1093.96415
|
|
6490.0000 -80.25705 -75.90036 4.35668 2.58584 -75.58179 1070.67718
|
|
6495.0000 -81.49609 -76.96724 4.52885 2.54470 -76.02200 1030.18428
|
|
6500.0000 -81.43176 -75.84153 5.59024 2.53943 -76.07841 1014.02417
|
|
MELTING PROCESS: loop number 27 T-loop= 1003.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1003.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.06945 1.97748 1.85940
|
|
force_rgl> df(natom) 2.15073 -3.33210 3.82988
|
|
6505.0000 -81.93179 -77.35498 4.57680 2.48935 -76.61427 1031.89549
|
|
6510.0000 -79.90844 -75.68853 4.21991 2.49166 -76.58959 957.56107
|
|
6515.0000 -81.81897 -77.99524 3.82373 2.41096 -77.45298 938.46476
|
|
6520.0000 -80.63481 -76.47085 4.16396 2.40309 -77.53725 942.73434
|
|
6525.0000 -81.76998 -77.56010 4.20988 2.44987 -77.03673 988.67171
|
|
6530.0000 -80.47485 -76.14493 4.32992 2.52997 -76.17965 1023.67279
|
|
6535.0000 -81.55060 -76.79116 4.75944 2.48276 -76.68474 981.65052
|
|
6540.0000 -81.44970 -76.98015 4.46955 2.50557 -76.44072 999.85406
|
|
6545.0000 -82.16965 -77.06910 5.10055 2.43532 -77.19241 948.33402
|
|
6550.0000 -81.78083 -77.15569 4.62513 2.43002 -77.24913 924.36480
|
|
6555.0000 -82.54245 -78.45877 4.08368 2.35582 -78.04303 902.30423
|
|
6560.0000 -81.18591 -76.81142 4.37449 2.42345 -77.31940 976.67280
|
|
6565.0000 -80.58418 -75.30682 5.27736 2.54178 -76.05322 1046.32677
|
|
6570.0000 -80.38400 -75.05844 5.32555 2.68131 -74.56036 1180.84931
|
|
6575.0000 -79.88166 -74.82973 5.05193 2.65884 -74.80078 1107.20831
|
|
6580.0000 -80.75111 -76.30615 4.44496 2.59827 -75.44884 1083.02559
|
|
6585.0000 -80.12879 -75.15457 4.97423 2.54252 -76.04531 1037.36548
|
|
6590.0000 -80.59234 -74.06450 6.52784 2.63386 -75.06803 1133.02324
|
|
6595.0000 -81.62907 -76.88801 4.74106 2.61435 -75.27679 1100.20273
|
|
6600.0000 -81.00290 -75.71184 5.29106 2.52930 -76.18686 972.01484
|
|
6605.0000 -80.66596 -75.86786 4.79810 2.61665 -75.25217 1117.23447
|
|
6610.0000 -80.96220 -76.65246 4.30974 2.53314 -76.14572 1041.07916
|
|
6615.0000 -81.70651 -77.30087 4.40564 2.48359 -76.67586 960.28652
|
|
6620.0000 -81.55906 -76.80419 4.75487 2.40514 -77.51534 960.97748
|
|
6625.0000 -81.14315 -77.18917 3.95398 2.44424 -77.09691 948.94489
|
|
6630.0000 -82.18074 -76.87727 5.30347 2.46963 -76.82522 1005.11956
|
|
6635.0000 -80.96199 -77.00601 3.95598 2.47141 -76.80624 990.06278
|
|
6640.0000 -80.81214 -76.79909 4.01305 2.47982 -76.71623 983.14463
|
|
6645.0000 -81.11712 -76.10574 5.01138 2.49613 -76.54173 984.88489
|
|
6650.0000 -80.20159 -75.99317 4.20842 2.50185 -76.48054 992.97651
|
|
6655.0000 -80.82892 -75.87801 4.95091 2.51084 -76.38430 1014.75492
|
|
6660.0000 -80.88728 -76.48809 4.39919 2.52933 -76.18644 1013.03564
|
|
6665.0000 -81.26181 -76.11875 5.14306 2.45151 -77.01915 980.11666
|
|
6670.0000 -81.30070 -76.33171 4.96899 2.51415 -76.34893 1016.22217
|
|
6675.0000 -81.81676 -76.61101 5.20575 2.51276 -76.36383 982.42857
|
|
6680.0000 -80.89227 -75.85524 5.03703 2.54058 -76.06616 1026.38219
|
|
6685.0000 -80.75692 -77.59721 3.15971 2.36674 -77.92620 902.61486
|
|
6690.0000 -80.85869 -75.84582 5.01287 2.45739 -76.95622 998.45414
|
|
6695.0000 -79.80288 -75.80564 3.99724 2.59176 -75.51848 1052.74203
|
|
6700.0000 -80.04155 -75.84704 4.19451 2.55567 -75.90467 1040.61077
|
|
6705.0000 -81.04316 -76.49706 4.54609 2.54303 -76.03985 1031.21412
|
|
6710.0000 -81.05577 -77.22678 3.82899 2.51398 -76.35068 1009.57995
|
|
6715.0000 -80.35008 -76.30802 4.04207 2.43075 -77.24128 947.12948
|
|
6720.0000 -80.62326 -76.23395 4.38930 2.56363 -75.81943 1074.36396
|
|
6725.0000 -79.98824 -75.93613 4.05211 2.56632 -75.79071 1057.86844
|
|
6730.0000 -80.18586 -75.38176 4.80410 2.60493 -75.37760 1113.98319
|
|
6735.0000 -81.40790 -76.19555 5.21236 2.58313 -75.61084 1026.53740
|
|
6740.0000 -81.16134 -76.11098 5.05036 2.50915 -76.40236 992.01125
|
|
6745.0000 -80.70951 -75.94949 4.76002 2.56486 -75.80628 1050.69410
|
|
6750.0000 -80.71020 -76.64415 4.06605 2.55121 -75.95232 1072.32206
|
|
MELTING PROCESS: loop number 28 T-loop= 1028.0000000000000
|
|
main_MD> interactions number 28 at Temperature= 1028.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.82988 0.68456 -1.60488
|
|
force_rgl> df(natom) -1.01642 0.39346 2.21849
|
|
6755.0000 -81.99314 -77.72937 4.26377 2.42469 -77.30607 960.60868
|
|
6760.0000 -80.73510 -76.91279 3.82232 2.46591 -76.86505 934.99342
|
|
6765.0000 -81.14315 -76.71243 4.43072 2.48194 -76.69354 973.34752
|
|
6770.0000 -79.70598 -74.66712 5.03886 2.52827 -76.19783 1065.61263
|
|
6775.0000 -80.13931 -76.02954 4.10977 2.59940 -75.43673 1038.14417
|
|
6780.0000 -80.70638 -76.50975 4.19663 2.50507 -76.44605 1002.59505
|
|
6785.0000 -80.51268 -75.77784 4.73484 2.57740 -75.67210 1079.92126
|
|
6790.0000 -81.88128 -77.72100 4.16028 2.50150 -76.48428 1005.40251
|
|
6795.0000 -81.52926 -76.50796 5.02129 2.43867 -77.15653 973.53283
|
|
6800.0000 -80.57407 -75.61690 4.95718 2.58309 -75.61126 1101.26020
|
|
6805.0000 -80.86587 -75.89222 4.97365 2.60059 -75.42406 1062.17527
|
|
6810.0000 -79.80755 -74.01077 5.79677 2.69099 -74.45671 1171.53833
|
|
6815.0000 -78.79650 -74.15452 4.64199 2.75476 -73.77437 1208.39220
|
|
6820.0000 -79.05539 -73.89336 5.16203 2.78694 -73.43009 1273.58274
|
|
6825.0000 -80.67813 -74.58023 6.09791 2.70536 -74.30296 1202.84271
|
|
6830.0000 -81.41685 -77.63171 3.78514 2.48957 -76.61192 1016.52795
|
|
6835.0000 -82.77546 -78.79799 3.97747 2.34780 -78.12886 849.04686
|
|
6840.0000 -81.78102 -78.24238 3.53864 2.33936 -78.21917 883.77163
|
|
6845.0000 -79.07188 -75.42364 3.64824 2.47361 -76.78273 946.50618
|
|
6850.0000 -81.91345 -77.92149 3.99196 2.57907 -75.65423 1029.23191
|
|
6855.0000 -81.07808 -76.79834 4.27973 2.50005 -76.49975 1012.83267
|
|
6860.0000 -82.34223 -77.80147 4.54076 2.49468 -76.55720 1057.34752
|
|
6865.0000 -81.38028 -76.70084 4.67944 2.44392 -77.10031 990.38738
|
|
6870.0000 -83.50122 -78.51697 4.98424 2.40814 -77.48316 947.86022
|
|
6875.0000 -81.32027 -76.37812 4.94216 2.47016 -76.81963 986.53534
|
|
6880.0000 -80.60790 -75.64818 4.95971 2.57023 -75.74885 1052.77696
|
|
6885.0000 -81.35060 -76.76652 4.58409 2.51004 -76.39294 951.99664
|
|
6890.0000 -81.44308 -77.01779 4.42528 2.49019 -76.60523 999.96963
|
|
6895.0000 -80.32214 -76.21957 4.10257 2.48091 -76.70458 987.52677
|
|
6900.0000 -81.46177 -75.95725 5.50452 2.53946 -76.07812 1001.14324
|
|
6905.0000 -80.78362 -75.75556 5.02806 2.60348 -75.39313 1073.07181
|
|
6910.0000 -81.31025 -77.73938 3.57087 2.41563 -77.40309 895.31826
|
|
6915.0000 -80.79598 -76.26828 4.52770 2.44641 -77.07372 978.74928
|
|
6920.0000 -80.94274 -77.04116 3.90158 2.49617 -76.54134 985.01159
|
|
6925.0000 -81.42115 -76.25089 5.17025 2.46986 -76.82278 1008.60976
|
|
6930.0000 -80.30269 -75.86825 4.43444 2.55128 -75.95160 1075.42271
|
|
6935.0000 -81.33165 -76.85307 4.47857 2.47858 -76.72945 959.18250
|
|
6940.0000 -81.52484 -77.40586 4.11898 2.50073 -76.49247 1044.76681
|
|
6945.0000 -80.54564 -76.42047 4.12517 2.47040 -76.81704 1005.91029
|
|
6950.0000 -81.16856 -76.73396 4.43461 2.50614 -76.43462 988.52469
|
|
6955.0000 -82.49567 -78.32318 4.17249 2.44877 -77.04845 976.03961
|
|
6960.0000 -81.48760 -78.22980 3.25780 2.33935 -78.21925 907.31009
|
|
6965.0000 -81.62231 -76.48062 5.14169 2.38560 -77.72439 896.11887
|
|
6970.0000 -79.96172 -74.77943 5.18229 2.56115 -75.84599 1037.19318
|
|
6975.0000 -79.94836 -74.20706 5.74130 2.68379 -74.53376 1186.25955
|
|
6980.0000 -80.46407 -77.27271 3.19136 2.53214 -76.15645 977.75172
|
|
6985.0000 -78.94232 -74.50802 4.43430 2.55037 -75.96135 995.65070
|
|
6990.0000 -80.13227 -75.43250 4.69976 2.67788 -74.59699 1116.08288
|
|
6995.0000 -80.17599 -76.06065 4.11533 2.59422 -75.49222 1096.96954
|
|
7000.0000 -81.10247 -76.53170 4.57078 2.48105 -76.70310 1005.83681
|
|
MELTING PROCESS: loop number 29 T-loop= 1053.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1053.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.63913 2.75437 -0.69006
|
|
force_rgl> df(natom) 2.58096 -1.06843 3.49076
|
|
7005.0000 -80.81232 -76.27864 4.53369 2.49379 -76.56672 1000.83784
|
|
7010.0000 -80.19827 -75.27978 4.91848 2.51271 -76.36435 973.64523
|
|
7015.0000 -78.88585 -73.66959 5.21626 2.68491 -74.52184 1160.03109
|
|
7020.0000 -80.14510 -74.92661 5.21849 2.67902 -74.58484 1113.49691
|
|
7025.0000 -79.97834 -75.41287 4.56547 2.64932 -74.90261 1131.41365
|
|
7030.0000 -80.30989 -75.78602 4.52386 2.59106 -75.52599 1068.03763
|
|
7035.0000 -81.58039 -75.79931 5.78108 2.52832 -76.19728 1066.51375
|
|
7040.0000 -82.00706 -77.47329 4.53377 2.40722 -77.49307 941.17525
|
|
7045.0000 -80.54774 -76.01426 4.53348 2.53550 -76.12045 1065.25327
|
|
7050.0000 -80.05625 -74.36780 5.68845 2.53435 -76.13276 1058.87541
|
|
7055.0000 -80.62483 -75.62821 4.99662 2.57096 -75.74106 1046.83023
|
|
7060.0000 -80.27952 -75.23999 5.03953 2.55067 -75.95815 1009.14020
|
|
7065.0000 -78.71207 -73.98819 4.72388 2.73130 -74.02547 1177.37430
|
|
7070.0000 -78.91252 -74.69248 4.22004 2.69580 -74.40530 1132.79629
|
|
7075.0000 -79.44894 -74.81519 4.63375 2.71868 -74.16047 1177.51929
|
|
7080.0000 -80.78712 -77.52901 3.25811 2.57553 -75.69215 1024.03351
|
|
7085.0000 -81.46684 -77.42475 4.04209 2.42292 -77.32503 916.48922
|
|
7090.0000 -81.51780 -77.35947 4.15834 2.46880 -76.83413 960.05470
|
|
7095.0000 -81.88408 -76.79789 5.08620 2.40472 -77.51982 954.48175
|
|
7100.0000 -80.29962 -75.65288 4.64673 2.52758 -76.20526 1017.98185
|
|
7105.0000 -80.33303 -75.64872 4.68430 2.61037 -75.31933 1085.01808
|
|
7110.0000 -80.87566 -75.98495 4.89071 2.55626 -75.89830 997.11046
|
|
7115.0000 -81.14428 -77.30358 3.84069 2.52659 -76.21586 1062.65446
|
|
7120.0000 -81.44339 -77.16642 4.27696 2.41584 -77.40078 921.88471
|
|
7125.0000 -80.72422 -76.23935 4.48487 2.46857 -76.83656 974.69344
|
|
7130.0000 -81.37181 -76.87082 4.50099 2.48714 -76.63794 1032.08434
|
|
7135.0000 -81.45071 -77.19298 4.25773 2.45290 -77.00423 978.65652
|
|
7140.0000 -80.94642 -76.17184 4.77458 2.46432 -76.88209 982.05783
|
|
7145.0000 -79.93251 -75.43911 4.49340 2.60464 -75.38073 1080.87375
|
|
7150.0000 -81.00150 -75.27997 5.72154 2.55684 -75.89215 1080.47180
|
|
7155.0000 -80.61568 -75.64429 4.97140 2.63445 -75.06175 1141.73513
|
|
7160.0000 -80.59751 -75.15123 5.44627 2.71373 -74.21342 1179.50369
|
|
7165.0000 -81.38433 -77.04400 4.34032 2.53809 -76.09276 990.83954
|
|
7170.0000 -80.43704 -74.43366 6.00338 2.56790 -75.77380 1091.55150
|
|
7175.0000 -79.76712 -74.82501 4.94211 2.60645 -75.36128 1111.73683
|
|
7180.0000 -80.15820 -75.19463 4.96356 2.65492 -74.84273 1156.15642
|
|
7185.0000 -78.91424 -74.30122 4.61302 2.68670 -74.50267 1183.08871
|
|
7190.0000 -79.66756 -74.00077 5.66678 2.68841 -74.48431 1154.31507
|
|
7195.0000 -79.59151 -74.33891 5.25260 2.66757 -74.70731 1141.26558
|
|
7200.0000 -79.96661 -74.83076 5.13585 2.68562 -74.51425 1165.95426
|
|
7205.0000 -80.73250 -75.29168 5.44082 2.61302 -75.29098 1121.06898
|
|
7210.0000 -81.01060 -76.50765 4.50296 2.50531 -76.44353 1069.61104
|
|
7215.0000 -81.85879 -77.42857 4.43022 2.50001 -76.50025 1047.53868
|
|
7220.0000 -80.89725 -76.65519 4.24206 2.42698 -77.28166 945.64822
|
|
7225.0000 -81.38074 -76.92308 4.45766 2.44727 -77.06451 945.28816
|
|
7230.0000 -80.93923 -75.83771 5.10153 2.56865 -75.76582 1062.55032
|
|
7235.0000 -81.62919 -77.87740 3.75179 2.52388 -76.24483 1030.21125
|
|
7240.0000 -81.88993 -77.09455 4.79538 2.39248 -77.65081 940.40049
|
|
7245.0000 -80.18827 -75.97683 4.21144 2.50627 -76.43319 958.01263
|
|
7250.0000 -81.68321 -76.57730 5.10590 2.47525 -76.76510 985.18637
|
|
MELTING PROCESS: loop number 30 T-loop= 1078.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1078.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.38889 0.76236 1.12376
|
|
force_rgl> df(natom) 0.70863 1.01676 -0.09280
|
|
7255.0000 -80.79259 -75.83327 4.95932 2.52032 -76.28291 1032.83311
|
|
7260.0000 -81.17321 -75.52636 5.64685 2.57362 -75.71260 1064.74373
|
|
7265.0000 -79.12822 -74.25003 4.87819 2.58044 -75.63962 1069.58381
|
|
7270.0000 -79.67671 -74.81786 4.85885 2.67996 -74.57477 1171.95815
|
|
7275.0000 -80.60616 -76.51075 4.09541 2.61186 -75.30346 1077.58101
|
|
7280.0000 -80.60084 -75.81810 4.78274 2.52383 -76.24533 1032.99315
|
|
7285.0000 -80.48783 -75.57120 4.91663 2.59078 -75.52895 1110.87308
|
|
7290.0000 -80.09515 -76.58286 3.51229 2.49100 -76.59657 971.65196
|
|
7295.0000 -80.67293 -76.50923 4.16369 2.54221 -76.04864 1009.41228
|
|
7300.0000 -81.19324 -77.07921 4.11403 2.54029 -76.06926 1042.34686
|
|
7305.0000 -80.86512 -76.01961 4.84550 2.46033 -76.92479 984.56684
|
|
7310.0000 -80.12630 -75.24847 4.87783 2.63840 -75.01942 1087.33707
|
|
7315.0000 -79.36468 -74.14905 5.21563 2.71867 -74.16053 1219.58780
|
|
7320.0000 -81.19221 -76.12730 5.06491 2.57702 -75.67622 1109.10228
|
|
7325.0000 -80.74175 -75.12936 5.61240 2.60948 -75.32889 1148.43500
|
|
7330.0000 -79.90394 -75.05999 4.84396 2.64256 -74.97499 1104.27460
|
|
7335.0000 -78.58119 -73.05791 5.52328 2.79098 -73.38682 1233.82492
|
|
7340.0000 -79.78101 -76.07783 3.70318 2.65868 -74.80246 1163.84833
|
|
7345.0000 -79.52075 -75.23932 4.28144 2.52077 -76.27809 1018.46095
|
|
7350.0000 -80.73168 -76.32730 4.40439 2.54478 -76.02113 971.51686
|
|
7355.0000 -80.90058 -75.86239 5.03819 2.49681 -76.53443 992.68028
|
|
7360.0000 -80.71840 -74.99427 5.72413 2.56333 -75.82265 1070.51175
|
|
7365.0000 -80.94891 -76.00736 4.94154 2.60000 -75.43033 1093.46245
|
|
7370.0000 -79.73967 -75.20803 4.53164 2.54519 -76.01681 1043.58700
|
|
7375.0000 -79.28353 -74.44378 4.83976 2.63085 -75.10022 1117.60031
|
|
7380.0000 -80.66342 -75.38978 5.27365 2.60623 -75.36371 1074.56544
|
|
7385.0000 -79.08664 -74.48373 4.60291 2.64463 -74.95278 1099.75352
|
|
7390.0000 -80.20515 -75.87598 4.32917 2.57768 -75.66910 1065.59152
|
|
7395.0000 -80.96530 -76.44587 4.51943 2.49986 -76.50176 1017.81140
|
|
7400.0000 -81.59180 -77.70040 3.89140 2.45609 -76.97011 965.65940
|
|
7405.0000 -80.77173 -76.35780 4.41393 2.48318 -76.68026 949.20534
|
|
7410.0000 -81.11165 -75.44828 5.66338 2.58610 -75.57904 1125.39277
|
|
7415.0000 -78.71683 -74.93559 3.78124 2.63089 -75.09984 1133.67489
|
|
7420.0000 -79.77631 -75.32018 4.45613 2.58635 -75.57640 1122.19812
|
|
7425.0000 -80.78397 -75.57883 5.20514 2.47547 -76.76281 977.55939
|
|
7430.0000 -80.06300 -75.21221 4.85079 2.64638 -74.93405 1120.77410
|
|
7435.0000 -79.87521 -75.44707 4.42814 2.70679 -74.28770 1206.12850
|
|
7440.0000 -79.05682 -74.48908 4.56775 2.64872 -74.90907 1145.29852
|
|
7445.0000 -80.29242 -75.64487 4.64755 2.63823 -75.02124 1146.60883
|
|
7450.0000 -79.36788 -75.29859 4.06929 2.58859 -75.55246 1050.96252
|
|
7455.0000 -80.40096 -75.10990 5.29106 2.59330 -75.50203 1034.59563
|
|
7460.0000 -78.92092 -74.06577 4.85515 2.66012 -74.78701 1116.92239
|
|
7465.0000 -79.63130 -75.66987 3.96144 2.60190 -75.41004 1133.84584
|
|
7470.0000 -80.17033 -75.53515 4.63518 2.56673 -75.78626 1029.92763
|
|
7475.0000 -78.88944 -73.69269 5.19675 2.64990 -74.89641 1111.58163
|
|
7480.0000 -79.58417 -74.68499 4.89917 2.70785 -74.27634 1162.07617
|
|
7485.0000 -79.37862 -73.93397 5.44465 2.64112 -74.99035 1133.40083
|
|
7490.0000 -80.93789 -74.48621 6.45168 2.69668 -74.39587 1162.61205
|
|
7495.0000 -78.97230 -73.63087 5.34143 2.72683 -74.07325 1242.84769
|
|
7500.0000 -79.90660 -74.99019 4.91641 2.70391 -74.31851 1177.09455
|
|
MELTING PROCESS: loop number 31 T-loop= 1103.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1103.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.30300 -12.14691 -2.76676
|
|
force_rgl> df(natom) -0.45491 1.28202 -1.79512
|
|
7505.0000 -79.98462 -74.63939 5.34523 2.67703 -74.60608 1145.02842
|
|
7510.0000 -80.02766 -74.89915 5.12851 2.63123 -75.09621 1159.29948
|
|
7515.0000 -79.42109 -74.69696 4.72413 2.62775 -75.13344 1102.06989
|
|
7520.0000 -81.35212 -76.92206 4.43006 2.56973 -75.75424 1058.49429
|
|
7525.0000 -81.16563 -75.82871 5.33692 2.49060 -76.60090 1041.82944
|
|
7530.0000 -80.40294 -75.31787 5.08507 2.63931 -75.00972 1130.44147
|
|
7535.0000 -80.91905 -76.88743 4.03162 2.56640 -75.78986 1045.02164
|
|
7540.0000 -80.22813 -75.11635 5.11177 2.53338 -76.14311 1050.16915
|
|
7545.0000 -81.48976 -76.00772 5.48204 2.59456 -75.48852 1127.20527
|
|
7550.0000 -81.41500 -77.04252 4.37248 2.54445 -76.02467 1029.50376
|
|
7555.0000 -80.93943 -75.59443 5.34500 2.59843 -75.44714 1054.00134
|
|
7560.0000 -81.47559 -76.56650 4.90909 2.54570 -76.01133 1025.25064
|
|
7565.0000 -80.84725 -75.92097 4.92628 2.55469 -75.91519 1083.51420
|
|
7570.0000 -81.62758 -76.28721 5.34037 2.52195 -76.26546 1046.54105
|
|
7575.0000 -80.54268 -75.53943 5.00325 2.55402 -75.92228 1051.09896
|
|
7580.0000 -80.53893 -76.46418 4.07475 2.55118 -75.95270 1056.49291
|
|
7585.0000 -80.18025 -74.98596 5.19430 2.53595 -76.11564 1016.71324
|
|
7590.0000 -81.52952 -76.94030 4.58922 2.56892 -75.76284 1042.94639
|
|
7595.0000 -80.88732 -75.06781 5.81951 2.54627 -76.00518 1067.73933
|
|
7600.0000 -79.63925 -75.10220 4.53705 2.65672 -74.82343 1127.29164
|
|
7605.0000 -80.29653 -74.87637 5.42016 2.62266 -75.18787 1118.49598
|
|
7610.0000 -79.31692 -74.72158 4.59534 2.62963 -75.11325 1120.63644
|
|
7615.0000 -80.95356 -75.60319 5.35037 2.63991 -75.00334 1131.27881
|
|
7620.0000 -80.15907 -75.86546 4.29361 2.61193 -75.30270 1118.97130
|
|
7625.0000 -81.02181 -76.63829 4.38352 2.55295 -75.93375 1088.97821
|
|
7630.0000 -79.62588 -75.02781 4.59807 2.56296 -75.82665 1040.06841
|
|
7635.0000 -79.67809 -74.49723 5.18086 2.69181 -74.44798 1135.49773
|
|
7640.0000 -80.88250 -75.97142 4.91108 2.60339 -75.39409 1100.10286
|
|
7645.0000 -80.66109 -75.84970 4.81139 2.62314 -75.18269 1112.31552
|
|
7650.0000 -80.83647 -75.45844 5.37803 2.61930 -75.22385 1127.29914
|
|
7655.0000 -80.65093 -74.87286 5.77808 2.60501 -75.37674 1083.86200
|
|
7660.0000 -78.35437 -74.39926 3.95511 2.69354 -74.42946 1156.85304
|
|
7665.0000 -80.07246 -75.24312 4.82935 2.66918 -74.69008 1127.72019
|
|
7670.0000 -79.84214 -75.33779 4.50435 2.61693 -75.24920 1057.79895
|
|
7675.0000 -79.10887 -74.99387 4.11500 2.56480 -75.80699 1052.45266
|
|
7680.0000 -79.50582 -73.89206 5.61376 2.70690 -74.28655 1137.85275
|
|
7685.0000 -82.03807 -75.96582 6.07225 2.58425 -75.59881 1101.11089
|
|
7690.0000 -79.38197 -75.09902 4.28295 2.54520 -76.01667 1091.52121
|
|
7695.0000 -79.96527 -74.92763 5.03765 2.68377 -74.53396 1168.37793
|
|
7700.0000 -80.25476 -73.56005 6.69471 2.68438 -74.52749 1114.94179
|
|
7705.0000 -79.54943 -73.74314 5.80629 2.81057 -73.17729 1270.06890
|
|
7710.0000 -80.04675 -74.70888 5.33787 2.65488 -74.84316 1126.50475
|
|
7715.0000 -79.82201 -75.10323 4.71878 2.67708 -74.60563 1179.08613
|
|
7720.0000 -80.20856 -74.37812 5.83044 2.65185 -74.87554 1169.73722
|
|
7725.0000 -80.94041 -76.59996 4.34045 2.59076 -75.52917 1052.17889
|
|
7730.0000 -79.69424 -75.39008 4.30416 2.55464 -75.91570 1092.98811
|
|
7735.0000 -79.58768 -74.47500 5.11268 2.61509 -75.26887 1137.89305
|
|
7740.0000 -79.25989 -75.06024 4.19965 2.62161 -75.19909 1082.57929
|
|
7745.0000 -79.07100 -74.81545 4.25555 2.65435 -74.84883 1107.39341
|
|
7750.0000 -79.72607 -74.89062 4.83545 2.67798 -74.59590 1121.60399
|
|
MELTING PROCESS: loop number 32 T-loop= 1128.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1128.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.24289 1.97752 0.47146
|
|
force_rgl> df(natom) 2.99853 0.30604 -1.29823
|
|
7755.0000 -79.27980 -72.50128 6.77852 2.76701 -73.64338 1192.18947
|
|
7760.0000 -79.50406 -74.54144 4.96262 2.81615 -73.11758 1306.86334
|
|
7765.0000 -79.46545 -74.41049 5.05496 2.69368 -74.42798 1105.85443
|
|
7770.0000 -79.51398 -75.28209 4.23189 2.64314 -74.96870 1113.50743
|
|
7775.0000 -79.06578 -74.91851 4.14727 2.59285 -75.50683 1053.79186
|
|
7780.0000 -80.81113 -74.64755 6.16357 2.65130 -74.88139 1136.66545
|
|
7785.0000 -79.68723 -74.39815 5.28908 2.69217 -74.44416 1203.98018
|
|
7790.0000 -78.84101 -73.20767 5.63334 2.77486 -73.55940 1250.32905
|
|
7795.0000 -79.43490 -74.40454 5.03036 2.68467 -74.52432 1157.80010
|
|
7800.0000 -79.99128 -75.44458 4.54670 2.63281 -75.07929 1135.62365
|
|
7805.0000 -81.21074 -76.24137 4.96937 2.54915 -75.97446 1048.62623
|
|
7810.0000 -80.27667 -75.39400 4.88267 2.53998 -76.07256 1017.17009
|
|
7815.0000 -80.45111 -74.96280 5.48831 2.58307 -75.61144 1075.42996
|
|
7820.0000 -77.85791 -72.74442 5.11350 2.74782 -73.84862 1168.33015
|
|
7825.0000 -79.39671 -74.89404 4.50268 2.67875 -74.58766 1151.49539
|
|
7830.0000 -79.51260 -74.28740 5.22521 2.72333 -74.11066 1224.52530
|
|
7835.0000 -79.29303 -74.44199 4.85104 2.70495 -74.30734 1092.11769
|
|
7840.0000 -79.62197 -74.29821 5.32376 2.72768 -74.06422 1159.92456
|
|
7845.0000 -78.78802 -74.31880 4.46922 2.67809 -74.59481 1145.97154
|
|
7850.0000 -79.51760 -75.28325 4.23436 2.63576 -75.04772 1116.49065
|
|
7855.0000 -81.57706 -75.90876 5.66830 2.65945 -74.79426 1169.73496
|
|
7860.0000 -79.38093 -74.20231 5.17863 2.61465 -75.27360 1128.96180
|
|
7865.0000 -81.22820 -76.77549 4.45271 2.59345 -75.50041 1108.24453
|
|
7870.0000 -80.82705 -74.44717 6.37988 2.59147 -75.52162 1100.44852
|
|
7875.0000 -80.07121 -75.58107 4.49014 2.64370 -74.96278 1149.51206
|
|
7880.0000 -79.53045 -74.34978 5.18067 2.74298 -73.90042 1217.55019
|
|
7885.0000 -78.47809 -73.60647 4.87162 2.80548 -73.23169 1281.16864
|
|
7890.0000 -80.02053 -75.83923 4.18130 2.63786 -75.02528 1012.32505
|
|
7895.0000 -80.85198 -76.04195 4.81002 2.54680 -75.99952 1042.23084
|
|
7900.0000 -80.86991 -76.60132 4.26860 2.47696 -76.74683 984.61621
|
|
7905.0000 -79.45101 -74.73569 4.71532 2.58792 -75.55954 976.61420
|
|
7910.0000 -80.61839 -76.20743 4.41096 2.54324 -76.03766 1033.83940
|
|
7915.0000 -81.69347 -75.33549 6.35798 2.55219 -75.94185 1022.58361
|
|
7920.0000 -81.65075 -78.25943 3.39132 2.52643 -76.21748 1053.77325
|
|
7925.0000 -81.59800 -77.57182 4.02619 2.42211 -77.33376 917.85457
|
|
7930.0000 -80.86506 -76.58306 4.28200 2.45399 -76.99260 988.95409
|
|
7935.0000 -79.02252 -74.79894 4.22359 2.63360 -75.07078 1127.59120
|
|
7940.0000 -79.44576 -75.46423 3.98153 2.61436 -75.27665 1112.91671
|
|
7945.0000 -80.40200 -75.95290 4.44910 2.65658 -74.82490 1108.70455
|
|
7950.0000 -80.22110 -74.22127 5.99983 2.68623 -74.50773 1173.79697
|
|
7955.0000 -80.83571 -75.33131 5.50440 2.60833 -75.34117 1044.48754
|
|
7960.0000 -80.78070 -74.96881 5.81189 2.62823 -75.12827 1162.15128
|
|
7965.0000 -79.46758 -74.78886 4.67872 2.64975 -74.89803 1116.50968
|
|
7970.0000 -79.84723 -74.41074 5.43649 2.64809 -74.91572 1165.38545
|
|
7975.0000 -79.41109 -74.17472 5.23636 2.65557 -74.83576 1108.50862
|
|
7980.0000 -79.22021 -73.76266 5.45755 2.85953 -72.65334 1322.51113
|
|
7985.0000 -79.10207 -73.84499 5.25708 2.76135 -73.70394 1210.94377
|
|
7990.0000 -78.87470 -73.59519 5.27951 2.73416 -73.99487 1168.34543
|
|
7995.0000 -79.33584 -74.18466 5.15118 2.73099 -74.02877 1212.40848
|
|
8000.0000 -80.56653 -75.95717 4.60936 2.70024 -74.35782 1167.71003
|
|
MELTING PROCESS: loop number 33 T-loop= 1153.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1153.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.20690 8.16060 -6.20933
|
|
force_rgl> df(natom) -0.17496 0.61851 -1.55000
|
|
8005.0000 -79.57477 -75.11445 4.46032 2.64196 -74.98137 1120.64172
|
|
8010.0000 -81.35882 -75.90355 5.45527 2.61291 -75.29223 1063.18473
|
|
8015.0000 -80.84515 -74.45992 6.38522 2.56216 -75.83523 1092.46767
|
|
8020.0000 -79.50497 -75.48167 4.02329 2.61787 -75.23917 1051.66594
|
|
8025.0000 -80.53630 -74.65163 5.88467 2.64091 -74.99264 1140.79243
|
|
8030.0000 -81.00244 -75.28610 5.71634 2.74090 -73.92269 1277.40556
|
|
8035.0000 -79.09390 -74.31159 4.78231 2.66994 -74.68194 1148.46480
|
|
8040.0000 -80.40918 -76.28294 4.12624 2.65513 -74.84046 1128.81638
|
|
8045.0000 -79.21086 -74.28088 4.92998 2.57732 -75.67298 1094.49131
|
|
8050.0000 -81.03728 -76.02310 5.01418 2.64095 -74.99218 1146.17257
|
|
8055.0000 -79.76068 -75.04580 4.71487 2.57801 -75.66564 1081.93068
|
|
8060.0000 -79.09258 -75.59497 3.49760 2.63653 -75.03942 1106.41120
|
|
8065.0000 -80.75793 -75.33645 5.42148 2.60123 -75.41715 1037.98858
|
|
8070.0000 -80.09437 -74.63786 5.45650 2.67688 -74.60770 1148.24917
|
|
8075.0000 -80.91256 -76.43574 4.47682 2.60582 -75.36809 1090.81521
|
|
8080.0000 -80.28658 -75.52906 4.75752 2.49971 -76.50337 964.05018
|
|
8085.0000 -80.87978 -75.20045 5.67933 2.61166 -75.30554 1125.09764
|
|
8090.0000 -80.94708 -75.48640 5.46068 2.68002 -74.57408 1121.38236
|
|
8095.0000 -78.97820 -72.66794 6.31027 2.73047 -74.03437 1122.44255
|
|
8100.0000 -77.76191 -72.88117 4.88073 2.90536 -72.16306 1274.99773
|
|
8105.0000 -78.29018 -73.90205 4.38813 2.71673 -74.18134 1182.63470
|
|
8110.0000 -80.33933 -75.20901 5.13032 2.77319 -73.57726 1246.50157
|
|
8115.0000 -79.50167 -73.49081 6.01086 2.70476 -74.30937 1154.32360
|
|
8120.0000 -79.25040 -74.38412 4.86628 2.73275 -74.00987 1185.35667
|
|
8125.0000 -78.72245 -73.03343 5.68902 2.77605 -73.54666 1234.94153
|
|
8130.0000 -78.25674 -73.39167 4.86507 2.72180 -74.12706 1152.76399
|
|
8135.0000 -78.13899 -73.11366 5.02533 2.78704 -73.42904 1300.14989
|
|
8140.0000 -80.07284 -73.94268 6.13015 2.73236 -74.01411 1160.47543
|
|
8145.0000 -79.79135 -75.40764 4.38371 2.67154 -74.66482 1130.36572
|
|
8150.0000 -80.56704 -75.66328 4.90376 2.64340 -74.96599 1173.42032
|
|
8155.0000 -81.98805 -76.00489 5.98317 2.56531 -75.80154 1091.25016
|
|
8160.0000 -80.46177 -74.25483 6.20694 2.57696 -75.67681 1094.04676
|
|
8165.0000 -79.25276 -72.86673 6.38603 2.73287 -74.00858 1215.28144
|
|
8170.0000 -78.85605 -74.69890 4.15714 2.75430 -73.77933 1192.71179
|
|
8175.0000 -79.55634 -74.06179 5.49456 2.73329 -74.00411 1194.37541
|
|
8180.0000 -80.80447 -75.03399 5.77047 2.76242 -73.69241 1209.08887
|
|
8185.0000 -78.24342 -73.05449 5.18892 2.69715 -74.39085 1202.43000
|
|
8190.0000 -80.34906 -75.64022 4.70884 2.77524 -73.55528 1220.67495
|
|
8195.0000 -80.85626 -75.45093 5.40533 2.65436 -74.84869 1141.42241
|
|
8200.0000 -80.82202 -75.21392 5.60810 2.61284 -75.29293 1044.40736
|
|
8205.0000 -80.41028 -75.53164 4.87864 2.58568 -75.58351 1093.07153
|
|
8210.0000 -79.46562 -74.39811 5.06752 2.68123 -74.56122 1168.07954
|
|
8215.0000 -78.81130 -73.28544 5.52586 2.78542 -73.44634 1229.40738
|
|
8220.0000 -79.71302 -74.83916 4.87386 2.63886 -75.01454 1117.12233
|
|
8225.0000 -81.34627 -76.12373 5.22255 2.59204 -75.51553 1096.21720
|
|
8230.0000 -79.87362 -74.60485 5.26877 2.59966 -75.43395 1132.55488
|
|
8235.0000 -81.81846 -75.97293 5.84554 2.54273 -76.04313 1055.13137
|
|
8240.0000 -80.00267 -74.66572 5.33695 2.55213 -75.94251 1044.29427
|
|
8245.0000 -80.03709 -75.42329 4.61380 2.63197 -75.08824 1123.94110
|
|
8250.0000 -79.34559 -75.14860 4.19699 2.56731 -75.78012 1046.94323
|
|
MELTING PROCESS: loop number 34 T-loop= 1178.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1178.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.55507 2.59590 1.79803
|
|
force_rgl> df(natom) -2.19168 -0.01835 3.36826
|
|
8255.0000 -80.07786 -75.63025 4.44761 2.61039 -75.31912 1066.35223
|
|
8260.0000 -80.07953 -74.80907 5.27046 2.65844 -74.80499 1132.21844
|
|
8265.0000 -81.39981 -75.76594 5.63387 2.62887 -75.12147 1145.16239
|
|
8270.0000 -81.24678 -77.35564 3.89114 2.51818 -76.30577 1051.21407
|
|
8275.0000 -80.23275 -75.71945 4.51331 2.50746 -76.42050 1035.15097
|
|
8280.0000 -78.34291 -73.50789 4.83502 2.63125 -75.09593 1119.96093
|
|
8285.0000 -80.49431 -73.88732 6.60699 2.80264 -73.26206 1258.60550
|
|
8290.0000 -80.48247 -76.27927 4.20320 2.57123 -75.73820 1089.19853
|
|
8295.0000 -80.79365 -76.55118 4.24247 2.53537 -76.12190 1036.85191
|
|
8300.0000 -80.49293 -76.44598 4.04695 2.53967 -76.07588 1050.88731
|
|
8305.0000 -78.87605 -74.21982 4.65622 2.66918 -74.69013 1166.80995
|
|
8310.0000 -79.46301 -74.09906 5.36396 2.70379 -74.31975 1138.54501
|
|
8315.0000 -78.61151 -72.98737 5.62414 2.86404 -72.60517 1308.60216
|
|
8320.0000 -79.87541 -74.73429 5.14111 2.76746 -73.63854 1231.25844
|
|
8325.0000 -79.58774 -73.84994 5.73780 2.67114 -74.66910 1150.49819
|
|
8330.0000 -77.76090 -71.16153 6.59937 2.75409 -73.78159 1248.80052
|
|
8335.0000 -79.41437 -72.71701 6.69736 2.87857 -72.44971 1316.40374
|
|
8340.0000 -80.72109 -74.47478 6.24631 2.67947 -74.58000 1188.63622
|
|
8345.0000 -79.96551 -74.50823 5.45729 2.76507 -73.66408 1250.14325
|
|
8350.0000 -80.48071 -74.43124 6.04947 2.78669 -73.43272 1252.91920
|
|
8355.0000 -81.09568 -76.57186 4.52382 2.60670 -75.35869 1150.52530
|
|
8360.0000 -79.33208 -75.58966 3.74241 2.52057 -76.28021 1033.44384
|
|
8365.0000 -80.37182 -75.14231 5.22950 2.56117 -75.84576 1043.89436
|
|
8370.0000 -78.34893 -72.94156 5.40737 2.78699 -73.42954 1218.96715
|
|
8375.0000 -79.58924 -75.03063 4.55861 2.64372 -74.96254 1096.59119
|
|
8380.0000 -79.58901 -74.75270 4.83631 2.65760 -74.81397 1104.96560
|
|
8385.0000 -77.45027 -72.59472 4.85555 2.70881 -74.26612 1147.02809
|
|
8390.0000 -78.89236 -72.56594 6.32642 2.87194 -72.52065 1409.67776
|
|
8395.0000 -78.09024 -73.10686 4.98338 2.84522 -72.80655 1243.35676
|
|
8400.0000 -80.30264 -74.73556 5.56708 2.75720 -73.74826 1214.08014
|
|
8405.0000 -78.42233 -72.02400 6.39833 2.76815 -73.63110 1250.62318
|
|
8410.0000 -78.48173 -72.87658 5.60515 2.86197 -72.62729 1326.94793
|
|
8415.0000 -80.15232 -74.23648 5.91583 2.81252 -73.15635 1270.62227
|
|
8420.0000 -79.64267 -74.30397 5.33870 2.71289 -74.22239 1195.52554
|
|
8425.0000 -80.31295 -73.81901 6.49394 2.71553 -74.19421 1181.74032
|
|
8430.0000 -80.04564 -74.76574 5.27989 2.66638 -74.72006 1135.56826
|
|
8435.0000 -78.51777 -73.00398 5.51379 2.76567 -73.65771 1185.29773
|
|
8440.0000 -80.03130 -72.95599 7.07532 2.87063 -72.53462 1332.59152
|
|
8445.0000 -77.93233 -71.78615 6.14617 2.89055 -72.32143 1340.16341
|
|
8450.0000 -79.67935 -74.04537 5.63398 2.82456 -73.02755 1240.88270
|
|
8455.0000 -78.39988 -74.04503 4.35485 2.68363 -74.53547 1148.26402
|
|
8460.0000 -80.60815 -74.58878 6.01936 2.65971 -74.79143 1158.81829
|
|
8465.0000 -79.97165 -75.13312 4.83853 2.69532 -74.41044 1200.14380
|
|
8470.0000 -81.23415 -75.76799 5.46616 2.58177 -75.62537 1098.16959
|
|
8475.0000 -79.87809 -75.28892 4.58917 2.53697 -76.10477 1035.59384
|
|
8480.0000 -81.21537 -75.86309 5.35228 2.61875 -75.22965 1127.91567
|
|
8485.0000 -78.84453 -73.96986 4.87468 2.66448 -74.74041 1100.90609
|
|
8490.0000 -80.11322 -74.47082 5.64240 2.73429 -73.99341 1207.40032
|
|
8495.0000 -78.32409 -73.15866 5.16543 2.72519 -74.09079 1214.06797
|
|
8500.0000 -78.50457 -72.33637 6.16820 2.79070 -73.38991 1241.89975
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 5 [min], 50.9384343 [s].
|
|
main_MD> Deallocating global variables
|