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_28.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 = 28 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: 28 2800
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main_MD> Size of nv and nvoiz: 28 2800
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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 = 28
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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> -2.4264767390845470E-002 -0.16065799969060635 -0.11181623973981251 initial drift of cluster / NP1 for coalescence
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init> 0.33755600760539550 0.39166061496196952 0.34886609355988402 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9474241988141118E-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) 4.03097 -1.03275 -2.46915
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force_rgl> df(natom) 0.62594 0.58362 1.78074
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preparo> THERMALIZATION PROCESS AT 330.26327479558603
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -67.123036992823316 0.70756071111226515 -67.830597703935581 3.7818214879947314E-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= 354.00000000000000
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main_MD> interactions number 1 at Temperature= 354.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.49194 1.73463 1.77716
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force_rgl> df(natom) -2.13228 -2.50489 -3.27213
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5.0000 -68.11128 -66.68753 1.42375 1.69897 -66.93400 321.08701
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10.0000 -67.86787 -65.90708 1.96079 1.75640 -66.40449 383.33094
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15.0000 -67.95058 -66.71932 1.23126 1.75273 -66.43828 371.23996
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20.0000 -67.64023 -66.62604 1.01419 1.72671 -66.67826 345.89115
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25.0000 -67.95381 -66.56010 1.39370 1.70973 -66.83482 316.99426
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30.0000 -68.06322 -66.79545 1.26777 1.72957 -66.65184 339.91899
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35.0000 -67.85135 -66.72039 1.13096 1.72458 -66.69791 357.78809
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40.0000 -68.09730 -66.94613 1.15117 1.68993 -67.01740 303.05860
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45.0000 -67.92543 -66.77269 1.15275 1.72038 -66.73661 353.33641
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50.0000 -68.23282 -66.84199 1.39083 1.69484 -66.97212 323.74331
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55.0000 -67.81024 -66.67524 1.13500 1.71949 -66.74476 357.52436
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60.0000 -67.93123 -66.77547 1.15576 1.72685 -66.67696 354.81567
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65.0000 -68.03495 -66.76953 1.26542 1.71623 -66.77484 315.66920
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70.0000 -68.09323 -66.83696 1.25627 1.71845 -66.75436 340.86172
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75.0000 -67.97250 -66.77854 1.19396 1.71991 -66.74096 341.98923
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80.0000 -67.73713 -66.73828 0.99885 1.71293 -66.80528 328.53649
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85.0000 -67.94584 -66.86122 1.08462 1.71063 -66.82652 315.11663
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90.0000 -67.60381 -66.41196 1.19186 1.73677 -66.58548 346.60392
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95.0000 -68.09179 -66.80213 1.28966 1.70596 -66.86960 313.07758
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100.0000 -67.96309 -66.67127 1.29183 1.73430 -66.60820 369.46169
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105.0000 -67.86312 -66.37238 1.49074 1.73196 -66.62978 380.09370
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110.0000 -68.34189 -67.01923 1.32266 1.74799 -66.48201 393.75420
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115.0000 -68.58691 -67.57789 1.00901 1.64327 -67.44762 272.96759
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120.0000 -68.04299 -66.73213 1.31086 1.65526 -67.33708 278.81795
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125.0000 -67.52393 -66.51499 1.00894 1.73397 -66.61132 368.81723
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130.0000 -67.63838 -66.23526 1.40313 1.73803 -66.57384 368.33242
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135.0000 -67.33271 -65.90260 1.43011 1.78341 -66.15544 415.99049
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140.0000 -67.69973 -66.64138 1.05836 1.76951 -66.28356 385.14688
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145.0000 -67.69295 -66.52317 1.16978 1.74318 -66.52632 342.82647
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150.0000 -67.77973 -66.60964 1.17009 1.72426 -66.70077 324.25518
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155.0000 -67.36338 -66.12379 1.23959 1.75557 -66.41213 375.36490
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160.0000 -67.98790 -67.07341 0.91448 1.72565 -66.68799 355.69756
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165.0000 -68.24881 -66.83854 1.41026 1.68476 -67.06500 304.45709
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170.0000 -68.03348 -66.94566 1.08782 1.70644 -66.86512 329.03102
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175.0000 -68.18634 -66.90507 1.28127 1.72097 -66.73113 337.35576
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180.0000 -68.14968 -66.49437 1.65531 1.74252 -66.53244 374.59897
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185.0000 -67.91734 -66.40604 1.51131 1.74449 -66.51424 387.85068
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190.0000 -67.86799 -66.67532 1.19267 1.73993 -66.55629 370.82382
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195.0000 -68.10342 -67.00920 1.09422 1.69245 -66.99415 328.88801
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200.0000 -67.98765 -66.81721 1.17044 1.72140 -66.72723 349.10175
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205.0000 -67.99624 -66.87166 1.12458 1.73265 -66.62344 361.90135
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210.0000 -68.14264 -67.15172 0.99092 1.68397 -67.07237 299.72654
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215.0000 -68.09725 -67.15478 0.94247 1.68648 -67.04920 289.34318
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220.0000 -67.70220 -66.34710 1.35510 1.72734 -66.67242 345.51263
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225.0000 -67.86637 -66.34518 1.52119 1.74770 -66.48473 381.19498
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230.0000 -68.07262 -66.52256 1.55006 1.75582 -66.40985 396.07939
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235.0000 -68.13082 -66.82762 1.30321 1.73258 -66.62407 380.80408
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240.0000 -68.03048 -67.13701 0.89347 1.69600 -66.96139 334.33410
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245.0000 -68.03899 -66.84730 1.19170 1.68004 -67.10858 307.65756
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250.0000 -68.31286 -67.41446 0.89840 1.66895 -67.21087 299.93300
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MELTING PROCESS: loop number 2 T-loop= 379.00000000000000
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main_MD> interactions number 2 at Temperature= 379.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.41783 1.32517 -1.14223
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force_rgl> df(natom) -1.39903 -0.67617 0.67852
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255.0000 -68.22741 -66.85250 1.37491 1.67445 -67.16009 311.10948
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260.0000 -68.28399 -66.69791 1.58608 1.70668 -66.86296 344.69396
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265.0000 -68.21106 -66.93240 1.27866 1.70823 -66.84860 348.35490
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270.0000 -67.99790 -66.69836 1.29954 1.72206 -66.72107 353.32404
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275.0000 -68.29553 -67.06558 1.22995 1.71160 -66.81753 347.03662
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280.0000 -67.81016 -66.58768 1.22248 1.72225 -66.71934 362.22791
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285.0000 -68.29524 -67.19251 1.10272 1.73061 -66.64231 367.01231
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290.0000 -68.13633 -66.65546 1.48086 1.69428 -66.97723 327.82986
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295.0000 -68.17628 -66.89530 1.28098 1.73273 -66.62273 355.52493
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300.0000 -67.91241 -66.36819 1.54422 1.72879 -66.65905 357.87058
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305.0000 -68.13882 -66.52160 1.61722 1.73165 -66.63266 367.98842
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310.0000 -67.86983 -65.82834 2.04149 1.75526 -66.41493 400.04755
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315.0000 -68.09009 -66.64813 1.44196 1.75841 -66.38596 384.46845
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320.0000 -67.64810 -66.63453 1.01356 1.74359 -66.52258 360.29324
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325.0000 -67.82066 -66.40440 1.41626 1.75407 -66.42593 385.61658
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330.0000 -67.99694 -66.58864 1.40830 1.74314 -66.52669 373.06039
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335.0000 -67.36952 -66.12658 1.24293 1.75679 -66.40090 364.27570
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340.0000 -67.72090 -65.92593 1.79497 1.78720 -66.12049 421.94457
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345.0000 -67.54677 -66.04676 1.50001 1.79120 -66.08360 435.35696
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350.0000 -67.80643 -66.62457 1.18186 1.79063 -66.08887 421.25387
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355.0000 -68.23831 -66.94577 1.29253 1.71682 -66.76943 352.84889
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360.0000 -68.20123 -66.87255 1.32868 1.69682 -66.95382 338.63803
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365.0000 -67.96244 -66.47646 1.48598 1.71129 -66.82039 346.97571
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370.0000 -67.98376 -66.51665 1.46712 1.73184 -66.63090 365.54160
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375.0000 -67.50781 -66.03813 1.46968 1.79283 -66.06855 434.26381
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380.0000 -67.83612 -66.48396 1.35216 1.77985 -66.18819 429.07786
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385.0000 -67.96130 -66.15293 1.80837 1.75733 -66.39590 383.13097
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390.0000 -67.57223 -66.13051 1.44172 1.77435 -66.23890 419.23831
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395.0000 -67.30734 -65.89224 1.41511 1.76102 -66.36182 395.72666
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400.0000 -67.72622 -65.87674 1.84948 1.81735 -65.84249 453.49009
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405.0000 -68.03932 -66.33067 1.70865 1.79779 -66.02278 426.89223
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410.0000 -67.83808 -66.58816 1.24992 1.77210 -66.25973 406.52531
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415.0000 -68.23283 -66.79045 1.44238 1.74869 -66.47557 378.37083
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420.0000 -67.54397 -66.01077 1.53321 1.73713 -66.58216 361.28773
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425.0000 -68.05980 -66.62235 1.43744 1.75601 -66.40806 383.21334
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430.0000 -67.93820 -66.37571 1.56248 1.73321 -66.61827 360.44858
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435.0000 -67.68253 -66.37985 1.30268 1.77313 -66.25021 402.42686
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440.0000 -67.82209 -66.55452 1.26757 1.74940 -66.46900 381.54602
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445.0000 -67.83830 -66.48240 1.35589 1.74517 -66.50799 358.33697
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450.0000 -67.14548 -65.90586 1.23962 1.79977 -66.00458 393.94509
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455.0000 -67.87322 -66.54417 1.32904 1.77770 -66.20807 395.00114
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460.0000 -67.99235 -66.48128 1.51107 1.74699 -66.49124 357.88194
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465.0000 -67.64573 -66.29218 1.35354 1.75008 -66.46278 365.89821
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470.0000 -67.89929 -66.10529 1.79401 1.77473 -66.23547 424.34678
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475.0000 -67.42621 -66.26100 1.16522 1.74866 -66.47585 368.55958
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480.0000 -67.88567 -66.35322 1.53245 1.76218 -66.35120 399.17546
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485.0000 -68.23004 -66.86120 1.36883 1.73058 -66.64255 371.19877
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490.0000 -67.94850 -66.56772 1.38078 1.72470 -66.69680 371.40763
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495.0000 -68.30535 -67.04725 1.25810 1.71398 -66.79558 337.45502
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500.0000 -68.23849 -66.67857 1.55992 1.70938 -66.83799 351.94587
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MELTING PROCESS: loop number 3 T-loop= 404.00000000000000
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main_MD> interactions number 3 at Temperature= 404.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.40882 -2.82190 -0.89375
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force_rgl> df(natom) 0.89570 -0.57933 2.40160
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505.0000 -67.36486 -66.02109 1.34376 1.75638 -66.40468 395.23583
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510.0000 -67.40375 -65.44041 1.96334 1.83310 -65.69725 464.60587
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515.0000 -67.54102 -65.81154 1.72948 1.82958 -65.72969 456.61099
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520.0000 -67.80390 -66.19877 1.60513 1.78564 -66.13481 428.81178
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525.0000 -67.47889 -65.99595 1.48294 1.79888 -66.01273 447.21314
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530.0000 -67.51332 -65.72186 1.79145 1.82028 -65.81539 472.14041
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535.0000 -68.07047 -65.79913 2.27135 1.83239 -65.70375 469.63378
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|
540.0000 -67.71025 -66.29371 1.41654 1.78554 -66.13579 431.39725
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|
545.0000 -67.51711 -66.22310 1.29401 1.78835 -66.10985 413.16666
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550.0000 -67.49670 -65.76463 1.73207 1.77215 -66.25924 383.18149
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|
555.0000 -67.45335 -66.01344 1.43991 1.80600 -65.94708 441.61154
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|
560.0000 -67.99566 -66.42441 1.57124 1.78747 -66.11792 433.54171
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565.0000 -67.86209 -66.43364 1.42845 1.74176 -66.53947 398.24711
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|
570.0000 -67.91153 -66.41513 1.49639 1.76045 -66.36714 404.35731
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|
575.0000 -68.23108 -67.10297 1.12812 1.72731 -66.67273 375.86143
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|
580.0000 -68.22181 -66.49355 1.72827 1.70762 -66.85422 351.69229
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|
585.0000 -67.48952 -65.79960 1.68993 1.74249 -66.53269 386.39754
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|
590.0000 -67.64269 -66.54519 1.09749 1.80533 -65.95328 439.64860
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|
595.0000 -67.63415 -66.20752 1.42664 1.74922 -66.47066 372.02826
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|
600.0000 -67.62633 -66.25874 1.36758 1.76400 -66.33434 378.80393
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|
605.0000 -67.97723 -66.86545 1.11178 1.72866 -66.66025 351.56312
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|
610.0000 -67.64824 -65.83582 1.81242 1.74478 -66.51164 367.85572
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|
615.0000 -67.60195 -66.12912 1.47283 1.80702 -65.93774 411.12152
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|
620.0000 -67.02740 -66.03790 0.98950 1.79347 -66.06262 380.44500
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|
625.0000 -67.46417 -66.14963 1.31454 1.79132 -66.08251 401.61511
|
|
630.0000 -67.71623 -65.92601 1.79022 1.78427 -66.14747 388.63401
|
|
635.0000 -67.38969 -65.67859 1.71110 1.78815 -66.11169 387.44083
|
|
640.0000 -67.65089 -66.05427 1.59661 1.81759 -65.84023 440.50426
|
|
645.0000 -67.50366 -66.23296 1.27070 1.77204 -66.26027 368.37570
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|
650.0000 -67.65949 -66.24415 1.41534 1.78854 -66.10812 395.19325
|
|
655.0000 -67.14113 -65.70697 1.43416 1.78000 -66.18682 396.39783
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|
660.0000 -67.35596 -65.98915 1.36681 1.84160 -65.61888 477.45225
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|
665.0000 -67.34801 -66.29612 1.05190 1.77893 -66.19669 396.87930
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|
670.0000 -67.61596 -66.10983 1.50613 1.76646 -66.31170 377.16079
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|
675.0000 -67.42137 -66.07724 1.34413 1.78778 -66.11508 428.96618
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|
680.0000 -67.64648 -66.28047 1.36601 1.78220 -66.16657 404.97866
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|
685.0000 -67.91752 -66.68131 1.23621 1.76150 -66.35747 375.80304
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|
690.0000 -67.68693 -65.94879 1.73814 1.76406 -66.33380 390.76110
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|
695.0000 -67.35474 -65.59070 1.76404 1.83479 -65.68165 472.25086
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|
700.0000 -67.50451 -66.23076 1.27374 1.82250 -65.79498 445.43827
|
|
705.0000 -67.71340 -66.24426 1.46914 1.77546 -66.22867 393.29126
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|
710.0000 -67.81152 -66.36604 1.44548 1.74190 -66.53820 370.83791
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|
715.0000 -67.76704 -66.48188 1.28516 1.75098 -66.45446 377.46566
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|
720.0000 -67.73631 -66.15294 1.58337 1.75651 -66.40344 389.41446
|
|
725.0000 -67.73125 -66.29783 1.43342 1.76943 -66.28428 426.63335
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|
730.0000 -68.02200 -66.40384 1.61816 1.75066 -66.45736 400.43025
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|
735.0000 -67.95643 -66.88733 1.06910 1.72475 -66.69632 369.55594
|
|
740.0000 -67.79102 -66.42859 1.36243 1.72391 -66.70401 369.71379
|
|
745.0000 -68.02777 -66.83538 1.19239 1.72101 -66.73075 369.40514
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|
750.0000 -67.47429 -66.23700 1.23729 1.74883 -66.47428 390.89669
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MELTING PROCESS: loop number 4 T-loop= 429.00000000000000
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main_MD> interactions number 4 at Temperature= 429.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.62627 -1.11265 0.51445
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|
force_rgl> df(natom) 0.76583 -0.43809 -1.29786
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|
755.0000 -67.49557 -66.10463 1.39095 1.78569 -66.13441 426.19672
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|
760.0000 -67.17000 -65.89325 1.27675 1.79400 -66.05774 420.30008
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|
765.0000 -68.07678 -66.42820 1.64858 1.77214 -66.25934 413.25131
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|
770.0000 -67.78278 -66.25718 1.52559 1.74758 -66.48575 382.95927
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|
775.0000 -67.51465 -65.92350 1.59114 1.80637 -65.94371 461.68801
|
|
780.0000 -67.79348 -66.61024 1.18325 1.77859 -66.19985 428.54196
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|
785.0000 -67.71273 -66.27115 1.44158 1.79111 -66.08443 441.74385
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|
790.0000 -68.29831 -66.54269 1.75562 1.76069 -66.36488 404.15825
|
|
795.0000 -68.24156 -66.73558 1.50598 1.74132 -66.54348 388.96770
|
|
800.0000 -67.84924 -66.78004 1.06920 1.72090 -66.73177 356.08352
|
|
805.0000 -68.09949 -66.77651 1.32297 1.75059 -66.45805 396.14106
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|
810.0000 -67.37418 -65.47052 1.90366 1.78589 -66.13249 423.81712
|
|
815.0000 -67.71803 -66.21336 1.50467 1.83352 -65.69336 486.26766
|
|
820.0000 -67.72616 -66.29115 1.43501 1.76763 -66.30087 389.55596
|
|
825.0000 -67.84618 -65.98717 1.85901 1.75132 -66.45134 374.24555
|
|
830.0000 -67.68564 -66.05787 1.62777 1.80563 -65.95054 454.05049
|
|
835.0000 -67.59591 -65.89232 1.70359 1.81006 -65.90963 434.27870
|
|
840.0000 -68.10337 -66.63597 1.46739 1.79078 -66.08744 416.61767
|
|
845.0000 -67.88169 -66.28948 1.59221 1.73527 -66.59930 354.10301
|
|
850.0000 -67.40202 -65.65712 1.74490 1.82991 -65.72662 461.68279
|
|
855.0000 -67.42032 -65.54611 1.87421 1.82900 -65.73506 464.04151
|
|
860.0000 -67.18395 -65.43795 1.74600 1.83149 -65.71209 430.51105
|
|
865.0000 -67.60931 -65.64947 1.95984 1.85824 -65.46543 487.60319
|
|
870.0000 -67.92642 -66.67722 1.24920 1.76551 -66.32043 392.68100
|
|
875.0000 -67.61777 -66.08812 1.52965 1.76736 -66.30339 384.88183
|
|
880.0000 -68.00103 -66.23725 1.76378 1.78013 -66.18560 408.60097
|
|
885.0000 -67.62944 -66.06445 1.56499 1.76447 -66.33001 385.88875
|
|
890.0000 -67.81413 -66.19006 1.62407 1.80122 -65.99119 433.54622
|
|
895.0000 -67.56129 -65.63997 1.92132 1.79395 -66.05820 419.38978
|
|
900.0000 -67.99656 -66.31927 1.67729 1.82546 -65.76764 462.83902
|
|
905.0000 -67.30095 -66.01423 1.28672 1.80505 -65.95585 429.08769
|
|
910.0000 -66.87630 -65.28080 1.59550 1.84472 -65.59011 478.43170
|
|
915.0000 -66.72360 -65.23204 1.49156 1.88664 -65.20353 536.18891
|
|
920.0000 -67.21979 -65.69410 1.52569 1.84576 -65.58044 455.30639
|
|
925.0000 -67.34355 -65.50299 1.84057 1.84394 -65.59728 478.67241
|
|
930.0000 -67.23690 -65.47650 1.76040 1.87084 -65.34924 494.37611
|
|
935.0000 -67.73959 -65.71213 2.02746 1.82453 -65.77624 452.74143
|
|
940.0000 -67.59978 -65.73698 1.86280 1.80106 -65.99262 438.61540
|
|
945.0000 -67.85951 -66.55797 1.30154 1.78204 -66.16807 402.91743
|
|
950.0000 -67.57074 -65.83348 1.73726 1.77595 -66.22415 398.24522
|
|
955.0000 -67.65954 -66.33343 1.32611 1.80626 -65.94468 439.60270
|
|
960.0000 -67.48791 -65.71028 1.77763 1.83340 -65.69446 454.19288
|
|
965.0000 -67.50547 -65.52246 1.98301 1.81836 -65.83318 437.54924
|
|
970.0000 -67.01063 -65.14587 1.86477 1.86488 -65.40414 485.48247
|
|
975.0000 -67.36158 -65.58070 1.78089 1.87045 -65.35278 487.09643
|
|
980.0000 -67.27338 -65.66964 1.60374 1.82224 -65.79737 443.97662
|
|
985.0000 -66.99769 -65.24490 1.75279 1.88849 -65.18646 521.27868
|
|
990.0000 -67.67369 -65.79615 1.87754 1.83389 -65.68995 463.13519
|
|
995.0000 -67.25979 -65.73769 1.52210 1.79881 -66.01343 433.40506
|
|
1000.0000 -67.29902 -65.36309 1.93593 1.84346 -65.60167 492.82508
|
|
MELTING PROCESS: loop number 5 T-loop= 454.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 454.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.68275 0.47759 4.13138
|
|
force_rgl> df(natom) -1.25638 1.02883 -1.09539
|
|
1005.0000 -67.75036 -65.89113 1.85923 1.84037 -65.63019 483.21334
|
|
1010.0000 -66.97251 -65.14212 1.83039 1.84473 -65.58994 463.40647
|
|
1015.0000 -67.24582 -65.13399 2.11182 1.89583 -65.11878 504.00216
|
|
1020.0000 -67.37885 -65.53309 1.84577 1.84062 -65.62792 474.96006
|
|
1025.0000 -67.37577 -65.69412 1.68164 1.84092 -65.62511 505.65718
|
|
1030.0000 -67.24024 -65.29680 1.94344 1.85346 -65.50950 495.36800
|
|
1035.0000 -67.62522 -65.88748 1.73773 1.84633 -65.57523 487.54271
|
|
1040.0000 -67.13044 -65.48686 1.64357 1.84429 -65.59405 487.04727
|
|
1045.0000 -67.05691 -65.24739 1.80952 1.88034 -65.26158 511.98728
|
|
1050.0000 -67.46219 -65.89899 1.56320 1.86432 -65.40934 483.04530
|
|
1055.0000 -66.93259 -65.63836 1.29423 1.81616 -65.85342 440.80238
|
|
1060.0000 -67.58068 -65.84845 1.73224 1.82956 -65.72989 458.24777
|
|
1065.0000 -67.24231 -65.67850 1.56381 1.82258 -65.79423 415.28871
|
|
1070.0000 -67.09655 -65.23738 1.85917 1.86358 -65.41612 466.46807
|
|
1075.0000 -67.42746 -65.77941 1.64805 1.83249 -65.70281 464.17028
|
|
1080.0000 -67.45960 -65.68821 1.77139 1.85385 -65.50589 488.78103
|
|
1085.0000 -67.45566 -66.02429 1.43137 1.82802 -65.74410 437.91841
|
|
1090.0000 -67.52528 -65.91561 1.60966 1.80710 -65.93698 421.86740
|
|
1095.0000 -67.54381 -66.18620 1.35761 1.80678 -65.93992 417.66556
|
|
1100.0000 -67.46979 -65.77563 1.69416 1.81577 -65.85699 441.33751
|
|
1105.0000 -67.43102 -66.10724 1.32378 1.80382 -65.96721 417.30268
|
|
1110.0000 -66.82571 -64.92422 1.90149 1.85519 -65.49354 468.52802
|
|
1115.0000 -67.18700 -65.32782 1.85918 1.87619 -65.29991 479.19375
|
|
1120.0000 -67.66021 -66.07028 1.58994 1.86205 -65.43032 461.53632
|
|
1125.0000 -67.61170 -66.25928 1.35242 1.80862 -65.92293 420.78375
|
|
1130.0000 -67.78402 -66.15144 1.63258 1.76652 -66.31118 410.06140
|
|
1135.0000 -67.31654 -65.29456 2.02198 1.84585 -65.57969 501.32763
|
|
1140.0000 -67.31196 -65.66152 1.65043 1.87384 -65.32157 531.06771
|
|
1145.0000 -67.18249 -65.86656 1.31593 1.82539 -65.76833 469.64904
|
|
1150.0000 -67.79817 -66.05876 1.73942 1.80947 -65.91509 448.76830
|
|
1155.0000 -67.22092 -65.86150 1.35943 1.79543 -66.04461 406.82491
|
|
1160.0000 -67.71311 -66.32462 1.38850 1.81356 -65.87741 426.49178
|
|
1165.0000 -67.48296 -65.74689 1.73607 1.81500 -65.86410 448.70798
|
|
1170.0000 -67.85641 -66.08524 1.77117 1.81463 -65.86749 443.01242
|
|
1175.0000 -66.96470 -64.85098 2.11372 1.83031 -65.72293 452.93237
|
|
1180.0000 -67.17780 -65.26522 1.91258 1.90799 -65.00671 540.42423
|
|
1185.0000 -67.34408 -65.86826 1.47582 1.85506 -65.49474 459.49829
|
|
1190.0000 -67.02482 -65.45390 1.57092 1.85066 -65.53530 465.10848
|
|
1195.0000 -67.72585 -65.64238 2.08347 1.83402 -65.68869 470.07293
|
|
1200.0000 -67.71788 -66.23648 1.48140 1.79639 -66.03574 444.92365
|
|
1205.0000 -67.80860 -66.13473 1.67387 1.78496 -66.14111 429.80039
|
|
1210.0000 -67.67055 -65.70499 1.96556 1.80444 -65.96144 457.55172
|
|
1215.0000 -67.21619 -65.63538 1.58081 1.80942 -65.91554 447.70147
|
|
1220.0000 -67.03362 -65.23094 1.80268 1.86582 -65.39551 480.88597
|
|
1225.0000 -67.84315 -66.02342 1.81973 1.83065 -65.71982 447.26060
|
|
1230.0000 -67.71573 -66.36857 1.34716 1.78097 -66.17794 407.07234
|
|
1235.0000 -67.22893 -65.70254 1.52639 1.79846 -66.01659 435.23997
|
|
1240.0000 -67.54510 -65.98601 1.55908 1.81490 -65.86503 424.98752
|
|
1245.0000 -67.30903 -65.32910 1.97993 1.85494 -65.49587 494.85894
|
|
1250.0000 -67.05594 -65.67142 1.38452 1.86717 -65.38302 469.79575
|
|
MELTING PROCESS: loop number 6 T-loop= 479.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 479.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.98039 1.13823 3.22176
|
|
force_rgl> df(natom) -3.68217 -0.64753 0.62147
|
|
1255.0000 -67.44135 -65.65354 1.78781 1.85646 -65.48186 483.83526
|
|
1260.0000 -66.72003 -65.02114 1.69888 1.87876 -65.27615 521.45811
|
|
1265.0000 -66.74736 -65.13902 1.60835 1.88924 -65.17959 487.76279
|
|
1270.0000 -67.81481 -66.14653 1.66828 1.84437 -65.59334 471.50364
|
|
1275.0000 -67.83949 -66.53692 1.30257 1.75717 -66.39736 395.15820
|
|
1280.0000 -67.45809 -66.02099 1.43710 1.76125 -66.35972 392.41731
|
|
1285.0000 -67.12174 -65.46529 1.65644 1.85272 -65.51627 434.50924
|
|
1290.0000 -67.58801 -65.68578 1.90223 1.84660 -65.57273 479.75091
|
|
1295.0000 -66.86912 -64.73691 2.13221 1.91051 -64.98342 556.05702
|
|
1300.0000 -66.82897 -65.07625 1.75272 1.92196 -64.87782 577.65424
|
|
1305.0000 -67.54642 -65.54214 2.00428 1.87702 -65.29225 519.87322
|
|
1310.0000 -66.58625 -64.65310 1.93315 1.89548 -65.12200 537.91445
|
|
1315.0000 -66.66772 -65.15432 1.51340 1.90023 -65.07826 513.66144
|
|
1320.0000 -67.69068 -66.06749 1.62318 1.84439 -65.59309 486.48063
|
|
1325.0000 -67.85927 -66.63979 1.21948 1.75923 -66.37833 386.74142
|
|
1330.0000 -67.63239 -65.77315 1.85924 1.77542 -66.22903 413.37360
|
|
1335.0000 -66.91637 -64.90977 2.00660 1.81068 -65.90393 439.85252
|
|
1340.0000 -67.04443 -65.55775 1.48669 1.89149 -65.15884 525.30323
|
|
1345.0000 -67.67578 -65.73481 1.94097 1.84327 -65.60348 474.06751
|
|
1350.0000 -67.47337 -65.73796 1.73541 1.83024 -65.72357 465.88204
|
|
1355.0000 -67.15790 -65.55046 1.60743 1.82492 -65.77265 454.01738
|
|
1360.0000 -67.63516 -66.03282 1.60234 1.84022 -65.63156 478.83927
|
|
1365.0000 -67.05040 -65.06939 1.98101 1.83928 -65.64024 477.06916
|
|
1370.0000 -67.52355 -65.26594 2.25761 1.88218 -65.24469 507.64446
|
|
1375.0000 -67.17044 -65.34279 1.82765 1.85770 -65.47043 502.92985
|
|
1380.0000 -66.81647 -64.98876 1.82771 1.89138 -65.15979 535.42563
|
|
1385.0000 -67.28068 -65.17353 2.10715 1.91170 -64.97246 544.13350
|
|
1390.0000 -67.70253 -65.54552 2.15702 1.86758 -65.37927 510.74197
|
|
1395.0000 -67.37128 -65.95824 1.41304 1.81683 -65.84724 452.87547
|
|
1400.0000 -67.14891 -65.55640 1.59251 1.83826 -65.64966 491.76936
|
|
1405.0000 -66.65591 -65.18745 1.46846 1.86061 -65.44354 495.11252
|
|
1410.0000 -67.34076 -65.91074 1.43002 1.85306 -65.51314 491.15855
|
|
1415.0000 -67.72630 -66.39534 1.33097 1.80157 -65.98794 435.61081
|
|
1420.0000 -67.53978 -66.32623 1.21355 1.78446 -66.14575 403.25544
|
|
1425.0000 -67.52458 -66.28217 1.24240 1.76487 -66.32636 389.16943
|
|
1430.0000 -67.04194 -65.29159 1.75035 1.80862 -65.92292 429.87418
|
|
1435.0000 -67.58049 -66.18600 1.39449 1.84578 -65.58030 484.47861
|
|
1440.0000 -67.56845 -65.76617 1.80228 1.82415 -65.77973 471.05982
|
|
1445.0000 -67.21434 -65.21372 2.00062 1.84581 -65.58000 483.86912
|
|
1450.0000 -67.21746 -65.09324 2.12421 1.86723 -65.38251 508.01118
|
|
1455.0000 -67.36519 -65.61282 1.75237 1.86153 -65.43506 492.79748
|
|
1460.0000 -67.57696 -66.15196 1.42500 1.80014 -66.00116 440.25626
|
|
1465.0000 -67.36835 -66.13305 1.23530 1.79430 -66.05500 406.86974
|
|
1470.0000 -67.22722 -65.95766 1.26956 1.76956 -66.28316 377.72072
|
|
1475.0000 -67.38744 -65.57736 1.81008 1.84764 -65.56315 474.67472
|
|
1480.0000 -67.03671 -65.34640 1.69031 1.89482 -65.12808 519.08998
|
|
1485.0000 -67.00926 -65.01358 1.99568 1.90064 -65.07445 518.17868
|
|
1490.0000 -67.07215 -65.17371 1.89844 1.90051 -65.07563 530.23374
|
|
1495.0000 -67.17580 -65.42891 1.74690 1.87195 -65.33897 497.82754
|
|
1500.0000 -67.38466 -65.87509 1.50957 1.85547 -65.49094 495.00577
|
|
MELTING PROCESS: loop number 7 T-loop= 504.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 504.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.62329 -1.89592 -0.15632
|
|
force_rgl> df(natom) -0.08113 0.57231 1.47251
|
|
1505.0000 -67.72194 -66.04016 1.68179 1.80237 -65.98059 452.90827
|
|
1510.0000 -67.35488 -65.80024 1.55464 1.81249 -65.88726 445.28080
|
|
1515.0000 -66.69914 -65.12114 1.57800 1.84893 -65.55128 521.69146
|
|
1520.0000 -67.29008 -65.46037 1.82971 1.87224 -65.33627 532.36396
|
|
1525.0000 -67.03741 -65.33350 1.70391 1.84793 -65.56050 500.42674
|
|
1530.0000 -66.76872 -65.17849 1.59023 1.90949 -64.99285 556.43885
|
|
1535.0000 -67.80827 -65.99811 1.81015 1.87908 -65.27322 520.15334
|
|
1540.0000 -66.74472 -64.81920 1.92552 1.88341 -65.23335 517.20451
|
|
1545.0000 -67.20791 -65.31649 1.89143 1.87869 -65.27688 502.57002
|
|
1550.0000 -67.54461 -65.71461 1.83000 1.85668 -65.47977 481.50870
|
|
1555.0000 -66.53576 -64.91957 1.61618 1.88117 -65.25393 469.36647
|
|
1560.0000 -67.14067 -64.98982 2.15084 1.90437 -65.04009 519.57254
|
|
1565.0000 -67.15906 -64.96991 2.18915 1.89848 -65.09439 531.89837
|
|
1570.0000 -66.59487 -64.51729 2.07758 1.91873 -64.90760 565.32991
|
|
1575.0000 -66.68637 -64.54322 2.14315 1.94974 -64.62169 573.25138
|
|
1580.0000 -67.23905 -65.16117 2.07788 1.92416 -64.85758 584.83605
|
|
1585.0000 -67.56481 -65.91947 1.64533 1.85085 -65.53352 483.11851
|
|
1590.0000 -66.93348 -64.65819 2.27529 1.87108 -65.34704 491.11521
|
|
1595.0000 -67.32101 -65.10927 2.21174 1.92300 -64.86827 543.63654
|
|
1600.0000 -66.97581 -64.66522 2.31059 1.91112 -64.97778 562.00886
|
|
1605.0000 -66.92605 -64.54875 2.37730 1.91506 -64.94152 557.25926
|
|
1610.0000 -67.27494 -64.86854 2.40640 1.89829 -65.09615 552.46705
|
|
1615.0000 -67.76248 -65.39760 2.36488 1.90319 -65.05096 521.67990
|
|
1620.0000 -67.12085 -64.87587 2.24497 1.90217 -65.06031 546.32468
|
|
1625.0000 -67.11667 -65.48201 1.63466 1.85460 -65.49900 471.10228
|
|
1630.0000 -67.05035 -65.37796 1.67239 1.84791 -65.56068 486.24364
|
|
1635.0000 -67.38794 -65.27367 2.11426 1.85889 -65.45939 496.75246
|
|
1640.0000 -67.15458 -65.67994 1.47464 1.84585 -65.57962 486.75657
|
|
1645.0000 -67.42862 -65.82476 1.60386 1.80710 -65.93694 451.70456
|
|
1650.0000 -67.29064 -65.56573 1.72491 1.82485 -65.77332 450.33727
|
|
1655.0000 -67.30289 -65.31156 1.99133 1.85390 -65.50540 484.95772
|
|
1660.0000 -67.43890 -65.88843 1.55047 1.83602 -65.67030 484.70177
|
|
1665.0000 -67.00322 -65.03931 1.96391 1.85723 -65.47474 506.24413
|
|
1670.0000 -67.10400 -65.25033 1.85367 1.87981 -65.26649 507.60283
|
|
1675.0000 -67.47800 -65.57925 1.89876 1.88192 -65.24705 542.01454
|
|
1680.0000 -67.16104 -65.60453 1.55651 1.82747 -65.74911 484.71920
|
|
1685.0000 -67.20281 -65.56162 1.64119 1.84618 -65.57660 486.85020
|
|
1690.0000 -67.09204 -64.94039 2.15166 1.91422 -64.94926 556.19068
|
|
1695.0000 -67.49918 -65.26056 2.23862 1.93429 -64.76415 586.86150
|
|
1700.0000 -66.82383 -65.26537 1.55845 1.87774 -65.28563 511.33757
|
|
1705.0000 -66.83548 -64.72255 2.11293 1.89268 -65.14785 539.64794
|
|
1710.0000 -67.05486 -65.15205 1.90281 1.90562 -65.02850 545.15618
|
|
1715.0000 -67.35663 -65.62775 1.72887 1.87801 -65.28312 518.77325
|
|
1720.0000 -67.23340 -65.43008 1.80332 1.83021 -65.72391 462.37641
|
|
1725.0000 -67.02668 -65.08788 1.93880 1.88206 -65.24576 520.57191
|
|
1730.0000 -67.15713 -65.58461 1.57252 1.87861 -65.27757 530.68947
|
|
1735.0000 -67.63668 -65.84896 1.78772 1.80534 -65.95319 459.37554
|
|
1740.0000 -67.81870 -66.42938 1.38932 1.78477 -66.14282 438.15589
|
|
1745.0000 -67.29910 -65.26851 2.03059 1.82700 -65.75347 480.59293
|
|
1750.0000 -67.48880 -65.50217 1.98663 1.87257 -65.33329 527.50303
|
|
MELTING PROCESS: loop number 8 T-loop= 529.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 529.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.70959 1.29428 3.37813
|
|
force_rgl> df(natom) -0.65991 -0.23504 -1.96075
|
|
1755.0000 -67.49952 -65.74365 1.75587 1.85038 -65.53786 469.26829
|
|
1760.0000 -67.34671 -65.45213 1.89458 1.86669 -65.38746 512.96192
|
|
1765.0000 -67.23739 -65.25478 1.98261 1.86048 -65.44472 491.17893
|
|
1770.0000 -67.26173 -65.83398 1.42775 1.83591 -65.67129 466.78523
|
|
1775.0000 -67.27961 -65.24566 2.03395 1.82043 -65.81401 453.13950
|
|
1780.0000 -67.61137 -65.50792 2.10345 1.85391 -65.50529 479.47072
|
|
1785.0000 -67.76076 -65.32881 2.43195 1.85001 -65.54127 506.79392
|
|
1790.0000 -67.57756 -65.75763 1.81993 1.86229 -65.42806 523.37867
|
|
1795.0000 -67.61825 -65.93159 1.68666 1.82284 -65.79181 476.26391
|
|
1800.0000 -67.43151 -65.79275 1.63876 1.81986 -65.81928 454.91548
|
|
1805.0000 -67.53243 -66.21573 1.31670 1.80288 -65.97589 415.89438
|
|
1810.0000 -67.56433 -65.62899 1.93534 1.83087 -65.71778 449.10026
|
|
1815.0000 -67.45474 -66.18863 1.26611 1.81457 -65.86805 440.93876
|
|
1820.0000 -67.60388 -65.61775 1.98614 1.80464 -65.95968 453.78067
|
|
1825.0000 -67.11407 -65.18424 1.92984 1.82737 -65.75005 488.54081
|
|
1830.0000 -67.42186 -64.75551 2.66634 1.90957 -64.99210 576.57591
|
|
1835.0000 -67.39147 -65.38916 2.00231 1.93096 -64.79485 567.41599
|
|
1840.0000 -66.50918 -64.61846 1.89072 1.86468 -65.40607 492.93885
|
|
1845.0000 -66.81527 -64.96770 1.84757 1.93421 -64.76491 568.70564
|
|
1850.0000 -66.77853 -64.62888 2.14964 1.96616 -64.47027 570.29974
|
|
1855.0000 -66.81301 -65.00529 1.80772 1.95369 -64.58525 557.99089
|
|
1860.0000 -66.55225 -64.87605 1.67620 1.91627 -64.93028 544.57959
|
|
1865.0000 -66.58910 -65.08961 1.49949 1.90898 -64.99750 491.41478
|
|
1870.0000 -67.18879 -65.23038 1.95842 1.88488 -65.21972 491.54169
|
|
1875.0000 -66.88814 -64.35136 2.53678 1.91531 -64.93914 538.61658
|
|
1880.0000 -66.16167 -64.25338 1.90829 1.99118 -64.23956 630.06840
|
|
1885.0000 -66.67366 -64.27830 2.39536 2.01173 -64.05012 641.65513
|
|
1890.0000 -66.99274 -64.54193 2.45081 1.99237 -64.22865 622.32432
|
|
1895.0000 -66.87497 -64.76805 2.10693 1.97413 -64.39680 583.28141
|
|
1900.0000 -66.93471 -65.00223 1.93249 1.90866 -65.00050 533.90889
|
|
1905.0000 -66.49872 -64.37688 2.12184 1.96487 -64.48219 600.03029
|
|
1910.0000 -67.03883 -64.90569 2.13314 1.92559 -64.84442 552.47443
|
|
1915.0000 -66.70148 -65.04448 1.65700 1.90649 -65.02046 527.96506
|
|
1920.0000 -67.34638 -65.15481 2.19157 1.88704 -65.19988 502.88328
|
|
1925.0000 -66.63598 -65.00332 1.63265 1.89917 -65.08800 558.76073
|
|
1930.0000 -66.91504 -65.27050 1.64454 1.88396 -65.22828 512.96400
|
|
1935.0000 -67.30313 -65.63147 1.67166 1.84083 -65.62594 450.59315
|
|
1940.0000 -67.33971 -65.26605 2.07366 1.87665 -65.29568 519.98227
|
|
1945.0000 -67.34861 -65.26381 2.08480 1.91325 -64.95814 558.87580
|
|
1950.0000 -67.34862 -65.18822 2.16040 1.87434 -65.31697 516.08979
|
|
1955.0000 -67.11411 -65.16987 1.94424 1.86526 -65.40069 482.26533
|
|
1960.0000 -66.99844 -65.03390 1.96454 1.89596 -65.11757 501.05854
|
|
1965.0000 -67.41805 -65.88481 1.53323 1.85616 -65.48454 493.45851
|
|
1970.0000 -67.03640 -64.98491 2.05149 1.83542 -65.67581 475.15321
|
|
1975.0000 -67.02218 -65.02329 1.99889 1.92372 -64.86159 549.75770
|
|
1980.0000 -67.18307 -65.35354 1.82953 1.89869 -65.09246 551.03762
|
|
1985.0000 -67.43235 -65.91738 1.51497 1.85133 -65.52913 496.41843
|
|
1990.0000 -67.27537 -65.19447 2.08090 1.87600 -65.30161 506.10436
|
|
1995.0000 -67.11959 -65.25935 1.86024 1.88273 -65.23958 527.21654
|
|
2000.0000 -66.91079 -64.77460 2.13619 1.90305 -65.05226 555.58157
|
|
MELTING PROCESS: loop number 9 T-loop= 554.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 554.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.63587 1.18350 0.42393
|
|
force_rgl> df(natom) 0.45782 -2.50514 0.69148
|
|
2005.0000 -67.05764 -64.11686 2.94078 1.94892 -64.62922 612.44408
|
|
2010.0000 -66.74831 -64.68901 2.05931 1.98091 -64.33429 637.17898
|
|
2015.0000 -67.16163 -64.97500 2.18663 1.93197 -64.78553 565.25449
|
|
2020.0000 -67.33417 -65.43444 1.89973 1.93951 -64.71598 566.13389
|
|
2025.0000 -67.76617 -65.96175 1.80442 1.86015 -65.44777 492.57798
|
|
2030.0000 -67.12161 -64.99833 2.12329 1.89894 -65.09011 500.53984
|
|
2035.0000 -67.50607 -65.11356 2.39251 1.92466 -64.85295 573.92359
|
|
2040.0000 -67.40745 -65.96000 1.44745 1.84391 -65.59753 505.68510
|
|
2045.0000 -67.73108 -65.30163 2.42945 1.86329 -65.41882 534.56904
|
|
2050.0000 -67.18943 -65.58836 1.60107 1.89028 -65.16999 529.19700
|
|
2055.0000 -67.56478 -65.94118 1.62360 1.81226 -65.88939 457.58556
|
|
2060.0000 -67.09667 -65.41880 1.67787 1.87685 -65.29382 517.91264
|
|
2065.0000 -67.23981 -65.40710 1.83271 1.88773 -65.19352 528.02522
|
|
2070.0000 -67.14542 -65.13694 2.00849 1.90845 -65.00246 546.69738
|
|
2075.0000 -67.12183 -64.85450 2.26733 1.89546 -65.12217 527.36460
|
|
2080.0000 -67.03112 -64.59464 2.43649 1.91884 -64.90664 563.48057
|
|
2085.0000 -67.12563 -65.06261 2.06302 1.93510 -64.75673 578.33920
|
|
2090.0000 -67.09913 -65.14290 1.95623 1.91830 -64.91160 544.78408
|
|
2095.0000 -66.52668 -64.47050 2.05618 1.97178 -64.41845 590.62370
|
|
2100.0000 -66.84620 -64.70839 2.13780 1.92829 -64.81951 567.40142
|
|
2105.0000 -66.29799 -64.48363 1.81437 1.95866 -64.53944 555.71878
|
|
2110.0000 -66.27193 -64.68596 1.58597 1.93980 -64.71331 501.07634
|
|
2115.0000 -66.98282 -65.23027 1.75255 1.91004 -64.98777 499.04134
|
|
2120.0000 -66.65663 -64.08922 2.56741 1.96462 -64.48449 580.79036
|
|
2125.0000 -65.98924 -63.29060 2.69864 2.06294 -63.57789 643.86662
|
|
2130.0000 -66.67319 -64.46523 2.20796 2.04763 -63.71911 653.36253
|
|
2135.0000 -67.12267 -65.22183 1.90085 1.92404 -64.85863 557.68187
|
|
2140.0000 -67.02615 -65.12467 1.90148 1.90653 -65.02011 527.92085
|
|
2145.0000 -66.70831 -64.79017 1.91814 1.92607 -64.83996 560.66022
|
|
2150.0000 -66.64645 -64.64659 1.99987 1.97568 -64.38248 617.34504
|
|
2155.0000 -67.10939 -64.75572 2.35367 1.93492 -64.75838 586.05560
|
|
2160.0000 -66.65403 -64.52065 2.13338 1.94934 -64.62541 575.29629
|
|
2165.0000 -67.03895 -64.83681 2.20214 1.92860 -64.81662 526.04650
|
|
2170.0000 -66.58080 -65.12996 1.45084 1.91834 -64.91123 510.77107
|
|
2175.0000 -66.26946 -64.63274 1.63672 1.91622 -64.93074 537.45605
|
|
2180.0000 -66.96103 -65.30264 1.65839 1.90655 -65.01998 539.76273
|
|
2185.0000 -67.51752 -65.91804 1.59948 1.83323 -65.69600 470.60971
|
|
2190.0000 -67.57528 -65.82198 1.75330 1.83586 -65.67173 475.92918
|
|
2195.0000 -67.09084 -65.06615 2.02468 1.89001 -65.17250 525.89342
|
|
2200.0000 -67.60664 -65.26313 2.34351 1.89889 -65.09055 533.45522
|
|
2205.0000 -66.26625 -64.56170 1.70455 1.92605 -64.84017 529.23059
|
|
2210.0000 -66.80532 -64.17123 2.63409 1.98372 -64.30838 624.91368
|
|
2215.0000 -67.49309 -65.13376 2.35933 1.94762 -64.64127 591.90715
|
|
2220.0000 -67.03643 -65.44949 1.58695 1.85165 -65.52613 480.93310
|
|
2225.0000 -66.51227 -64.71436 1.79790 1.90062 -65.07462 519.56537
|
|
2230.0000 -67.13944 -65.31912 1.82032 1.90269 -65.05551 512.78769
|
|
2235.0000 -67.20755 -65.14991 2.05764 1.87801 -65.28315 516.68855
|
|
2240.0000 -66.98384 -65.16777 1.81607 1.87063 -65.35113 512.72875
|
|
2245.0000 -66.55573 -64.72251 1.83321 1.94025 -64.70920 569.50136
|
|
2250.0000 -66.89819 -64.57510 2.32309 1.95295 -64.59211 595.16892
|
|
MELTING PROCESS: loop number 10 T-loop= 579.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 579.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.27067 -2.37418 0.43320
|
|
force_rgl> df(natom) -0.70744 0.24053 0.92056
|
|
2255.0000 -66.45740 -64.38726 2.07014 1.96037 -64.52365 613.04636
|
|
2260.0000 -65.79781 -63.51113 2.28668 1.99337 -64.21938 630.54857
|
|
2265.0000 -66.22151 -64.42504 1.79647 2.00897 -64.07551 649.76961
|
|
2270.0000 -66.23082 -64.36949 1.86133 1.96488 -64.48210 587.23505
|
|
2275.0000 -67.30166 -65.23634 2.06532 1.91890 -64.90610 538.32212
|
|
2280.0000 -66.41327 -64.42834 1.98494 1.91872 -64.90777 521.75736
|
|
2285.0000 -65.98735 -64.10396 1.88339 1.95990 -64.52802 567.52194
|
|
2290.0000 -66.33745 -64.16115 2.17630 1.95989 -64.52812 572.35046
|
|
2295.0000 -66.85240 -64.21272 2.63968 2.01563 -64.01412 659.65795
|
|
2300.0000 -66.25300 -64.42258 1.83042 2.00865 -64.07849 638.77117
|
|
2305.0000 -66.71461 -64.33108 2.38352 1.96627 -64.46926 584.26783
|
|
2310.0000 -66.16244 -64.15548 2.00696 1.99804 -64.17633 575.85265
|
|
2315.0000 -67.23035 -65.28864 1.94172 1.92398 -64.85926 545.59369
|
|
2320.0000 -66.76881 -64.72633 2.04248 1.88327 -65.23458 511.06409
|
|
2325.0000 -66.75272 -64.58740 2.16532 1.95919 -64.53453 599.68036
|
|
2330.0000 -66.94077 -64.92484 2.01593 1.92464 -64.85318 550.02958
|
|
2335.0000 -66.97369 -65.48347 1.49022 1.84611 -65.57727 471.89879
|
|
2340.0000 -67.42843 -64.96042 2.46802 1.89766 -65.10190 561.57603
|
|
2345.0000 -66.74457 -64.41901 2.32556 1.93188 -64.78638 592.02599
|
|
2350.0000 -66.88153 -64.59241 2.28911 1.94368 -64.67753 565.50680
|
|
2355.0000 -67.13416 -64.93631 2.19785 1.89801 -65.09869 531.42680
|
|
2360.0000 -67.38912 -65.60357 1.78555 1.89687 -65.10921 543.17237
|
|
2365.0000 -67.10229 -65.34237 1.75991 1.90358 -65.04731 564.46941
|
|
2370.0000 -66.87635 -64.77532 2.10103 1.88634 -65.20631 519.94630
|
|
2375.0000 -66.42255 -64.40079 2.02176 1.92212 -64.87636 548.08384
|
|
2380.0000 -66.20054 -64.36743 1.83310 1.96866 -64.44727 607.36584
|
|
2385.0000 -67.49974 -64.78874 2.71100 1.98964 -64.25374 650.98493
|
|
2390.0000 -66.90955 -65.21142 1.69813 1.91125 -64.97662 557.44086
|
|
2395.0000 -67.06647 -65.21511 1.85136 1.87235 -65.33534 522.97728
|
|
2400.0000 -67.06317 -64.99676 2.06641 1.89822 -65.09679 538.15474
|
|
2405.0000 -66.70468 -64.70414 2.00054 1.90893 -64.99800 542.71450
|
|
2410.0000 -67.02164 -65.05989 1.96176 1.92271 -64.87094 577.42612
|
|
2415.0000 -66.48004 -64.57422 1.90583 1.98721 -64.27616 630.42175
|
|
2420.0000 -66.67132 -64.80444 1.86688 1.93260 -64.77975 551.50529
|
|
2425.0000 -66.46994 -64.55470 1.91525 1.96512 -64.47990 600.16594
|
|
2430.0000 -66.50961 -64.63062 1.87899 1.93382 -64.76850 552.50196
|
|
2435.0000 -66.17630 -64.24343 1.93287 1.97088 -64.42676 621.53430
|
|
2440.0000 -66.76363 -64.75606 2.00757 1.98325 -64.31269 587.33272
|
|
2445.0000 -66.16800 -64.14543 2.02257 1.96802 -64.45315 581.84040
|
|
2450.0000 -66.22798 -64.04269 2.18529 2.01837 -63.98883 632.50844
|
|
2455.0000 -66.40657 -64.26122 2.14535 2.03032 -63.87865 659.33171
|
|
2460.0000 -66.99696 -64.40310 2.59386 1.98559 -64.29109 612.39328
|
|
2465.0000 -66.68385 -64.37851 2.30534 1.96658 -64.46640 598.01712
|
|
2470.0000 -67.10082 -65.25125 1.84957 1.95533 -64.57012 624.75740
|
|
2475.0000 -67.00517 -65.04172 1.96345 1.90177 -65.06401 555.08710
|
|
2480.0000 -67.31687 -65.63422 1.68265 1.87066 -65.35087 498.80092
|
|
2485.0000 -67.20084 -65.16501 2.03583 1.88195 -65.24682 521.13569
|
|
2490.0000 -66.30910 -64.26985 2.03925 1.93778 -64.73197 576.82237
|
|
2495.0000 -66.71613 -64.32513 2.39099 1.99965 -64.16144 637.72940
|
|
2500.0000 -66.97243 -64.74271 2.22973 1.95811 -64.54451 580.35245
|
|
MELTING PROCESS: loop number 11 T-loop= 604.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 604.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.91116 -0.10591 1.02409
|
|
force_rgl> df(natom) -2.60442 0.00018 -2.63642
|
|
2505.0000 -66.86377 -64.34585 2.51792 1.96820 -64.45148 626.62400
|
|
2510.0000 -65.98799 -64.07392 1.91407 1.99945 -64.16334 625.58137
|
|
2515.0000 -66.95610 -65.14785 1.80825 1.93662 -64.74270 522.39073
|
|
2520.0000 -66.97920 -64.38850 2.59070 1.95606 -64.56346 586.50155
|
|
2525.0000 -67.45808 -65.49932 1.95876 1.93839 -64.72637 588.87778
|
|
2530.0000 -66.63645 -64.13362 2.50283 1.92355 -64.86317 544.34065
|
|
2535.0000 -65.78089 -63.84034 1.94055 2.01960 -63.97757 671.79605
|
|
2540.0000 -66.76055 -64.84651 1.91405 1.96622 -64.46970 610.95237
|
|
2545.0000 -66.47041 -64.19582 2.27459 1.96444 -64.48615 589.40520
|
|
2550.0000 -66.18234 -64.32994 1.85240 1.96919 -64.44234 566.38641
|
|
2555.0000 -66.78329 -64.56225 2.22104 1.97145 -64.42150 617.72897
|
|
2560.0000 -66.21838 -63.73746 2.48093 1.96725 -64.46027 587.94178
|
|
2565.0000 -66.93367 -65.02326 1.91041 1.97107 -64.42506 582.21816
|
|
2570.0000 -66.22297 -64.23832 1.98465 1.98006 -64.34215 622.32879
|
|
2575.0000 -66.74834 -64.82199 1.92635 1.94833 -64.63474 581.15021
|
|
2580.0000 -67.26816 -64.93044 2.33772 1.93952 -64.71592 592.46393
|
|
2585.0000 -66.85701 -65.07924 1.77778 1.90687 -65.01699 547.15040
|
|
2590.0000 -66.93822 -64.98515 1.95306 1.89018 -65.17089 539.96947
|
|
2595.0000 -66.24805 -64.73968 1.50836 1.89455 -65.13059 513.59382
|
|
2600.0000 -67.04564 -65.51038 1.53526 1.91545 -64.93791 550.34022
|
|
2605.0000 -66.73927 -64.67055 2.06871 1.89702 -65.10781 524.92982
|
|
2610.0000 -66.45986 -63.83877 2.62110 2.00642 -64.09907 619.54527
|
|
2615.0000 -65.73423 -63.45469 2.27954 2.04016 -63.78798 666.48992
|
|
2620.0000 -66.40370 -64.59086 1.81284 2.04670 -63.72767 697.04778
|
|
2625.0000 -66.01956 -64.28935 1.73021 1.91004 -64.98773 529.21240
|
|
2630.0000 -66.65042 -64.34313 2.30728 1.97772 -64.36365 613.55122
|
|
2635.0000 -66.97311 -64.75072 2.22239 1.94462 -64.66886 571.89723
|
|
2640.0000 -67.12845 -64.70066 2.42779 1.97540 -64.38512 617.78597
|
|
2645.0000 -66.62547 -64.96717 1.65829 1.91664 -64.92694 542.07635
|
|
2650.0000 -66.53755 -64.58105 1.95650 1.89945 -65.08543 508.96807
|
|
2655.0000 -67.25340 -64.19745 3.05595 1.96016 -64.52558 594.97944
|
|
2660.0000 -67.37487 -65.34025 2.03462 1.92653 -64.83569 569.94557
|
|
2665.0000 -67.24677 -65.33392 1.91285 1.90714 -65.01451 541.03573
|
|
2670.0000 -66.99642 -64.98638 2.01004 1.89647 -65.11288 526.36349
|
|
2675.0000 -66.45323 -64.38357 2.06966 1.94430 -64.67183 579.96603
|
|
2680.0000 -65.99810 -64.01469 1.98341 1.99127 -64.23878 655.39450
|
|
2685.0000 -67.07682 -64.62407 2.45275 1.95308 -64.59090 585.25896
|
|
2690.0000 -66.69584 -64.59850 2.09733 1.94553 -64.66050 543.55421
|
|
2695.0000 -66.57519 -64.37484 2.20035 1.93003 -64.80342 553.20192
|
|
2700.0000 -66.78529 -64.59547 2.18981 1.95056 -64.61414 580.45301
|
|
2705.0000 -66.28085 -64.52284 1.75801 1.97999 -64.34278 567.91209
|
|
2710.0000 -66.69567 -64.35966 2.33601 2.01118 -64.05518 599.10922
|
|
2715.0000 -67.20494 -65.18331 2.02162 1.95625 -64.56169 621.16714
|
|
2720.0000 -67.13076 -64.59192 2.53884 1.91996 -64.89633 558.26209
|
|
2725.0000 -66.82027 -64.72656 2.09371 1.97983 -64.34427 611.79716
|
|
2730.0000 -66.94494 -64.81482 2.13012 1.93271 -64.77869 574.65900
|
|
2735.0000 -66.69753 -64.52140 2.17613 1.92973 -64.80618 593.81728
|
|
2740.0000 -67.09575 -65.09686 1.99889 1.90617 -65.02348 552.97336
|
|
2745.0000 -66.72354 -64.93325 1.79029 1.90465 -65.03742 545.68877
|
|
2750.0000 -66.53666 -64.59210 1.94456 1.93970 -64.71428 560.52874
|
|
MELTING PROCESS: loop number 12 T-loop= 629.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 629.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.55457 -1.14727 -0.53235
|
|
force_rgl> df(natom) -1.11107 -3.08735 -6.48749
|
|
2755.0000 -66.90044 -65.23442 1.66602 1.93566 -64.75155 559.18442
|
|
2760.0000 -66.65397 -64.41188 2.24209 1.91965 -64.89917 562.58036
|
|
2765.0000 -66.92897 -64.44269 2.48628 1.96747 -64.45821 599.12577
|
|
2770.0000 -66.80809 -64.48959 2.31849 1.98282 -64.31665 628.30651
|
|
2775.0000 -67.31665 -65.34582 1.97082 1.88590 -65.21034 514.43369
|
|
2780.0000 -66.79874 -64.95212 1.84662 1.91018 -64.98646 546.81760
|
|
2785.0000 -66.41292 -65.00755 1.40537 1.91492 -64.94275 554.61317
|
|
2790.0000 -66.06860 -64.53869 1.52991 1.92010 -64.89502 561.85850
|
|
2795.0000 -67.36656 -65.73405 1.63251 1.85408 -65.50376 489.39307
|
|
2800.0000 -66.62804 -64.45387 2.17417 1.89137 -65.15993 526.64332
|
|
2805.0000 -66.58005 -64.35228 2.22777 1.97153 -64.42082 581.85614
|
|
2810.0000 -65.99260 -63.89566 2.09694 1.98299 -64.31509 639.57986
|
|
2815.0000 -66.21888 -63.68933 2.52955 2.07434 -63.47280 707.91570
|
|
2820.0000 -66.93978 -64.77196 2.16782 1.97200 -64.41648 612.01149
|
|
2825.0000 -66.30897 -64.20984 2.09913 1.95835 -64.54234 598.68298
|
|
2830.0000 -66.43880 -64.31509 2.12371 1.95414 -64.58111 567.22000
|
|
2835.0000 -65.91624 -63.42436 2.49188 2.03857 -63.80265 685.22624
|
|
2840.0000 -66.83041 -64.26034 2.57007 1.99427 -64.21113 592.66483
|
|
2845.0000 -66.85106 -64.53323 2.31783 1.97719 -64.36856 623.30320
|
|
2850.0000 -66.94390 -64.43910 2.50479 1.96731 -64.45965 603.29768
|
|
2855.0000 -66.44584 -64.34728 2.09856 1.95530 -64.57039 598.04814
|
|
2860.0000 -66.39872 -64.42219 1.97653 1.97804 -64.36077 604.82826
|
|
2865.0000 -66.80447 -64.81448 1.98999 1.93383 -64.76836 567.27217
|
|
2870.0000 -67.14301 -64.78963 2.35338 1.93700 -64.73917 578.51459
|
|
2875.0000 -66.91544 -64.19451 2.72093 1.94200 -64.69306 566.22814
|
|
2880.0000 -66.94324 -64.45578 2.48746 1.96157 -64.51259 577.14391
|
|
2885.0000 -65.87701 -63.52520 2.35180 2.01813 -63.99111 624.86325
|
|
2890.0000 -65.78047 -63.54171 2.23876 2.06694 -63.54104 675.31261
|
|
2895.0000 -65.66654 -63.51075 2.15579 2.03701 -63.81698 652.42398
|
|
2900.0000 -65.55640 -62.87865 2.67775 2.04850 -63.71108 655.76091
|
|
2905.0000 -66.41490 -63.84901 2.56589 2.10364 -63.20260 668.00589
|
|
2910.0000 -65.61299 -63.21808 2.39491 2.07356 -63.47993 680.01716
|
|
2915.0000 -66.69326 -64.70603 1.98723 2.01342 -64.03454 602.61139
|
|
2920.0000 -66.67175 -64.26140 2.41035 2.02620 -63.91664 680.13395
|
|
2925.0000 -66.72682 -64.61582 2.11100 1.96752 -64.45775 616.42744
|
|
2930.0000 -66.56680 -64.70807 1.85873 1.96389 -64.49126 598.69602
|
|
2935.0000 -66.51339 -64.59881 1.91459 2.00154 -64.14402 650.33539
|
|
2940.0000 -66.41586 -64.40077 2.01509 1.99238 -64.22853 618.31158
|
|
2945.0000 -66.10470 -63.70147 2.40324 1.96868 -64.44705 597.13593
|
|
2950.0000 -67.19619 -65.25931 1.93688 1.92822 -64.82012 591.95693
|
|
2955.0000 -66.07066 -64.08306 1.98760 1.98923 -64.25758 644.01300
|
|
2960.0000 -66.75081 -63.87129 2.87952 2.02260 -63.94988 673.84576
|
|
2965.0000 -66.93137 -64.65590 2.27546 1.99810 -64.17577 640.54926
|
|
2970.0000 -66.34462 -64.57218 1.77244 1.97765 -64.36435 611.42184
|
|
2975.0000 -66.58394 -64.65686 1.92709 1.95516 -64.57172 594.36624
|
|
2980.0000 -66.38639 -64.46941 1.91698 1.99592 -64.19591 623.73047
|
|
2985.0000 -66.75742 -64.50505 2.25237 1.98106 -64.33288 617.07953
|
|
2990.0000 -66.57901 -64.37166 2.20736 1.97708 -64.36963 592.12887
|
|
2995.0000 -66.88610 -64.90003 1.98607 1.93995 -64.71199 561.02674
|
|
3000.0000 -66.51757 -64.09212 2.42545 1.94308 -64.68307 585.88716
|
|
MELTING PROCESS: loop number 13 T-loop= 654.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 654.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.14592 -0.31588 -0.99232
|
|
force_rgl> df(natom) -0.74326 -0.81824 -1.32557
|
|
3005.0000 -66.27860 -63.83044 2.44816 2.00007 -64.15762 638.42891
|
|
3010.0000 -66.46564 -63.78790 2.67774 2.04094 -63.78079 652.84065
|
|
3015.0000 -66.34364 -64.36020 1.98344 2.00337 -64.12721 593.71718
|
|
3020.0000 -66.00015 -63.04306 2.95709 2.08888 -63.33870 715.92605
|
|
3025.0000 -66.63378 -64.44440 2.18938 2.02605 -63.91804 643.68500
|
|
3030.0000 -66.60643 -64.51346 2.09297 1.95811 -64.54454 603.64349
|
|
3035.0000 -66.40788 -64.33272 2.07515 1.96383 -64.49178 618.04336
|
|
3040.0000 -66.47533 -64.14404 2.33129 1.97492 -64.38955 634.43535
|
|
3045.0000 -66.36321 -64.13463 2.22858 1.99534 -64.20127 639.07209
|
|
3050.0000 -66.56105 -64.06704 2.49402 1.99494 -64.20491 635.72965
|
|
3055.0000 -65.75205 -63.11647 2.63559 2.06919 -63.52022 695.15008
|
|
3060.0000 -66.04326 -63.78795 2.25531 2.08125 -63.40903 725.44359
|
|
3065.0000 -65.25943 -62.78192 2.47751 2.11352 -63.11146 781.44815
|
|
3070.0000 -66.93435 -64.22635 2.70799 2.04951 -63.70174 630.95432
|
|
3075.0000 -66.30609 -64.45670 1.84939 2.04767 -63.71870 669.96381
|
|
3080.0000 -66.73736 -65.02301 1.71435 1.95239 -64.59730 570.79516
|
|
3085.0000 -66.29864 -63.71513 2.58351 1.96313 -64.49819 560.05613
|
|
3090.0000 -66.87299 -64.02628 2.84671 2.00143 -64.14506 646.12129
|
|
3095.0000 -67.12379 -64.76611 2.35767 2.02350 -63.94155 666.42425
|
|
3100.0000 -66.66458 -64.30757 2.35701 1.96999 -64.43502 623.64480
|
|
3105.0000 -66.74775 -63.97208 2.77567 2.02555 -63.92270 629.41674
|
|
3110.0000 -66.15526 -63.81403 2.34123 2.02983 -63.88318 658.73144
|
|
3115.0000 -66.29365 -63.31260 2.98105 2.05827 -63.62099 709.77098
|
|
3120.0000 -66.17729 -63.74276 2.43454 2.04883 -63.70798 703.64467
|
|
3125.0000 -66.71706 -63.86178 2.85529 2.06099 -63.59587 721.64510
|
|
3130.0000 -66.31718 -64.65569 1.66149 1.99783 -64.17830 635.41213
|
|
3135.0000 -66.60455 -65.18034 1.42421 1.92143 -64.88270 569.00114
|
|
3140.0000 -67.20911 -64.76376 2.44535 1.91799 -64.91450 559.78271
|
|
3145.0000 -67.36675 -65.56550 1.80125 1.90615 -65.02365 553.53033
|
|
3150.0000 -66.57431 -64.39192 2.18239 1.92040 -64.89227 572.42258
|
|
3155.0000 -66.50659 -64.07315 2.43344 1.98139 -64.32987 620.97182
|
|
3160.0000 -67.06519 -64.70368 2.36151 1.97253 -64.41156 632.97300
|
|
3165.0000 -66.32351 -63.86713 2.45638 1.98601 -64.28730 636.63936
|
|
3170.0000 -66.50209 -64.32406 2.17803 1.96326 -64.49702 588.70918
|
|
3175.0000 -66.21354 -64.10887 2.10468 2.00182 -64.14145 641.97901
|
|
3180.0000 -66.57021 -63.92705 2.64316 1.98576 -64.28953 633.92399
|
|
3185.0000 -66.38933 -63.68897 2.70036 2.05971 -63.60771 674.33958
|
|
3190.0000 -65.50503 -63.40021 2.10482 2.07545 -63.46258 663.15098
|
|
3195.0000 -66.32369 -63.09385 3.22983 2.13198 -62.94125 697.88294
|
|
3200.0000 -66.30601 -63.88908 2.41694 2.02310 -63.94526 631.68113
|
|
3205.0000 -66.37269 -64.09852 2.27417 2.03398 -63.84488 684.51622
|
|
3210.0000 -66.54270 -64.28869 2.25401 1.98142 -64.32960 581.71242
|
|
3215.0000 -66.64779 -63.50232 3.14547 2.10663 -63.17505 717.41932
|
|
3220.0000 -66.70486 -64.04466 2.66020 2.03542 -63.83163 658.55002
|
|
3225.0000 -66.84795 -65.00995 1.83801 1.95895 -64.53679 614.54808
|
|
3230.0000 -65.61830 -63.59708 2.02122 1.98803 -64.26861 625.85029
|
|
3235.0000 -66.08336 -63.84558 2.23778 2.04951 -63.70172 641.72339
|
|
3240.0000 -66.55711 -64.40689 2.15022 2.01578 -64.01277 632.98126
|
|
3245.0000 -66.61811 -64.64467 1.97344 1.92585 -64.84199 562.03507
|
|
3250.0000 -65.58303 -63.48297 2.10006 1.97620 -64.37771 617.65262
|
|
MELTING PROCESS: loop number 14 T-loop= 679.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 679.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.81809 -2.46155 1.61773
|
|
force_rgl> df(natom) -5.56819 -0.10697 -2.06988
|
|
3255.0000 -66.48123 -63.79387 2.68736 2.07216 -63.49284 734.23569
|
|
3260.0000 -65.39769 -62.71828 2.67941 2.06449 -63.56357 696.93733
|
|
3265.0000 -65.88209 -63.24942 2.63267 2.10746 -63.16739 721.03817
|
|
3270.0000 -66.16718 -63.44434 2.72284 2.07181 -63.49607 691.56124
|
|
3275.0000 -65.92090 -63.71720 2.20369 2.09043 -63.32437 731.99426
|
|
3280.0000 -66.14543 -63.38577 2.75967 2.08240 -63.39850 700.39009
|
|
3285.0000 -65.29942 -63.17879 2.12063 2.06119 -63.59400 697.75394
|
|
3290.0000 -66.04855 -63.35887 2.68968 2.08094 -63.41188 694.55781
|
|
3295.0000 -65.89318 -62.84353 3.04965 2.06110 -63.59487 673.64728
|
|
3300.0000 -64.68357 -61.29994 3.38363 2.23740 -61.96925 839.04143
|
|
3305.0000 -65.70168 -62.95165 2.75003 2.23128 -62.02565 813.95112
|
|
3310.0000 -65.07619 -62.77319 2.30300 2.19769 -62.33534 801.09331
|
|
3315.0000 -66.68650 -63.44968 3.23681 2.09339 -63.29714 730.90541
|
|
3320.0000 -66.65902 -64.52567 2.13336 2.01824 -63.99009 641.41602
|
|
3325.0000 -66.32483 -63.88552 2.43931 1.97918 -64.35026 622.01249
|
|
3330.0000 -66.18051 -64.00754 2.17297 1.96498 -64.48117 599.12919
|
|
3335.0000 -65.86093 -63.29824 2.56270 2.03355 -63.84885 677.80034
|
|
3340.0000 -66.18171 -63.79324 2.38847 2.05861 -63.61786 673.49632
|
|
3345.0000 -65.73608 -63.59226 2.14381 2.07783 -63.44056 748.52453
|
|
3350.0000 -65.82779 -63.15972 2.66807 2.04915 -63.70507 698.29385
|
|
3355.0000 -65.36306 -63.44716 1.91590 2.06009 -63.60420 707.34240
|
|
3360.0000 -65.95248 -62.55346 3.39902 2.10979 -63.14589 775.09110
|
|
3365.0000 -65.69713 -63.14070 2.55643 2.06200 -63.58651 649.37561
|
|
3370.0000 -65.70723 -63.61823 2.08900 2.09699 -63.26389 713.58573
|
|
3375.0000 -65.68483 -63.71011 1.97472 2.08148 -63.40692 678.79337
|
|
3380.0000 -65.93609 -63.75837 2.17771 2.03267 -63.85700 688.61297
|
|
3385.0000 -66.12814 -63.85736 2.27079 2.06363 -63.57155 684.54701
|
|
3390.0000 -65.82477 -63.41205 2.41272 2.00780 -64.08629 622.09595
|
|
3395.0000 -64.97533 -62.35558 2.61975 2.12619 -62.99469 749.04353
|
|
3400.0000 -65.58451 -62.94059 2.64392 2.16332 -62.65226 780.34872
|
|
3405.0000 -66.59389 -64.05272 2.54117 2.08439 -63.38012 693.50241
|
|
3410.0000 -66.00383 -63.45602 2.54780 2.04365 -63.75577 703.83833
|
|
3415.0000 -66.51720 -64.12333 2.39387 2.00868 -64.07819 653.10450
|
|
3420.0000 -66.63963 -63.44652 3.19311 2.00945 -64.07112 627.67041
|
|
3425.0000 -65.86782 -63.45473 2.41309 2.08186 -63.40343 706.58806
|
|
3430.0000 -66.52061 -62.92906 3.59155 2.09972 -63.23873 753.55958
|
|
3435.0000 -66.15477 -63.95859 2.19619 2.05885 -63.61556 709.45630
|
|
3440.0000 -66.15535 -63.40210 2.75325 2.04391 -63.75340 680.96696
|
|
3445.0000 -66.62561 -64.72908 1.89653 2.02980 -63.88348 625.41665
|
|
3450.0000 -66.64753 -64.54725 2.10028 1.93923 -64.71863 562.97745
|
|
3455.0000 -66.01753 -63.85187 2.16566 1.99607 -64.19445 598.30280
|
|
3460.0000 -66.00154 -64.00210 1.99944 2.00395 -64.12180 647.84016
|
|
3465.0000 -64.86034 -62.38271 2.47763 2.08778 -63.34888 722.58897
|
|
3470.0000 -66.13564 -63.00253 3.13310 2.17218 -62.57060 788.24769
|
|
3475.0000 -65.63696 -63.79345 1.84352 2.09751 -63.25912 758.62403
|
|
3480.0000 -66.63430 -64.32812 2.30619 1.99635 -64.19189 647.34602
|
|
3485.0000 -65.55910 -63.03960 2.51950 2.10448 -63.19483 714.55441
|
|
3490.0000 -65.64725 -63.05095 2.59630 2.13317 -62.93034 748.29920
|
|
3495.0000 -65.74619 -63.45144 2.29474 2.07551 -63.46195 662.64383
|
|
3500.0000 -66.88336 -63.93572 2.94764 2.03281 -63.85571 642.83535
|
|
MELTING PROCESS: loop number 15 T-loop= 704.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 704.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.76083 -5.07429 0.57318
|
|
force_rgl> df(natom) 1.08629 5.24403 5.27927
|
|
3505.0000 -66.44252 -63.80460 2.63793 2.02793 -63.90071 658.24285
|
|
3510.0000 -66.70640 -64.24181 2.46460 1.98410 -64.30483 640.70083
|
|
3515.0000 -66.68945 -64.14040 2.54905 2.01731 -63.99869 681.49889
|
|
3520.0000 -66.95398 -63.74586 3.20812 2.00261 -64.13417 644.04065
|
|
3525.0000 -66.11370 -63.00705 3.10666 2.07701 -63.44814 743.56010
|
|
3530.0000 -66.01899 -63.40006 2.61894 2.10625 -63.17855 699.25062
|
|
3535.0000 -66.02303 -63.23815 2.78488 2.05179 -63.68072 638.80460
|
|
3540.0000 -66.60400 -63.67483 2.92917 2.04878 -63.70843 675.72856
|
|
3545.0000 -66.12691 -63.77178 2.35513 2.06062 -63.59932 708.50896
|
|
3550.0000 -67.04176 -64.86797 2.17378 1.96232 -64.50571 583.42928
|
|
3555.0000 -67.58221 -64.27842 3.30379 1.92399 -64.85914 569.57901
|
|
3560.0000 -66.18242 -63.17210 3.01032 2.06236 -63.58321 715.85582
|
|
3565.0000 -65.81324 -63.39509 2.41814 2.06563 -63.55311 708.11980
|
|
3570.0000 -66.77239 -64.46689 2.30550 2.01024 -64.06383 634.07339
|
|
3575.0000 -66.53349 -63.65723 2.87626 2.00164 -64.14310 668.44815
|
|
3580.0000 -65.90798 -63.37188 2.53611 2.02012 -63.97275 675.03151
|
|
3585.0000 -64.76458 -62.75803 2.00655 2.11744 -63.07534 731.46165
|
|
3590.0000 -66.07852 -63.07444 3.00408 2.11129 -63.13203 763.78050
|
|
3595.0000 -65.55764 -62.94765 2.60998 2.16994 -62.59124 781.12661
|
|
3600.0000 -66.05810 -63.89442 2.16368 2.09243 -63.30599 704.75861
|
|
3605.0000 -66.51933 -63.75244 2.76689 1.95566 -64.56709 566.76321
|
|
3610.0000 -66.05642 -63.72292 2.33350 2.09071 -63.32185 739.54892
|
|
3615.0000 -66.22322 -63.94796 2.27527 2.08449 -63.37923 763.51523
|
|
3620.0000 -65.68052 -62.77364 2.90688 2.12574 -62.99879 820.80567
|
|
3625.0000 -66.03891 -63.28023 2.75868 2.09116 -63.31766 722.76541
|
|
3630.0000 -66.08713 -63.37312 2.71401 2.07773 -63.44152 703.95960
|
|
3635.0000 -66.16298 -63.16735 2.99562 2.05097 -63.68823 680.11438
|
|
3640.0000 -65.28116 -62.14544 3.13573 2.16147 -62.66937 794.86500
|
|
3645.0000 -64.75702 -62.45847 2.29855 2.21966 -62.13280 842.72158
|
|
3650.0000 -66.05528 -63.32710 2.72817 2.17960 -62.50223 770.67599
|
|
3655.0000 -66.22969 -63.93463 2.29507 2.04862 -63.70989 690.61987
|
|
3660.0000 -66.01805 -63.25717 2.76088 2.04493 -63.74400 698.32673
|
|
3665.0000 -65.39793 -62.92858 2.46935 2.13796 -62.88613 755.21451
|
|
3670.0000 -66.76517 -64.14266 2.62251 2.07211 -63.49334 703.75001
|
|
3675.0000 -66.24805 -64.07448 2.17357 1.96039 -64.52350 622.05825
|
|
3680.0000 -65.56044 -62.84793 2.71251 2.11853 -63.06526 696.10231
|
|
3685.0000 -66.41951 -63.85811 2.56140 2.10432 -63.19631 671.61857
|
|
3690.0000 -66.05918 -63.83737 2.22180 2.01021 -64.06408 637.13508
|
|
3695.0000 -65.66517 -63.17039 2.49478 2.06387 -63.56928 673.67472
|
|
3700.0000 -65.59811 -62.66690 2.93121 2.13692 -62.89569 706.16515
|
|
3705.0000 -65.00108 -62.92113 2.07995 2.14017 -62.86573 737.96074
|
|
3710.0000 -66.49728 -64.01575 2.48153 2.05462 -63.65462 684.60919
|
|
3715.0000 -65.22375 -62.41971 2.80403 2.05554 -63.64615 660.12707
|
|
3720.0000 -66.14760 -63.55564 2.59196 2.16288 -62.65632 687.49363
|
|
3725.0000 -65.42093 -62.95068 2.47025 2.13072 -62.95291 709.56555
|
|
3730.0000 -65.65954 -62.85316 2.80638 2.14112 -62.85696 760.12172
|
|
3735.0000 -66.35925 -64.06518 2.29407 2.03776 -63.81007 672.89548
|
|
3740.0000 -66.01449 -63.74246 2.27203 2.04756 -63.71969 648.03524
|
|
3745.0000 -66.35245 -63.56755 2.78490 2.06056 -63.59985 700.24756
|
|
3750.0000 -66.55103 -64.51181 2.03922 2.03922 -63.79657 708.63524
|
|
MELTING PROCESS: loop number 16 T-loop= 729.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 729.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -6.01952 -3.23072 -2.10552
|
|
force_rgl> df(natom) 0.73012 -0.54131 2.01502
|
|
3755.0000 -65.94466 -64.09079 1.85387 2.01493 -64.02061 662.81724
|
|
3760.0000 -66.12880 -63.44731 2.68149 2.08107 -63.41074 710.73407
|
|
3765.0000 -65.90375 -63.30148 2.60227 2.11998 -63.05193 728.93331
|
|
3770.0000 -65.68804 -63.54549 2.14255 2.06334 -63.57420 687.54868
|
|
3775.0000 -66.15980 -63.43173 2.72806 2.04168 -63.77396 658.42207
|
|
3780.0000 -65.60753 -62.21781 3.38973 2.11406 -63.10656 729.72825
|
|
3785.0000 -66.03236 -62.37918 3.65318 2.14991 -62.77597 755.19213
|
|
3790.0000 -65.20902 -62.41519 2.79384 2.15444 -62.73414 742.44233
|
|
3795.0000 -65.50344 -62.51707 2.98637 2.19350 -62.37400 830.03331
|
|
3800.0000 -65.84648 -62.47420 3.37229 2.16766 -62.61230 791.66988
|
|
3805.0000 -65.62509 -62.85180 2.77329 2.11765 -63.07339 726.17094
|
|
3810.0000 -65.16284 -61.62113 3.54171 2.15968 -62.68587 756.92085
|
|
3815.0000 -65.38056 -62.39995 2.98062 2.17888 -62.50880 807.18356
|
|
3820.0000 -65.88121 -63.00754 2.87367 2.18352 -62.46607 816.84068
|
|
3825.0000 -65.69390 -62.90431 2.78959 2.12155 -63.03742 766.75947
|
|
3830.0000 -65.96114 -63.43939 2.52174 2.08653 -63.36034 715.03401
|
|
3835.0000 -66.20166 -63.25031 2.95135 2.06991 -63.51362 683.79465
|
|
3840.0000 -65.83991 -62.83649 3.00342 2.12804 -62.97762 746.71116
|
|
3845.0000 -64.63797 -61.96003 2.67794 2.20038 -62.31054 824.98934
|
|
3850.0000 -65.45270 -63.39988 2.05282 2.13431 -62.91980 761.24232
|
|
3855.0000 -66.42778 -64.01432 2.41346 2.03750 -63.81252 624.79410
|
|
3860.0000 -66.25662 -63.56363 2.69299 2.00804 -64.08410 687.26663
|
|
3865.0000 -65.84365 -62.95679 2.88685 2.09773 -63.25713 747.99240
|
|
3870.0000 -65.65476 -63.66458 1.99019 2.08135 -63.40815 724.35717
|
|
3875.0000 -65.44726 -63.35746 2.08980 2.05614 -63.64058 681.73834
|
|
3880.0000 -65.66416 -62.61222 3.05193 2.13894 -62.87709 694.00929
|
|
3885.0000 -65.42278 -63.28613 2.13665 2.18354 -62.46582 770.12991
|
|
3890.0000 -65.71350 -63.25997 2.45352 2.08916 -63.33613 712.27591
|
|
3895.0000 -65.99935 -63.30643 2.69293 2.07083 -63.50510 650.72494
|
|
3900.0000 -65.21832 -62.39326 2.82506 2.14280 -62.84154 714.88319
|
|
3905.0000 -65.17352 -62.49211 2.68141 2.17935 -62.50448 769.53220
|
|
3910.0000 -65.24153 -61.65269 3.58884 2.21241 -62.19965 828.21047
|
|
3915.0000 -65.38954 -61.62485 3.76469 2.19123 -62.39490 834.14704
|
|
3920.0000 -64.87542 -62.99542 1.88001 2.21916 -62.13739 818.78931
|
|
3925.0000 -66.11593 -63.50982 2.60611 2.12783 -62.97950 722.46258
|
|
3930.0000 -66.06159 -63.37443 2.68716 2.06147 -63.59147 670.93619
|
|
3935.0000 -65.94165 -63.66273 2.27892 2.09449 -63.28695 719.41656
|
|
3940.0000 -65.57578 -63.23953 2.33625 2.04321 -63.75986 660.51085
|
|
3945.0000 -65.56013 -62.50651 3.05361 2.12235 -63.03004 759.61268
|
|
3950.0000 -66.20285 -62.86139 3.34147 2.11027 -63.14145 752.70601
|
|
3955.0000 -66.43311 -63.65669 2.77642 2.09256 -63.30473 690.44800
|
|
3960.0000 -65.18448 -62.69591 2.48857 2.09776 -63.25685 676.04543
|
|
3965.0000 -65.19086 -62.22581 2.96505 2.22371 -62.09542 802.84503
|
|
3970.0000 -65.02703 -61.99695 3.03009 2.26278 -61.73516 824.47230
|
|
3975.0000 -65.75362 -63.01560 2.73802 2.18457 -62.45638 862.02027
|
|
3980.0000 -65.26708 -62.40703 2.86005 2.14028 -62.86479 749.73234
|
|
3985.0000 -65.76206 -63.44087 2.32119 2.15632 -62.71682 769.26164
|
|
3990.0000 -66.82439 -64.41409 2.41030 2.00384 -64.12289 615.86989
|
|
3995.0000 -66.47971 -63.41833 3.06138 2.00356 -64.12539 650.85068
|
|
4000.0000 -65.14798 -62.99000 2.15799 2.11639 -63.08501 768.90675
|
|
MELTING PROCESS: loop number 17 T-loop= 754.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 754.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.85258 -0.29859 -2.56743
|
|
force_rgl> df(natom) 0.58489 -0.91910 0.34080
|
|
4005.0000 -66.55213 -63.95285 2.59929 2.04602 -63.73396 655.84403
|
|
4010.0000 -65.99657 -63.73225 2.26432 1.98121 -64.33153 584.22701
|
|
4015.0000 -66.66201 -63.76617 2.89584 2.07297 -63.48540 638.66407
|
|
4020.0000 -65.93993 -63.11383 2.82610 2.07102 -63.50341 715.62182
|
|
4025.0000 -65.75647 -63.54556 2.21091 2.09357 -63.29547 734.93389
|
|
4030.0000 -65.47528 -62.59561 2.87967 2.10997 -63.14420 739.94503
|
|
4035.0000 -64.04275 -61.50932 2.53344 2.25084 -61.84533 873.66812
|
|
4040.0000 -64.91640 -61.77100 3.14540 2.23271 -62.01250 831.68483
|
|
4045.0000 -65.44632 -62.96727 2.47905 2.17123 -62.57932 797.00958
|
|
4050.0000 -65.91612 -62.41029 3.50583 2.14687 -62.80401 818.44105
|
|
4055.0000 -65.67726 -63.15428 2.52299 2.19804 -62.33219 800.88481
|
|
4060.0000 -65.32251 -62.83182 2.49069 2.13681 -62.89678 775.62359
|
|
4065.0000 -65.72417 -62.80552 2.91865 2.15559 -62.72360 796.70813
|
|
4070.0000 -66.22715 -63.41969 2.80746 2.10139 -63.22336 739.90149
|
|
4075.0000 -66.07409 -63.70182 2.37227 2.05924 -63.61205 685.25534
|
|
4080.0000 -65.58585 -62.90297 2.68288 2.13171 -62.94376 801.86044
|
|
4085.0000 -65.66204 -63.05621 2.60584 2.13150 -62.94575 776.54490
|
|
4090.0000 -65.34774 -62.13797 3.20977 2.22119 -62.11873 862.74635
|
|
4095.0000 -65.28314 -62.58970 2.69344 2.21972 -62.13228 808.01822
|
|
4100.0000 -65.27454 -62.37690 2.89765 2.15693 -62.71124 767.50134
|
|
4105.0000 -64.82035 -61.90813 2.91221 2.23328 -62.00718 800.23639
|
|
4110.0000 -65.42583 -61.77208 3.65375 2.23857 -61.95839 879.44011
|
|
4115.0000 -64.51726 -61.17539 3.34187 2.30079 -61.38474 920.21784
|
|
4120.0000 -65.37945 -61.94492 3.43453 2.26672 -61.69889 906.87623
|
|
4125.0000 -63.41312 -60.93794 2.47518 2.27142 -61.65555 911.24891
|
|
4130.0000 -65.52649 -62.89409 2.63240 2.22792 -62.05659 827.80508
|
|
4135.0000 -66.09143 -63.91922 2.17221 2.04389 -63.75353 636.91309
|
|
4140.0000 -66.03157 -63.41826 2.61331 2.05174 -63.68117 715.70580
|
|
4145.0000 -65.46705 -62.98416 2.48289 2.03443 -63.84082 683.88875
|
|
4150.0000 -66.46847 -63.97478 2.49369 2.06618 -63.54803 682.75517
|
|
4155.0000 -65.89063 -63.45948 2.43115 2.08321 -63.39101 735.68226
|
|
4160.0000 -66.58351 -63.87104 2.71247 2.02020 -63.97200 668.76311
|
|
4165.0000 -65.44542 -61.57760 3.86783 2.12667 -62.99023 735.28466
|
|
4170.0000 -64.92308 -62.00739 2.91569 2.16686 -62.61963 799.66999
|
|
4175.0000 -65.43685 -62.82077 2.61608 2.22607 -62.07366 853.74732
|
|
4180.0000 -65.99573 -63.21564 2.78008 2.16003 -62.68261 772.75972
|
|
4185.0000 -66.19320 -62.93858 3.25463 2.15387 -62.73948 801.57139
|
|
4190.0000 -65.44194 -62.83615 2.60579 2.15932 -62.68923 795.46568
|
|
4195.0000 -65.40221 -62.86351 2.53870 2.14812 -62.79242 782.38365
|
|
4200.0000 -65.77748 -63.29351 2.48396 2.09695 -63.26426 691.89631
|
|
4205.0000 -64.15383 -61.80202 2.35180 2.08757 -63.35076 702.26008
|
|
4210.0000 -64.31114 -62.03688 2.27426 2.22105 -62.11994 833.62601
|
|
4215.0000 -65.26276 -62.48360 2.77916 2.21993 -62.13033 847.02483
|
|
4220.0000 -65.04360 -61.93833 3.10527 2.26619 -61.70377 873.87761
|
|
4225.0000 -66.24262 -63.90713 2.33549 2.12989 -62.96059 699.32826
|
|
4230.0000 -65.40679 -62.70430 2.70249 2.11830 -63.06744 734.91019
|
|
4235.0000 -65.48319 -62.62447 2.85872 2.16984 -62.59222 817.80176
|
|
4240.0000 -66.91261 -64.17127 2.74134 2.09015 -63.32696 735.01942
|
|
4245.0000 -65.57073 -62.57239 2.99834 2.11573 -63.09111 728.54884
|
|
4250.0000 -65.03877 -61.26045 3.77832 2.23277 -62.01195 861.13625
|
|
MELTING PROCESS: loop number 18 T-loop= 779.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 779.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.45373 -0.05045 1.64177
|
|
force_rgl> df(natom) 6.72025 -2.07757 -0.63500
|
|
4255.0000 -64.02815 -60.82570 3.20245 2.36775 -60.76726 920.87096
|
|
4260.0000 -64.75314 -61.99852 2.75462 2.26573 -61.70803 855.11458
|
|
4265.0000 -64.90499 -62.09560 2.80939 2.20311 -62.28542 827.96027
|
|
4270.0000 -65.97862 -63.56246 2.41616 2.12256 -63.02814 760.56763
|
|
4275.0000 -65.90167 -63.40411 2.49756 2.07219 -63.49257 686.04041
|
|
4280.0000 -66.25486 -63.75258 2.50228 2.07104 -63.50320 692.47294
|
|
4285.0000 -65.03600 -62.44816 2.58785 2.12855 -62.97291 714.44766
|
|
4290.0000 -66.08478 -63.84287 2.24190 2.10016 -63.23473 707.22971
|
|
4295.0000 -64.94169 -62.45989 2.48181 2.06744 -63.53637 690.75590
|
|
4300.0000 -64.66246 -61.94422 2.71825 2.26362 -61.72742 889.13149
|
|
4305.0000 -64.67851 -61.13163 3.54687 2.30459 -61.34965 903.91773
|
|
4310.0000 -64.84554 -62.34955 2.49600 2.25007 -61.85243 849.91048
|
|
4315.0000 -64.94804 -62.39974 2.54830 2.19965 -62.31729 838.14408
|
|
4320.0000 -65.01142 -62.27612 2.73530 2.21201 -62.20330 815.92338
|
|
4325.0000 -65.71289 -62.78638 2.92651 2.18485 -62.45375 801.38471
|
|
4330.0000 -65.95871 -63.80451 2.15420 2.14025 -62.86505 748.89918
|
|
4335.0000 -64.91163 -62.35272 2.55890 2.18401 -62.46154 754.59414
|
|
4340.0000 -66.22460 -62.27915 3.94545 2.20550 -62.26336 798.87643
|
|
4345.0000 -65.32559 -62.64082 2.68478 2.16970 -62.59346 781.95921
|
|
4350.0000 -66.41698 -64.22148 2.19550 2.06156 -63.59058 690.99916
|
|
4355.0000 -65.47978 -63.18746 2.29232 2.11972 -63.05432 764.38542
|
|
4360.0000 -65.06735 -61.84309 3.22426 2.19639 -62.34735 785.40367
|
|
4365.0000 -65.42019 -63.18999 2.23019 2.16385 -62.64738 747.92735
|
|
4370.0000 -64.61662 -62.08009 2.53652 2.20027 -62.31155 767.94504
|
|
4375.0000 -64.71773 -61.94905 2.76868 2.25721 -61.78657 807.12797
|
|
4380.0000 -65.65907 -62.34657 3.31251 2.20512 -62.26684 770.62973
|
|
4385.0000 -64.67734 -62.08640 2.59094 2.20615 -62.25741 796.25759
|
|
4390.0000 -64.23024 -61.09048 3.13977 2.25151 -61.83907 831.80906
|
|
4395.0000 -64.19042 -60.78389 3.40653 2.29002 -61.48403 849.81845
|
|
4400.0000 -64.84116 -62.05898 2.78218 2.30968 -61.30271 921.68828
|
|
4405.0000 -65.52089 -62.44546 3.07543 2.19572 -62.35358 778.65709
|
|
4410.0000 -65.78207 -63.15988 2.62219 2.17201 -62.57218 773.50354
|
|
4415.0000 -65.42922 -62.58947 2.83975 2.11005 -63.14348 758.25321
|
|
4420.0000 -66.03594 -62.40688 3.62907 2.16925 -62.59759 816.51636
|
|
4425.0000 -65.54194 -61.81853 3.72341 2.18983 -62.40782 803.18569
|
|
4430.0000 -63.93220 -60.62110 3.31109 2.29244 -61.46169 909.50833
|
|
4435.0000 -65.45270 -62.28532 3.16738 2.24158 -61.93063 798.71488
|
|
4440.0000 -64.97099 -62.59366 2.37734 2.20644 -62.25466 825.75574
|
|
4445.0000 -64.49834 -61.19524 3.30310 2.21314 -62.19289 827.27667
|
|
4450.0000 -64.93709 -61.25357 3.68353 2.31712 -61.23409 905.78186
|
|
4455.0000 -65.52773 -61.82228 3.70545 2.26776 -61.68930 880.58655
|
|
4460.0000 -65.00275 -62.23339 2.76936 2.25468 -61.80986 874.87689
|
|
4465.0000 -65.46329 -62.68693 2.77636 2.14193 -62.84953 742.34641
|
|
4470.0000 -64.66360 -62.46344 2.20016 2.23832 -61.96072 824.71354
|
|
4475.0000 -66.11731 -63.79638 2.32092 2.11916 -63.05952 733.95362
|
|
4480.0000 -65.88959 -63.72713 2.16246 2.02375 -63.93930 660.05316
|
|
4485.0000 -65.59497 -63.18571 2.40927 2.08130 -63.40855 690.74752
|
|
4490.0000 -65.48085 -62.33065 3.15020 2.10548 -63.18560 759.08904
|
|
4495.0000 -63.60503 -61.01736 2.58766 2.29173 -61.46827 923.17704
|
|
4500.0000 -64.98580 -60.17434 4.81145 2.33356 -61.08251 957.43944
|
|
MELTING PROCESS: loop number 19 T-loop= 804.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 804.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.03309 3.13735 0.82919
|
|
force_rgl> df(natom) -1.57190 -0.42937 -2.57194
|
|
4505.0000 -65.94192 -62.88068 3.06124 2.20610 -62.25781 836.18277
|
|
4510.0000 -65.47488 -62.16198 3.31290 2.19040 -62.40261 812.07747
|
|
4515.0000 -65.38187 -61.70767 3.67420 2.21337 -62.19080 822.11444
|
|
4520.0000 -65.33218 -61.51531 3.81687 2.29414 -61.44601 894.39956
|
|
4525.0000 -64.94383 -62.00286 2.94096 2.27248 -61.64573 932.53474
|
|
4530.0000 -65.73588 -62.72648 3.00941 2.20513 -62.26680 845.77674
|
|
4535.0000 -65.51294 -62.80235 2.71059 2.13875 -62.87883 750.74936
|
|
4540.0000 -65.45306 -62.53173 2.92133 2.16000 -62.68289 736.14237
|
|
4545.0000 -65.99588 -62.76095 3.23493 2.16416 -62.64459 803.27804
|
|
4550.0000 -65.74426 -62.35643 3.38784 2.23243 -62.01507 910.16754
|
|
4555.0000 -64.82230 -62.10023 2.72207 2.14108 -62.85740 747.26902
|
|
4560.0000 -65.60937 -63.03836 2.57101 2.12068 -63.04548 709.78570
|
|
4565.0000 -64.97336 -62.71891 2.25445 2.12415 -63.01347 722.63515
|
|
4570.0000 -64.15289 -61.52026 2.63263 2.28171 -61.56061 867.21987
|
|
4575.0000 -65.22238 -62.13676 3.08562 2.25790 -61.78015 872.01552
|
|
4580.0000 -65.21571 -62.24976 2.96594 2.18451 -62.45687 798.81724
|
|
4585.0000 -64.32809 -61.96633 2.36176 2.26390 -61.72491 878.79472
|
|
4590.0000 -66.50032 -64.24569 2.25463 2.13232 -62.93819 751.82848
|
|
4595.0000 -66.30422 -62.64132 3.66290 2.07857 -63.43376 705.50859
|
|
4600.0000 -66.17775 -63.55916 2.61859 2.12222 -63.03124 744.56853
|
|
4605.0000 -65.68919 -62.90152 2.78766 2.14573 -62.81452 770.17277
|
|
4610.0000 -65.16164 -62.17149 2.99015 2.22719 -62.06340 845.67591
|
|
4615.0000 -65.11358 -62.33348 2.78010 2.16436 -62.64272 781.94870
|
|
4620.0000 -65.21348 -62.36975 2.84373 2.13972 -62.86990 744.14673
|
|
4625.0000 -64.60969 -62.12626 2.48343 2.19708 -62.34098 743.34157
|
|
4630.0000 -65.66875 -62.84114 2.82761 2.16033 -62.67984 766.78383
|
|
4635.0000 -65.17728 -61.81710 3.36018 2.19242 -62.38397 756.19668
|
|
4640.0000 -65.02129 -62.40188 2.61941 2.18394 -62.46218 786.92094
|
|
4645.0000 -65.08916 -61.63114 3.45802 2.18596 -62.44352 837.47573
|
|
4650.0000 -65.62681 -63.62134 2.00547 2.24107 -61.93537 831.47888
|
|
4655.0000 -65.97128 -63.19778 2.77350 2.07751 -63.44352 715.55657
|
|
4660.0000 -66.02825 -63.42354 2.60471 2.11699 -63.07952 745.94205
|
|
4665.0000 -65.86171 -63.34773 2.51398 2.05758 -63.62731 696.79460
|
|
4670.0000 -66.38625 -63.77142 2.61483 2.06338 -63.57380 664.25837
|
|
4675.0000 -64.75289 -62.36947 2.38342 2.12401 -63.01480 744.20576
|
|
4680.0000 -65.73832 -63.00931 2.72901 2.18880 -62.41736 808.50620
|
|
4685.0000 -64.87268 -62.40562 2.46706 2.17995 -62.49899 797.69229
|
|
4690.0000 -64.89383 -62.23982 2.65401 2.18245 -62.47593 803.77355
|
|
4695.0000 -65.35380 -62.43548 2.91832 2.14114 -62.85685 781.75794
|
|
4700.0000 -65.19920 -62.35488 2.84431 2.20406 -62.27666 791.40782
|
|
4705.0000 -64.85299 -62.20077 2.65222 2.21280 -62.19606 770.04882
|
|
4710.0000 -65.77187 -63.48691 2.28496 2.18316 -62.46938 745.35899
|
|
4715.0000 -65.77077 -62.77311 2.99766 2.11687 -63.08063 794.43612
|
|
4720.0000 -64.92877 -61.46165 3.46712 2.21730 -62.15458 873.18372
|
|
4725.0000 -65.46350 -62.67566 2.78783 2.24101 -61.93596 890.36373
|
|
4730.0000 -65.84036 -63.23968 2.60067 2.14067 -62.86116 745.13448
|
|
4735.0000 -64.48787 -61.89230 2.59557 2.17213 -62.57104 788.45365
|
|
4740.0000 -64.48111 -62.25980 2.22131 2.25749 -61.78401 826.06987
|
|
4745.0000 -65.26452 -63.02068 2.24384 2.16756 -62.61321 721.44964
|
|
4750.0000 -65.42012 -61.76704 3.65308 2.13727 -62.89247 757.19937
|
|
MELTING PROCESS: loop number 20 T-loop= 829.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 829.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.06876 2.25268 -1.47601
|
|
force_rgl> df(natom) -1.36089 -2.74720 -1.97236
|
|
4755.0000 -65.07565 -61.39766 3.67799 2.30115 -61.38143 914.24928
|
|
4760.0000 -65.99595 -62.58411 3.41184 2.23988 -61.94634 849.11655
|
|
4765.0000 -66.02254 -62.99654 3.02600 2.11885 -63.06235 769.93529
|
|
4770.0000 -65.63715 -63.13277 2.50438 2.10808 -63.16167 739.23913
|
|
4775.0000 -64.59511 -60.64408 3.95103 2.26832 -61.68414 893.05501
|
|
4780.0000 -65.88155 -62.67032 3.21123 2.24372 -61.91090 882.75517
|
|
4785.0000 -65.06204 -62.62230 2.43974 2.18079 -62.49119 807.70555
|
|
4790.0000 -65.06077 -62.06413 2.99664 2.15161 -62.76029 754.99418
|
|
4795.0000 -65.72523 -63.15004 2.57519 2.16796 -62.60948 788.69741
|
|
4800.0000 -65.75041 -62.07884 3.67158 2.18327 -62.46831 798.23819
|
|
4805.0000 -65.63603 -62.75162 2.88441 2.14420 -62.82862 744.01291
|
|
4810.0000 -65.41109 -63.25910 2.15198 2.15260 -62.75115 756.23805
|
|
4815.0000 -65.83490 -62.38670 3.44819 2.15256 -62.75152 772.99474
|
|
4820.0000 -65.36502 -62.72352 2.64150 2.19451 -62.36473 808.16809
|
|
4825.0000 -65.22923 -62.29896 2.93027 2.17788 -62.51804 773.20168
|
|
4830.0000 -64.62604 -61.93637 2.68968 2.27324 -61.63876 835.46203
|
|
4835.0000 -64.89373 -60.95366 3.94007 2.31008 -61.29907 878.16945
|
|
4840.0000 -64.13762 -60.45652 3.68111 2.31973 -61.21007 884.34154
|
|
4845.0000 -63.79638 -60.44880 3.34758 2.44233 -60.07955 997.38169
|
|
4850.0000 -64.63717 -61.99338 2.64379 2.31424 -61.26071 898.09129
|
|
4855.0000 -64.58277 -61.28126 3.30151 2.29758 -61.41432 903.98238
|
|
4860.0000 -64.85250 -61.46470 3.38781 2.29523 -61.43595 880.73937
|
|
4865.0000 -65.15047 -61.74661 3.40386 2.28490 -61.53120 881.77742
|
|
4870.0000 -64.41659 -60.67405 3.74254 2.31442 -61.25900 926.94133
|
|
4875.0000 -65.41112 -62.39435 3.01677 2.28390 -61.54045 914.17180
|
|
4880.0000 -66.09867 -61.94124 4.15743 2.23668 -61.97587 841.65822
|
|
4885.0000 -66.34279 -63.15525 3.18754 2.13840 -62.88212 744.55523
|
|
4890.0000 -65.68585 -62.51063 3.17523 2.10396 -63.19966 756.16955
|
|
4895.0000 -65.45341 -62.21951 3.23390 2.19838 -62.32904 862.46026
|
|
4900.0000 -63.93429 -61.44756 2.48673 2.25401 -61.81607 906.01582
|
|
4905.0000 -64.47607 -61.25150 3.22458 2.35411 -60.89302 956.17810
|
|
4910.0000 -64.99441 -61.53123 3.46318 2.31992 -61.20831 885.11682
|
|
4915.0000 -63.80341 -60.64668 3.15673 2.35412 -60.89293 964.33778
|
|
4920.0000 -64.00039 -60.80376 3.19663 2.36354 -60.80612 991.44578
|
|
4925.0000 -64.73716 -61.72475 3.01242 2.33546 -61.06500 972.41022
|
|
4930.0000 -64.63382 -61.48092 3.15290 2.26573 -61.70796 868.15514
|
|
4935.0000 -64.08988 -60.88739 3.20249 2.35895 -60.84839 1014.48598
|
|
4940.0000 -65.16877 -62.43645 2.73232 2.22999 -62.03753 768.83943
|
|
4945.0000 -65.99302 -63.84785 2.14517 2.09864 -63.24875 719.97287
|
|
4950.0000 -64.90424 -62.86802 2.03622 2.09355 -63.29562 709.21104
|
|
4955.0000 -64.82195 -61.40721 3.41474 2.21349 -62.18966 856.01622
|
|
4960.0000 -66.43675 -63.39283 3.04392 2.20098 -62.30503 791.87464
|
|
4965.0000 -66.37752 -63.52476 2.85276 2.10758 -63.16631 761.71431
|
|
4970.0000 -64.26781 -61.99607 2.27173 2.11051 -63.13922 696.35651
|
|
4975.0000 -65.20959 -61.60299 3.60661 2.28620 -61.51922 865.25944
|
|
4980.0000 -64.21561 -60.83092 3.38469 2.38894 -60.57192 983.53531
|
|
4985.0000 -65.20698 -62.33620 2.87078 2.28759 -61.50639 880.84480
|
|
4990.0000 -65.07914 -62.09658 2.98257 2.16930 -62.59717 743.32871
|
|
4995.0000 -65.13791 -61.73648 3.40143 2.20864 -62.23439 843.54505
|
|
5000.0000 -63.99970 -61.67373 2.32597 2.25653 -61.79286 872.03257
|
|
MELTING PROCESS: loop number 21 T-loop= 854.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 854.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.88805 -2.77885 0.93888
|
|
force_rgl> df(natom) 0.78771 -4.44098 2.56405
|
|
5005.0000 -64.88251 -61.11041 3.77210 2.23300 -62.00975 852.32520
|
|
5010.0000 -64.18285 -61.72768 2.45516 2.26270 -61.73594 885.02534
|
|
5015.0000 -65.27913 -62.55499 2.72414 2.27042 -61.66479 842.30677
|
|
5020.0000 -65.62675 -61.95595 3.67080 2.25682 -61.79012 884.98557
|
|
5025.0000 -65.49832 -62.56057 2.93775 2.23888 -61.95558 852.31974
|
|
5030.0000 -65.67783 -62.69644 2.98139 2.17905 -62.50722 802.54147
|
|
5035.0000 -65.37855 -62.11225 3.26630 2.21273 -62.19668 834.39696
|
|
5040.0000 -65.24858 -61.85049 3.39809 2.25414 -61.81485 861.50045
|
|
5045.0000 -64.63531 -61.01494 3.62036 2.30920 -61.30713 916.61592
|
|
5050.0000 -63.79782 -60.49949 3.29832 2.35289 -60.90426 900.73956
|
|
5055.0000 -64.49908 -61.26351 3.23557 2.34445 -60.98213 971.92109
|
|
5060.0000 -64.24072 -61.25057 2.99015 2.30358 -61.35895 908.72743
|
|
5065.0000 -65.14725 -62.69362 2.45363 2.22980 -62.03926 840.48251
|
|
5070.0000 -65.31107 -62.44774 2.86333 2.19438 -62.36592 787.20520
|
|
5075.0000 -65.01233 -61.51298 3.49935 2.29631 -61.42603 895.53057
|
|
5080.0000 -64.60708 -61.80895 2.79813 2.29774 -61.41283 910.26337
|
|
5085.0000 -65.05410 -61.41560 3.63850 2.25970 -61.76356 829.05058
|
|
5090.0000 -63.83327 -60.86017 2.97310 2.33358 -61.08236 929.54060
|
|
5095.0000 -63.71090 -59.82161 3.88929 2.40783 -60.39767 985.41903
|
|
5100.0000 -64.53268 -61.17118 3.36150 2.43929 -60.10765 1018.77293
|
|
5105.0000 -64.51850 -61.16255 3.35595 2.32533 -61.15845 898.84980
|
|
5110.0000 -65.17001 -62.51647 2.65354 2.20338 -62.28295 800.78281
|
|
5115.0000 -64.78487 -61.00179 3.78308 2.24808 -61.87071 868.06139
|
|
5120.0000 -64.96253 -62.07253 2.89000 2.29000 -61.48424 906.48191
|
|
5125.0000 -64.00995 -61.34060 2.66935 2.20680 -62.25139 798.78472
|
|
5130.0000 -65.02832 -61.84788 3.18044 2.25307 -61.82475 849.75413
|
|
5135.0000 -65.20468 -61.76832 3.43635 2.27204 -61.64977 868.63701
|
|
5140.0000 -65.38231 -61.83403 3.54828 2.25138 -61.84028 853.44341
|
|
5145.0000 -65.03851 -61.78083 3.25768 2.23366 -62.00374 841.34867
|
|
5150.0000 -65.78534 -62.20143 3.58392 2.22835 -62.05267 839.89399
|
|
5155.0000 -64.89173 -61.85739 3.03434 2.21538 -62.17225 807.00822
|
|
5160.0000 -65.67412 -62.67234 3.00178 2.15941 -62.68839 832.75553
|
|
5165.0000 -65.48701 -61.88415 3.60286 2.16790 -62.61005 786.92128
|
|
5170.0000 -65.39359 -62.68241 2.71118 2.20919 -62.22938 829.75421
|
|
5175.0000 -66.57269 -64.21206 2.36064 2.02691 -63.91011 663.55637
|
|
5180.0000 -65.40170 -62.79231 2.60939 2.07971 -63.42328 748.01489
|
|
5185.0000 -64.23548 -62.00496 2.23051 2.18895 -62.41601 798.85551
|
|
5190.0000 -65.18654 -61.83371 3.35284 2.21953 -62.13404 835.56502
|
|
5195.0000 -64.68120 -61.72947 2.95173 2.22750 -62.06054 825.73314
|
|
5200.0000 -64.19239 -61.68390 2.50849 2.27433 -61.62871 901.00402
|
|
5205.0000 -64.12478 -60.66030 3.46448 2.34406 -60.98569 939.88566
|
|
5210.0000 -63.53359 -60.81073 2.72286 2.37387 -60.71087 961.10651
|
|
5215.0000 -63.60647 -60.12508 3.48139 2.37997 -60.65456 923.26021
|
|
5220.0000 -64.39578 -61.00593 3.38985 2.45236 -59.98708 982.29166
|
|
5225.0000 -65.22892 -62.44340 2.78552 2.27373 -61.63426 858.17845
|
|
5230.0000 -64.39415 -61.46979 2.92436 2.24544 -61.89506 843.97067
|
|
5235.0000 -65.14395 -62.01428 3.12967 2.25254 -61.82957 864.18803
|
|
5240.0000 -63.98560 -61.36548 2.62012 2.21347 -62.18988 816.69864
|
|
5245.0000 -64.14834 -60.62331 3.52503 2.35050 -60.92631 959.37105
|
|
5250.0000 -65.11864 -61.28003 3.83861 2.31611 -61.24341 932.05877
|
|
MELTING PROCESS: loop number 22 T-loop= 879.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 879.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38593 0.57005 0.50415
|
|
force_rgl> df(natom) -1.42106 -2.50979 0.85200
|
|
5255.0000 -64.89331 -61.13386 3.75945 2.30750 -61.32288 912.90410
|
|
5260.0000 -64.42309 -61.42301 3.00008 2.32178 -61.19114 879.82452
|
|
5265.0000 -64.52250 -61.33116 3.19134 2.33126 -61.10377 904.19350
|
|
5270.0000 -64.11279 -60.98968 3.12311 2.28621 -61.51919 901.29577
|
|
5275.0000 -65.39343 -62.22456 3.16887 2.25381 -61.81792 864.94714
|
|
5280.0000 -66.10944 -63.02008 3.08936 2.20852 -62.23549 800.22696
|
|
5285.0000 -63.84139 -61.21544 2.62594 2.22782 -62.05756 863.15470
|
|
5290.0000 -64.35002 -61.29366 3.05635 2.31717 -61.23371 894.95507
|
|
5295.0000 -65.04901 -62.63982 2.40919 2.23377 -62.00268 801.56929
|
|
5300.0000 -65.97857 -62.86645 3.11212 2.15682 -62.71223 763.40508
|
|
5305.0000 -64.71111 -61.75494 2.95617 2.26501 -61.71466 869.16985
|
|
5310.0000 -65.34318 -62.31550 3.02768 2.27193 -61.65084 873.23573
|
|
5315.0000 -63.67163 -60.43261 3.23903 2.24254 -61.92185 831.30835
|
|
5320.0000 -64.56440 -60.93095 3.63345 2.39509 -60.51519 1018.22474
|
|
5325.0000 -63.85632 -61.23054 2.62578 2.35833 -60.85417 902.79439
|
|
5330.0000 -64.42876 -61.67288 2.75588 2.28033 -61.57334 836.32452
|
|
5335.0000 -63.64379 -60.48703 3.15675 2.33467 -61.07233 948.83272
|
|
5340.0000 -65.69137 -61.98031 3.71106 2.35022 -60.92890 956.66472
|
|
5345.0000 -64.97202 -62.29775 2.67426 2.25316 -61.82390 834.46446
|
|
5350.0000 -65.19225 -61.29178 3.90047 2.28409 -61.53872 898.28135
|
|
5355.0000 -64.33899 -61.02665 3.31234 2.30865 -61.31222 927.72156
|
|
5360.0000 -65.86240 -62.82913 3.03326 2.24443 -61.90444 835.17873
|
|
5365.0000 -64.74816 -61.56756 3.18059 2.24075 -61.93834 853.52999
|
|
5370.0000 -65.80033 -62.11167 3.68866 2.25324 -61.82315 883.37041
|
|
5375.0000 -66.27655 -63.24840 3.02815 2.19330 -62.37585 811.72917
|
|
5380.0000 -65.71362 -63.13577 2.57785 2.14509 -62.82036 778.32488
|
|
5385.0000 -66.02920 -62.79012 3.23908 2.09881 -63.24713 749.66888
|
|
5390.0000 -65.37324 -62.68364 2.68960 2.16157 -62.66848 811.11167
|
|
5395.0000 -64.15815 -61.73940 2.41876 2.24434 -61.90520 823.51407
|
|
5400.0000 -63.41755 -60.62687 2.79068 2.31621 -61.24255 894.17441
|
|
5405.0000 -64.51114 -61.13569 3.37546 2.37943 -60.65958 958.93799
|
|
5410.0000 -64.32230 -61.76740 2.55490 2.28155 -61.56213 887.44663
|
|
5415.0000 -65.80061 -62.48494 3.31568 2.29136 -61.47166 903.65022
|
|
5420.0000 -65.05515 -62.12543 2.92973 2.14866 -62.78744 721.12727
|
|
5425.0000 -64.15400 -60.76121 3.39279 2.28715 -61.51047 889.48002
|
|
5430.0000 -64.16442 -61.15020 3.01422 2.41075 -60.37077 974.11642
|
|
5435.0000 -64.85351 -62.21533 2.63818 2.16247 -62.66010 763.06005
|
|
5440.0000 -64.87987 -61.12253 3.75734 2.28804 -61.50225 905.17357
|
|
5445.0000 -65.02360 -61.96972 3.05388 2.28147 -61.56284 905.39422
|
|
5450.0000 -65.21419 -62.36464 2.84956 2.18267 -62.47390 827.34641
|
|
5455.0000 -64.72095 -61.86758 2.85337 2.18677 -62.43604 779.11614
|
|
5460.0000 -65.04020 -61.42749 3.61272 2.31538 -61.25014 920.82783
|
|
5465.0000 -65.29147 -61.83449 3.45697 2.27826 -61.59242 914.22733
|
|
5470.0000 -65.48274 -62.22302 3.25972 2.24419 -61.90666 890.80646
|
|
5475.0000 -65.65333 -61.65675 3.99658 2.19420 -62.36755 836.17793
|
|
5480.0000 -64.99142 -61.96595 3.02546 2.22882 -62.04829 831.60065
|
|
5485.0000 -64.68971 -61.56358 3.12612 2.35300 -60.90325 954.37964
|
|
5490.0000 -63.76296 -60.86986 2.89310 2.32765 -61.13701 906.10800
|
|
5495.0000 -64.68714 -61.20378 3.48337 2.34823 -60.94724 941.19882
|
|
5500.0000 -65.26459 -63.12939 2.13520 2.24455 -61.90326 857.49777
|
|
MELTING PROCESS: loop number 23 T-loop= 904.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 904.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.31088 1.81052 0.01147
|
|
force_rgl> df(natom) 0.34072 -1.31420 -0.96820
|
|
5505.0000 -66.26258 -62.27481 3.98777 2.17841 -62.51317 828.51192
|
|
5510.0000 -65.64611 -62.19210 3.45401 2.21254 -62.19841 815.14147
|
|
5515.0000 -64.97627 -62.04088 2.93539 2.23332 -62.00688 837.42454
|
|
5520.0000 -64.61012 -61.65405 2.95607 2.24400 -61.90833 881.89540
|
|
5525.0000 -65.30301 -61.85950 3.44351 2.23089 -62.02928 843.71037
|
|
5530.0000 -64.91539 -61.95684 2.95855 2.22126 -62.11801 852.29773
|
|
5535.0000 -64.36618 -61.63455 2.73162 2.28909 -61.49262 902.10452
|
|
5540.0000 -64.87772 -62.26837 2.60935 2.20105 -62.30436 828.10901
|
|
5545.0000 -64.13147 -60.80312 3.32835 2.30791 -61.31902 912.70882
|
|
5550.0000 -65.17496 -61.66108 3.51388 2.33923 -61.03028 916.70851
|
|
5555.0000 -64.17056 -60.35156 3.81899 2.27646 -61.60902 822.51221
|
|
5560.0000 -63.75161 -59.80684 3.94477 2.33519 -61.06749 967.77990
|
|
5565.0000 -63.42325 -59.55250 3.87075 2.50546 -59.49744 1116.55559
|
|
5570.0000 -63.64834 -59.55253 4.09580 2.45746 -59.94004 1026.08787
|
|
5575.0000 -64.27328 -60.58045 3.69282 2.44867 -60.02112 1017.70565
|
|
5580.0000 -65.52005 -61.78234 3.73772 2.29140 -61.47127 931.90211
|
|
5585.0000 -65.36130 -62.15226 3.20904 2.23082 -62.02989 862.39723
|
|
5590.0000 -64.53507 -62.31810 2.21697 2.20833 -62.23730 803.81840
|
|
5595.0000 -64.38067 -61.04634 3.33433 2.25404 -61.81579 826.36871
|
|
5600.0000 -64.61170 -61.76263 2.84907 2.28135 -61.56398 866.72463
|
|
5605.0000 -65.07929 -62.13136 2.94793 2.23696 -61.97324 869.96780
|
|
5610.0000 -64.81319 -61.64826 3.16492 2.23619 -61.98042 879.91771
|
|
5615.0000 -64.38876 -61.21004 3.17872 2.34731 -60.95571 959.13660
|
|
5620.0000 -66.54728 -63.42580 3.12148 2.24937 -61.85886 902.73869
|
|
5625.0000 -64.10309 -60.86951 3.23358 2.20611 -62.25773 858.90783
|
|
5630.0000 -65.29562 -61.35016 3.94546 2.35012 -60.92983 945.52940
|
|
5635.0000 -63.09632 -58.86721 4.22911 2.40818 -60.39448 978.17106
|
|
5640.0000 -64.41274 -60.74580 3.66695 2.44620 -60.04391 1101.36983
|
|
5645.0000 -63.86036 -60.92783 2.93253 2.34784 -60.95085 961.12883
|
|
5650.0000 -64.86361 -61.06919 3.79442 2.31215 -61.27994 841.88141
|
|
5655.0000 -63.76336 -60.68375 3.07961 2.31200 -61.28135 874.24160
|
|
5660.0000 -64.61139 -61.05885 3.55254 2.38577 -60.60111 982.63578
|
|
5665.0000 -64.84126 -62.01189 2.82937 2.24876 -61.86445 883.86297
|
|
5670.0000 -64.26208 -61.66379 2.59829 2.23793 -61.96430 858.25826
|
|
5675.0000 -65.83996 -62.55333 3.28663 2.17668 -62.52909 833.17835
|
|
5680.0000 -65.14992 -61.99917 3.15075 2.17337 -62.55960 786.48049
|
|
5685.0000 -64.00318 -60.31715 3.68602 2.33881 -61.03409 980.69616
|
|
5690.0000 -63.86485 -61.25672 2.60813 2.41860 -60.29844 1023.12899
|
|
5695.0000 -64.18445 -61.27540 2.90905 2.32572 -61.15483 874.39018
|
|
5700.0000 -63.56111 -60.61531 2.94580 2.30488 -61.34697 927.05353
|
|
5705.0000 -64.54994 -61.88943 2.66051 2.33241 -61.09318 912.87276
|
|
5710.0000 -65.07885 -62.46029 2.61856 2.25135 -61.84062 849.23637
|
|
5715.0000 -65.43359 -62.60936 2.82424 2.18885 -62.41693 791.70474
|
|
5720.0000 -65.45213 -61.85236 3.59976 2.21297 -62.19450 819.11502
|
|
5725.0000 -63.77968 -60.06380 3.71588 2.27895 -61.58607 898.27969
|
|
5730.0000 -63.46998 -60.68924 2.78075 2.38899 -60.57145 940.12447
|
|
5735.0000 -64.15222 -61.42728 2.72495 2.38189 -60.63686 985.52748
|
|
5740.0000 -64.95975 -62.15838 2.80137 2.32846 -61.12955 940.07987
|
|
5745.0000 -65.39971 -62.34415 3.05556 2.26607 -61.70483 857.03978
|
|
5750.0000 -65.90360 -62.72512 3.17847 2.16570 -62.63035 787.55547
|
|
MELTING PROCESS: loop number 24 T-loop= 929.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 929.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.20186 2.60749 4.25074
|
|
force_rgl> df(natom) -2.18196 -0.77535 2.72339
|
|
5755.0000 -66.05320 -63.25023 2.80296 2.09504 -63.28194 702.45992
|
|
5760.0000 -65.20639 -62.02165 3.18474 2.20864 -62.23442 833.81608
|
|
5765.0000 -64.48941 -61.87711 2.61231 2.21102 -62.21243 872.43720
|
|
5770.0000 -65.34395 -61.74168 3.60227 2.25675 -61.79078 862.67276
|
|
5775.0000 -65.14204 -61.75771 3.38432 2.30563 -61.34005 937.48226
|
|
5780.0000 -65.26865 -61.71727 3.55138 2.22022 -62.12763 835.40576
|
|
5785.0000 -64.80297 -61.65516 3.14781 2.22803 -62.05564 808.88380
|
|
5790.0000 -64.21293 -60.66253 3.55040 2.29781 -61.41216 939.19645
|
|
5795.0000 -63.97469 -60.92593 3.04877 2.35190 -60.91342 946.31179
|
|
5800.0000 -63.96114 -60.05713 3.90401 2.41095 -60.36890 939.12424
|
|
5805.0000 -64.07763 -60.38485 3.69278 2.35479 -60.88682 990.91765
|
|
5810.0000 -64.90288 -60.95758 3.94529 2.36657 -60.77814 925.19455
|
|
5815.0000 -64.25287 -61.17441 3.07846 2.31108 -61.28984 893.70407
|
|
5820.0000 -63.71106 -60.06151 3.64955 2.38971 -60.56478 991.24926
|
|
5825.0000 -63.36828 -59.56620 3.80208 2.43068 -60.18704 1045.78629
|
|
5830.0000 -63.19057 -60.28313 2.90744 2.49492 -59.59467 1055.62660
|
|
5835.0000 -64.43075 -60.43441 3.99633 2.36987 -60.74774 950.80017
|
|
5840.0000 -65.11100 -61.98091 3.13009 2.30135 -61.37953 901.48488
|
|
5845.0000 -64.82664 -62.24636 2.58027 2.19629 -62.34832 789.06712
|
|
5850.0000 -65.28860 -61.68842 3.60019 2.25988 -61.76194 918.63118
|
|
5855.0000 -64.59082 -60.61595 3.97488 2.32307 -61.17925 887.64545
|
|
5860.0000 -64.48995 -60.51129 3.97866 2.36358 -60.80569 997.72202
|
|
5865.0000 -64.32372 -61.14142 3.18229 2.34683 -60.96017 974.95887
|
|
5870.0000 -63.07172 -59.83158 3.24014 2.37220 -60.72621 964.51838
|
|
5875.0000 -64.44941 -60.96795 3.48146 2.35316 -60.90181 923.09873
|
|
5880.0000 -65.12084 -61.38326 3.73758 2.32663 -61.14640 928.27796
|
|
5885.0000 -63.98906 -61.17409 2.81497 2.25385 -61.81753 885.13206
|
|
5890.0000 -64.62701 -61.38283 3.24419 2.34658 -60.96245 936.51995
|
|
5895.0000 -64.89127 -61.52805 3.36322 2.28876 -61.49562 931.90207
|
|
5900.0000 -65.71237 -62.12718 3.58519 2.21424 -62.18276 798.75058
|
|
5905.0000 -65.42410 -62.93621 2.48789 2.21882 -62.14057 848.87597
|
|
5910.0000 -65.48270 -62.12007 3.36263 2.17104 -62.58115 801.84119
|
|
5915.0000 -64.25701 -61.53703 2.71997 2.28391 -61.54036 912.81509
|
|
5920.0000 -64.72015 -61.87493 2.84522 2.25694 -61.78904 838.16597
|
|
5925.0000 -65.46438 -61.61732 3.84707 2.21455 -62.17994 831.20811
|
|
5930.0000 -63.10929 -60.31702 2.79228 2.44473 -60.05748 1018.99045
|
|
5935.0000 -64.81876 -62.19425 2.62451 2.31506 -61.25317 905.11027
|
|
5940.0000 -64.29055 -61.06133 3.22922 2.25734 -61.78537 890.51742
|
|
5945.0000 -65.15836 -62.31971 2.83865 2.24417 -61.90678 807.19497
|
|
5950.0000 -64.19102 -61.75414 2.43687 2.24433 -61.90528 845.76757
|
|
5955.0000 -64.57008 -61.66106 2.90901 2.26804 -61.68666 879.61806
|
|
5960.0000 -64.12944 -60.94146 3.18798 2.27995 -61.57684 889.47643
|
|
5965.0000 -65.77347 -62.51788 3.25559 2.24088 -61.93713 872.31215
|
|
5970.0000 -66.12356 -64.18658 1.93699 2.15426 -62.73585 750.64242
|
|
5975.0000 -65.92016 -63.38524 2.53492 2.05176 -63.68099 654.12318
|
|
5980.0000 -65.51099 -62.89456 2.61643 2.11501 -63.09780 719.01030
|
|
5985.0000 -65.39596 -63.09562 2.30034 2.13273 -62.93434 725.13580
|
|
5990.0000 -65.09368 -61.99029 3.10339 2.21654 -62.16160 793.69418
|
|
5995.0000 -65.06792 -62.03284 3.03508 2.23592 -61.98289 829.77504
|
|
6000.0000 -64.62017 -62.65994 1.96023 2.19508 -62.35941 786.55602
|
|
MELTING PROCESS: loop number 25 T-loop= 954.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 954.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.61317 0.34883 -0.27404
|
|
force_rgl> df(natom) -1.23140 -3.73644 1.05651
|
|
6005.0000 -65.38190 -62.64086 2.74103 2.17624 -62.53313 746.99648
|
|
6010.0000 -65.07490 -62.06615 3.00875 2.22163 -62.11465 846.26884
|
|
6015.0000 -65.63723 -62.06744 3.56979 2.23919 -61.95274 857.12700
|
|
6020.0000 -64.99977 -61.75125 3.24851 2.28281 -61.55051 928.36053
|
|
6025.0000 -64.36420 -61.45571 2.90849 2.24670 -61.88347 852.47173
|
|
6030.0000 -64.80664 -61.75594 3.05070 2.28398 -61.53970 920.87807
|
|
6035.0000 -63.73170 -60.20844 3.52326 2.38849 -60.57601 988.44789
|
|
6040.0000 -63.68883 -59.39012 4.29871 2.48855 -59.65338 1033.35977
|
|
6045.0000 -63.57189 -59.53745 4.03444 2.47734 -59.75672 1038.92765
|
|
6050.0000 -63.69006 -59.67817 4.01189 2.52242 -59.34110 1064.75416
|
|
6055.0000 -63.20227 -59.25212 3.95016 2.44918 -60.01640 1013.56073
|
|
6060.0000 -62.94827 -59.76899 3.17928 2.52880 -59.28229 1117.94679
|
|
6065.0000 -64.18203 -60.43240 3.74963 2.38316 -60.62521 967.57068
|
|
6070.0000 -63.50416 -60.65136 2.85280 2.43402 -60.15621 1063.65238
|
|
6075.0000 -63.82020 -60.50066 3.31954 2.41589 -60.32339 981.50118
|
|
6080.0000 -63.88474 -60.55760 3.32714 2.42405 -60.24817 1035.30656
|
|
6085.0000 -65.24725 -61.91311 3.33415 2.32321 -61.17794 963.05286
|
|
6090.0000 -65.69756 -61.08113 4.61643 2.30578 -61.33871 913.65216
|
|
6095.0000 -65.00334 -61.62699 3.37634 2.34495 -60.97748 976.81837
|
|
6100.0000 -65.84124 -62.44723 3.39401 2.22236 -62.10788 899.96866
|
|
6105.0000 -64.22861 -60.87859 3.35002 2.26871 -61.68053 896.23814
|
|
6110.0000 -64.41413 -61.56467 2.84946 2.31368 -61.26587 903.60179
|
|
6115.0000 -64.44294 -61.55937 2.88357 2.22783 -62.05751 820.43807
|
|
6120.0000 -65.76251 -61.87331 3.88920 2.24198 -61.92696 859.59771
|
|
6125.0000 -64.64048 -61.54927 3.09122 2.28391 -61.54032 888.61581
|
|
6130.0000 -64.15198 -61.21139 2.94060 2.32716 -61.14155 925.55471
|
|
6135.0000 -65.50891 -62.03855 3.47036 2.27711 -61.60310 894.10196
|
|
6140.0000 -65.17280 -61.41590 3.75690 2.22374 -62.09521 854.23629
|
|
6145.0000 -64.42689 -61.08129 3.34560 2.33953 -61.02745 944.79363
|
|
6150.0000 -62.45927 -58.65453 3.80474 2.41103 -60.36816 1033.66707
|
|
6155.0000 -62.77231 -58.39682 4.37549 2.59801 -58.64407 1192.51699
|
|
6160.0000 -62.63528 -58.48562 4.14966 2.59055 -58.71282 1175.29116
|
|
6165.0000 -62.63718 -57.77617 4.86101 2.66141 -58.05947 1226.64111
|
|
6170.0000 -63.35062 -60.11424 3.23637 2.50341 -59.51637 1138.79867
|
|
6175.0000 -63.30595 -60.28731 3.01864 2.40483 -60.42533 1004.58725
|
|
6180.0000 -63.61819 -61.03007 2.58811 2.44651 -60.04104 1037.81933
|
|
6185.0000 -64.89083 -61.13795 3.75288 2.32846 -61.12956 919.42787
|
|
6190.0000 -64.81846 -61.53295 3.28552 2.33912 -61.03129 967.25201
|
|
6195.0000 -63.93819 -60.00386 3.93433 2.37523 -60.69832 988.41983
|
|
6200.0000 -63.63905 -59.73122 3.90783 2.45340 -59.97754 1078.24109
|
|
6205.0000 -63.73348 -59.88866 3.84482 2.43174 -60.17723 995.60545
|
|
6210.0000 -64.48262 -60.36230 4.12032 2.44175 -60.08494 1016.11383
|
|
6215.0000 -64.19670 -60.69452 3.50218 2.39288 -60.53552 994.02267
|
|
6220.0000 -63.23644 -59.99288 3.24356 2.37720 -60.68017 1031.32702
|
|
6225.0000 -62.43221 -58.83906 3.59315 2.49999 -59.54796 1077.10177
|
|
6230.0000 -64.37788 -60.65401 3.72386 2.37354 -60.71388 940.80520
|
|
6235.0000 -62.96812 -59.84987 3.11825 2.39535 -60.51276 969.43883
|
|
6240.0000 -64.18357 -60.09071 4.09286 2.50168 -59.53231 1077.10332
|
|
6245.0000 -64.22548 -60.07216 4.15331 2.43407 -60.15573 1015.53279
|
|
6250.0000 -64.97893 -61.05308 3.92585 2.34845 -60.94521 932.52160
|
|
MELTING PROCESS: loop number 26 T-loop= 979.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 979.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.72583 0.55843 -1.63589
|
|
force_rgl> df(natom) -1.96326 -0.42366 2.62266
|
|
6255.0000 -64.09888 -60.60796 3.49092 2.33014 -61.11409 962.46135
|
|
6260.0000 -64.14158 -60.66705 3.47453 2.39977 -60.47201 1007.75652
|
|
6265.0000 -64.70986 -61.47669 3.23316 2.31167 -61.28440 899.83215
|
|
6270.0000 -64.24494 -60.35856 3.88638 2.32918 -61.12296 929.30085
|
|
6275.0000 -63.87136 -60.53480 3.33656 2.42680 -60.22281 1038.95667
|
|
6280.0000 -63.86371 -59.90499 3.95872 2.43369 -60.15928 1029.52153
|
|
6285.0000 -64.09022 -60.84103 3.24919 2.44871 -60.02079 1024.50916
|
|
6290.0000 -63.85389 -60.97846 2.87543 2.35997 -60.83900 913.60000
|
|
6295.0000 -65.35019 -61.93545 3.41474 2.30951 -61.30427 890.10894
|
|
6300.0000 -64.07569 -60.38126 3.69443 2.42640 -60.22648 1048.79053
|
|
6305.0000 -63.75304 -60.51848 3.23456 2.38938 -60.56782 974.31227
|
|
6310.0000 -64.17809 -60.70588 3.47221 2.43733 -60.12567 1051.33312
|
|
6315.0000 -63.26077 -60.18113 3.07965 2.42643 -60.22617 1080.63651
|
|
6320.0000 -63.87392 -60.77224 3.10167 2.37002 -60.74638 1015.79487
|
|
6325.0000 -63.98847 -60.98673 3.00174 2.33145 -61.10203 977.10620
|
|
6330.0000 -64.63210 -61.36493 3.26717 2.33391 -61.07928 911.02108
|
|
6335.0000 -64.58089 -61.09798 3.48290 2.29018 -61.48258 894.40770
|
|
6340.0000 -64.20748 -60.85208 3.35539 2.30991 -61.30059 889.45856
|
|
6345.0000 -63.47561 -59.65868 3.81693 2.39860 -60.48280 949.04417
|
|
6350.0000 -64.80482 -60.97744 3.82738 2.45264 -59.98453 980.39396
|
|
6355.0000 -64.25707 -61.32966 2.92741 2.27644 -61.60920 896.19794
|
|
6360.0000 -64.20025 -61.30153 2.89872 2.26603 -61.70520 820.15700
|
|
6365.0000 -64.70303 -60.47620 4.22683 2.30810 -61.31734 906.90410
|
|
6370.0000 -63.72741 -60.65034 3.07707 2.43521 -60.14525 1033.60774
|
|
6375.0000 -64.05052 -59.62705 4.42347 2.41412 -60.33972 971.08212
|
|
6380.0000 -62.79124 -59.74414 3.04710 2.52401 -59.32640 1127.05776
|
|
6385.0000 -63.10597 -59.77339 3.33258 2.46646 -59.85713 1007.87779
|
|
6390.0000 -64.72088 -61.09521 3.62567 2.42986 -60.19453 1063.29173
|
|
6395.0000 -63.57714 -59.86102 3.71612 2.34072 -61.01651 920.61121
|
|
6400.0000 -63.67739 -60.06936 3.60804 2.48759 -59.66227 1073.17934
|
|
6405.0000 -62.95176 -59.22138 3.73038 2.47324 -59.79460 1048.93795
|
|
6410.0000 -63.41188 -59.07722 4.33466 2.55355 -59.05406 1109.95287
|
|
6415.0000 -63.86934 -59.94260 3.92674 2.50725 -59.48100 1029.94404
|
|
6420.0000 -63.04541 -59.82199 3.22342 2.39937 -60.47574 989.92837
|
|
6425.0000 -63.08131 -59.98025 3.10106 2.45780 -59.93695 1004.22165
|
|
6430.0000 -63.13887 -60.52131 2.61756 2.45660 -59.94804 982.63155
|
|
6435.0000 -64.75099 -60.35900 4.39200 2.44479 -60.05693 1053.06733
|
|
6440.0000 -64.12830 -59.71785 4.41045 2.49171 -59.62422 1062.75682
|
|
6445.0000 -63.81549 -60.46591 3.34958 2.45491 -59.96362 989.07161
|
|
6450.0000 -63.63263 -59.27881 4.35383 2.46901 -59.83356 989.30638
|
|
6455.0000 -63.06962 -59.24798 3.82164 2.56702 -58.92984 1102.63406
|
|
6460.0000 -64.72451 -60.99298 3.73153 2.50714 -59.48194 1149.16424
|
|
6465.0000 -64.61314 -61.32667 3.28647 2.37796 -60.67309 969.69586
|
|
6470.0000 -63.85395 -59.97042 3.88352 2.34468 -60.98003 929.54539
|
|
6475.0000 -63.73157 -59.64211 4.08946 2.46651 -59.85666 1055.24595
|
|
6480.0000 -64.03192 -60.79337 3.23855 2.41159 -60.36300 1013.31067
|
|
6485.0000 -64.84883 -62.17135 2.67748 2.33868 -61.03535 918.92606
|
|
6490.0000 -64.90199 -61.67931 3.22268 2.22937 -62.04326 878.64354
|
|
6495.0000 -64.40135 -60.42038 3.98097 2.40454 -60.42806 979.50680
|
|
6500.0000 -63.04407 -59.13548 3.90859 2.44587 -60.04699 1048.25928
|
|
MELTING PROCESS: loop number 27 T-loop= 1004.0000000000000
|
|
main_MD> interactions number 27 at Temperature= 1004.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.43870 0.79455 -8.80208
|
|
force_rgl> df(natom) 11.84827 1.86701 -0.92257
|
|
6505.0000 -62.71317 -58.53247 4.18070 2.58785 -58.73777 1115.56808
|
|
6510.0000 -64.29263 -60.24551 4.04712 2.51566 -59.40344 1120.06307
|
|
6515.0000 -63.46775 -59.63126 3.83649 2.48455 -59.69028 1117.40676
|
|
6520.0000 -63.85597 -60.12499 3.73097 2.50087 -59.53983 1079.48433
|
|
6525.0000 -63.62108 -59.17381 4.44727 2.48527 -59.68366 1095.77385
|
|
6530.0000 -64.24808 -61.26838 2.97971 2.41442 -60.33695 1010.46000
|
|
6535.0000 -63.72016 -60.26399 3.45617 2.35977 -60.84091 881.88901
|
|
6540.0000 -64.29434 -61.61086 2.68348 2.35452 -60.88926 943.64592
|
|
6545.0000 -63.71892 -59.88223 3.83669 2.45157 -59.99438 1022.93729
|
|
6550.0000 -63.38519 -59.03994 4.34524 2.52731 -59.29600 1092.62999
|
|
6555.0000 -65.14801 -60.69344 4.45457 2.48289 -59.70556 1055.01154
|
|
6560.0000 -63.72191 -60.48066 3.24125 2.34357 -60.99025 950.57832
|
|
6565.0000 -64.11549 -61.26013 2.85535 2.36435 -60.79864 936.83894
|
|
6570.0000 -65.00179 -62.13908 2.86271 2.25361 -61.81978 888.69369
|
|
6575.0000 -65.90760 -62.13699 3.77061 2.22967 -62.04047 903.00037
|
|
6580.0000 -64.17655 -61.30190 2.87465 2.26451 -61.71928 899.06173
|
|
6585.0000 -63.68871 -60.76620 2.92251 2.34329 -60.99282 927.58421
|
|
6590.0000 -63.61539 -60.33284 3.28255 2.42777 -60.21381 1003.55185
|
|
6595.0000 -64.09906 -61.24957 2.84949 2.35685 -60.86776 919.33078
|
|
6600.0000 -64.47267 -60.81703 3.65565 2.28320 -61.54693 901.82426
|
|
6605.0000 -63.33815 -59.12794 4.21021 2.49597 -59.58499 1103.48017
|
|
6610.0000 -62.72691 -58.38332 4.34359 2.60409 -58.58806 1131.83700
|
|
6615.0000 -64.18885 -60.38573 3.80312 2.50909 -59.46399 1101.68384
|
|
6620.0000 -64.18996 -60.38650 3.80347 2.40507 -60.42313 1037.33608
|
|
6625.0000 -64.21979 -60.66064 3.55915 2.33845 -61.03744 957.42701
|
|
6630.0000 -63.82385 -59.99117 3.83269 2.45279 -59.98314 1006.45811
|
|
6635.0000 -64.45757 -61.13658 3.32099 2.41698 -60.31335 982.84452
|
|
6640.0000 -64.02266 -60.55977 3.46289 2.40549 -60.41929 1004.47049
|
|
6645.0000 -63.97547 -60.35984 3.61564 2.37013 -60.74532 930.61834
|
|
6650.0000 -64.73751 -61.32318 3.41433 2.33294 -61.08823 947.54119
|
|
6655.0000 -64.26533 -60.29156 3.97377 2.39303 -60.53422 1059.20816
|
|
6660.0000 -63.15713 -59.76270 3.39444 2.49908 -59.55629 1076.01115
|
|
6665.0000 -64.61203 -60.70295 3.90909 2.42825 -60.20941 1080.15693
|
|
6670.0000 -64.14626 -60.38457 3.76169 2.40823 -60.39399 1019.25263
|
|
6675.0000 -64.53476 -60.86748 3.66728 2.35519 -60.88305 977.55162
|
|
6680.0000 -62.30230 -58.37024 3.93207 2.49037 -59.63666 1048.36894
|
|
6685.0000 -63.06042 -59.59287 3.46755 2.49486 -59.59522 997.00929
|
|
6690.0000 -64.23413 -60.73738 3.49675 2.43244 -60.17083 1033.43062
|
|
6695.0000 -64.37815 -60.58976 3.78839 2.37877 -60.66569 992.24713
|
|
6700.0000 -63.74170 -60.49106 3.25064 2.35522 -60.88282 990.87036
|
|
6705.0000 -64.38287 -59.84898 4.53388 2.37183 -60.72967 982.21047
|
|
6710.0000 -63.60755 -60.50885 3.09870 2.40843 -60.39222 995.58860
|
|
6715.0000 -64.81167 -61.66876 3.14290 2.32684 -61.14455 931.51231
|
|
6720.0000 -64.41370 -61.51870 2.89500 2.33394 -61.07902 880.63705
|
|
6725.0000 -63.18089 -60.38913 2.79176 2.29441 -61.44355 873.17263
|
|
6730.0000 -64.25296 -60.77275 3.48021 2.38907 -60.57065 951.18301
|
|
6735.0000 -63.81329 -60.17674 3.63655 2.43197 -60.17514 1099.63947
|
|
6740.0000 -64.65541 -61.43040 3.22501 2.36793 -60.76560 963.18385
|
|
6745.0000 -62.85459 -60.47220 2.38238 2.31991 -61.20837 930.05990
|
|
6750.0000 -64.51780 -62.46796 2.04984 2.29387 -61.44851 882.67019
|
|
MELTING PROCESS: loop number 28 T-loop= 1029.0000000000000
|
|
main_MD> interactions number 28 at Temperature= 1029.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.51646 1.74113 -0.31344
|
|
force_rgl> df(natom) 0.76181 -1.67224 -0.87496
|
|
6755.0000 -64.60658 -62.03395 2.57263 2.26274 -61.73555 839.61473
|
|
6760.0000 -64.38703 -60.49938 3.88765 2.32971 -61.11803 962.35018
|
|
6765.0000 -64.88255 -60.99622 3.88633 2.36660 -60.77788 958.25057
|
|
6770.0000 -62.98098 -60.32657 2.65441 2.40330 -60.43951 991.42882
|
|
6775.0000 -63.76712 -58.94184 4.82528 2.46259 -59.89282 1051.89681
|
|
6780.0000 -63.44023 -58.73473 4.70550 2.63046 -58.34486 1240.69909
|
|
6785.0000 -63.61496 -59.98450 3.63045 2.55238 -59.06485 1169.59626
|
|
6790.0000 -63.30060 -59.62716 3.67343 2.47965 -59.73543 1105.82153
|
|
6795.0000 -64.12245 -60.51351 3.60893 2.38967 -60.56516 992.21951
|
|
6800.0000 -63.33188 -59.84824 3.48364 2.46022 -59.91463 1059.66938
|
|
6805.0000 -63.38321 -59.51502 3.86820 2.49027 -59.63754 1063.18630
|
|
6810.0000 -64.35643 -59.65597 4.70046 2.49202 -59.62142 1066.54013
|
|
6815.0000 -63.88639 -59.72139 4.16500 2.49518 -59.59230 1079.30853
|
|
6820.0000 -64.50143 -59.70187 4.79956 2.44019 -60.09934 1023.31503
|
|
6825.0000 -64.28039 -60.96609 3.31430 2.39363 -60.52866 952.79509
|
|
6830.0000 -64.48022 -60.45673 4.02349 2.30987 -61.30098 877.65983
|
|
6835.0000 -64.22494 -60.49084 3.73410 2.39778 -60.49042 989.58615
|
|
6840.0000 -63.19239 -58.84999 4.34239 2.47489 -59.77935 1118.63999
|
|
6845.0000 -62.56409 -58.52186 4.04223 2.58970 -58.72068 1190.75978
|
|
6850.0000 -63.32988 -59.35447 3.97541 2.53155 -59.25689 1105.49597
|
|
6855.0000 -63.85762 -60.44489 3.41274 2.40619 -60.41285 975.29656
|
|
6860.0000 -63.33319 -59.41299 3.92019 2.40039 -60.46635 1003.71435
|
|
6865.0000 -63.91021 -60.82716 3.08305 2.44868 -60.02102 1022.50735
|
|
6870.0000 -64.10468 -60.72689 3.37779 2.39823 -60.48622 1013.43323
|
|
6875.0000 -62.54331 -58.01524 4.52807 2.47654 -59.76418 1091.79819
|
|
6880.0000 -62.09940 -58.17752 3.92188 2.64360 -58.22372 1215.44021
|
|
6885.0000 -63.35096 -58.76750 4.58346 2.56251 -58.97145 1218.90205
|
|
6890.0000 -63.78085 -59.05282 4.72803 2.49016 -59.63856 1107.24044
|
|
6895.0000 -62.45595 -58.29800 4.15795 2.62713 -58.37558 1187.41908
|
|
6900.0000 -63.71599 -59.55092 4.16507 2.61665 -58.47216 1200.49434
|
|
6905.0000 -63.28838 -59.59102 3.69736 2.52007 -59.36277 1081.91821
|
|
6910.0000 -62.78905 -59.03983 3.74922 2.51671 -59.39378 1008.57287
|
|
6915.0000 -63.85849 -60.21866 3.63983 2.49840 -59.56262 1102.66520
|
|
6920.0000 -64.03040 -60.61564 3.41475 2.37893 -60.66416 960.81914
|
|
6925.0000 -63.01940 -60.11158 2.90782 2.34983 -60.93254 938.93473
|
|
6930.0000 -63.33141 -60.27075 3.06066 2.42306 -60.25727 1040.29535
|
|
6935.0000 -63.47264 -60.14564 3.32700 2.42351 -60.25309 979.42287
|
|
6940.0000 -63.39959 -60.04092 3.35867 2.44275 -60.07575 1026.04230
|
|
6945.0000 -62.81366 -58.18667 4.62700 2.48621 -59.67500 1057.97205
|
|
6950.0000 -63.83633 -59.20610 4.63023 2.56222 -58.97414 1148.26937
|
|
6955.0000 -64.11762 -60.05728 4.06034 2.54232 -59.15761 1132.73503
|
|
6960.0000 -62.63461 -58.75534 3.87927 2.49038 -59.63649 1057.56703
|
|
6965.0000 -64.73468 -59.84515 4.88953 2.53988 -59.18010 1123.04410
|
|
6970.0000 -63.09826 -58.92119 4.17708 2.53977 -59.18107 1058.01350
|
|
6975.0000 -63.20817 -58.83501 4.37316 2.57663 -58.84126 1140.66580
|
|
6980.0000 -63.18144 -59.58672 3.59472 2.51664 -59.39441 1066.34258
|
|
6985.0000 -63.12450 -59.71570 3.40880 2.54449 -59.13754 1141.59725
|
|
6990.0000 -63.78954 -59.68740 4.10215 2.51276 -59.43016 1163.76016
|
|
6995.0000 -63.78530 -60.15383 3.63147 2.46074 -59.90979 1077.42408
|
|
7000.0000 -62.77869 -59.20203 3.57666 2.52178 -59.34699 1133.14038
|
|
MELTING PROCESS: loop number 29 T-loop= 1054.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1054.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.98315 -4.20908 -5.19152
|
|
force_rgl> df(natom) -0.02305 1.34719 -1.31993
|
|
7005.0000 -63.01304 -59.02017 3.99287 2.50647 -59.48812 1110.95394
|
|
7010.0000 -63.52023 -60.13159 3.38863 2.53172 -59.25532 1096.11943
|
|
7015.0000 -64.34302 -60.61043 3.73258 2.40111 -60.45967 990.60945
|
|
7020.0000 -63.88946 -59.74823 4.14122 2.41434 -60.33764 1036.50857
|
|
7025.0000 -64.36466 -61.09364 3.27102 2.39833 -60.48530 1009.10800
|
|
7030.0000 -64.08099 -59.41051 4.67049 2.35810 -60.85623 990.54397
|
|
7035.0000 -62.95344 -59.87336 3.08008 2.52116 -59.35273 1096.90927
|
|
7040.0000 -62.88513 -59.04634 3.83879 2.51201 -59.43709 1066.45107
|
|
7045.0000 -64.39415 -59.67716 4.71699 2.49877 -59.55915 1039.65489
|
|
7050.0000 -62.95812 -58.66292 4.29520 2.49361 -59.60670 1152.97206
|
|
7055.0000 -63.70267 -59.01274 4.68993 2.57150 -58.88857 1127.09868
|
|
7060.0000 -63.38117 -59.01051 4.37066 2.56557 -58.94319 1131.23802
|
|
7065.0000 -63.83558 -60.54492 3.29066 2.45371 -59.97465 1003.14117
|
|
7070.0000 -62.51891 -57.13210 5.38681 2.60320 -58.59618 1149.47036
|
|
7075.0000 -63.38795 -59.33603 4.05192 2.66375 -58.03786 1237.16325
|
|
7080.0000 -63.44538 -59.90764 3.53774 2.52366 -59.32965 1092.09755
|
|
7085.0000 -64.58037 -60.67347 3.90690 2.44920 -60.01623 1051.97330
|
|
7090.0000 -64.04618 -61.76802 2.27816 2.27454 -61.62675 876.06250
|
|
7095.0000 -63.60110 -60.34720 3.25390 2.25699 -61.78854 848.07393
|
|
7100.0000 -63.20489 -59.66393 3.54095 2.51678 -59.39305 1065.52310
|
|
7105.0000 -62.56203 -57.75425 4.80778 2.59644 -58.65860 1172.87886
|
|
7110.0000 -62.71860 -59.85890 2.85970 2.52543 -59.31333 1074.78805
|
|
7115.0000 -62.46815 -59.04752 3.42063 2.51791 -59.38263 1106.76769
|
|
7120.0000 -62.53005 -59.73685 2.79320 2.51192 -59.43795 1097.99512
|
|
7125.0000 -63.25577 -59.78756 3.46822 2.53750 -59.20206 1092.32205
|
|
7130.0000 -63.50283 -59.50838 3.99445 2.50318 -59.51847 1114.25088
|
|
7135.0000 -64.52824 -60.52448 4.00376 2.44011 -60.10009 1053.31952
|
|
7140.0000 -62.82808 -59.32828 3.49980 2.48428 -59.69274 1062.34174
|
|
7145.0000 -62.91978 -58.55429 4.36549 2.58096 -58.80132 1097.55612
|
|
7150.0000 -62.87839 -58.68953 4.18886 2.61370 -58.49936 1191.40405
|
|
7155.0000 -63.34731 -58.57146 4.77585 2.62933 -58.35532 1231.66136
|
|
7160.0000 -64.36254 -60.47888 3.88366 2.43820 -60.11763 1126.68291
|
|
7165.0000 -62.29663 -58.80140 3.49523 2.49508 -59.59320 1104.91686
|
|
7170.0000 -63.11583 -58.74890 4.36693 2.55021 -59.08486 1104.77417
|
|
7175.0000 -63.78239 -59.54772 4.23467 2.51052 -59.45085 1110.22359
|
|
7180.0000 -63.38424 -59.73324 3.65100 2.47818 -59.74904 1068.54759
|
|
7185.0000 -63.64000 -58.65019 4.98981 2.53397 -59.23457 1106.06392
|
|
7190.0000 -62.52890 -58.72028 3.80862 2.52441 -59.32272 1171.79881
|
|
7195.0000 -62.72781 -60.29208 2.43573 2.51138 -59.44286 1070.74393
|
|
7200.0000 -64.63325 -60.59308 4.04017 2.35998 -60.83889 873.53192
|
|
7205.0000 -64.15284 -60.15071 4.00213 2.40006 -60.46933 990.67838
|
|
7210.0000 -62.97836 -59.55247 3.42588 2.40645 -60.41041 986.97329
|
|
7215.0000 -64.35761 -59.78499 4.57262 2.49691 -59.57629 1150.17612
|
|
7220.0000 -64.07554 -59.00657 5.06897 2.49958 -59.55173 1055.20143
|
|
7225.0000 -61.61384 -57.90941 3.70443 2.54281 -59.15307 1165.76119
|
|
7230.0000 -62.86943 -58.48995 4.37948 2.65246 -58.14204 1282.19154
|
|
7235.0000 -63.54767 -59.39992 4.14775 2.61237 -58.51170 1184.08107
|
|
7240.0000 -63.29654 -58.50308 4.79346 2.49592 -59.58544 1112.28125
|
|
7245.0000 -62.80171 -59.16428 3.63743 2.56167 -58.97917 1069.09286
|
|
7250.0000 -62.08267 -58.23808 3.84459 2.48692 -59.66843 974.29029
|
|
MELTING PROCESS: loop number 30 T-loop= 1079.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1079.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.56603 0.91176 -0.91099
|
|
force_rgl> df(natom) -1.03508 0.87156 2.45779
|
|
7255.0000 -62.73307 -58.42886 4.30422 2.62703 -58.37650 1181.56269
|
|
7260.0000 -61.58272 -57.18437 4.39836 2.63476 -58.30524 1230.13097
|
|
7265.0000 -62.05311 -58.35530 3.69781 2.69672 -57.73387 1298.48370
|
|
7270.0000 -62.38482 -58.10261 4.28222 2.65843 -58.08694 1201.45273
|
|
7275.0000 -62.95347 -59.03084 3.92263 2.57769 -58.83141 1128.10191
|
|
7280.0000 -62.80520 -57.86379 4.94142 2.61845 -58.45564 1245.65025
|
|
7285.0000 -62.40056 -58.12606 4.27449 2.59345 -58.68609 1233.76397
|
|
7290.0000 -62.21111 -57.28458 4.92654 2.62483 -58.39680 1175.03271
|
|
7295.0000 -63.31022 -59.16152 4.14870 2.61341 -58.50211 1160.72464
|
|
7300.0000 -63.92073 -59.94425 3.97648 2.52919 -59.27865 1122.48699
|
|
7305.0000 -62.63714 -59.93459 2.70254 2.44236 -60.07930 1033.09371
|
|
7310.0000 -63.71424 -59.57734 4.13690 2.48915 -59.64785 1083.12059
|
|
7315.0000 -64.14197 -60.34614 3.79584 2.39992 -60.47063 1042.51567
|
|
7320.0000 -60.96359 -57.00739 3.95620 2.68770 -57.81709 1254.97425
|
|
7325.0000 -62.07806 -58.58334 3.49473 2.80969 -56.69221 1391.79204
|
|
7330.0000 -64.34877 -59.51293 4.83584 2.55658 -59.02609 1083.28663
|
|
7335.0000 -62.87204 -58.61705 4.25499 2.52810 -59.28872 1145.46747
|
|
7340.0000 -63.62577 -60.58704 3.03873 2.53943 -59.18425 1144.83828
|
|
7345.0000 -64.38027 -59.54675 4.83352 2.47087 -59.81641 1073.37557
|
|
7350.0000 -63.17981 -57.86460 5.31521 2.55088 -59.07867 1133.89191
|
|
7355.0000 -64.27204 -58.77291 5.49914 2.49446 -59.59890 1085.24059
|
|
7360.0000 -63.15031 -58.68735 4.46295 2.61357 -58.50065 1148.78509
|
|
7365.0000 -63.09133 -58.28603 4.80530 2.59322 -58.68829 1153.39753
|
|
7370.0000 -64.48784 -60.55685 3.93099 2.41555 -60.32655 957.98549
|
|
7375.0000 -64.32473 -59.90358 4.42114 2.41980 -60.28732 1033.70284
|
|
7380.0000 -63.60925 -60.38409 3.22516 2.45959 -59.92046 1018.88354
|
|
7385.0000 -64.58748 -60.25858 4.32890 2.44323 -60.07130 1024.72155
|
|
7390.0000 -63.35452 -59.14787 4.20665 2.58197 -58.79200 1129.17066
|
|
7395.0000 -62.53964 -58.71282 3.82682 2.48933 -59.64619 1002.15727
|
|
7400.0000 -63.52539 -59.82431 3.70108 2.49962 -59.55135 1045.48533
|
|
7405.0000 -62.49945 -58.49994 3.99951 2.56531 -58.94557 1114.64607
|
|
7410.0000 -62.86418 -58.12229 4.74188 2.59611 -58.66157 1203.88595
|
|
7415.0000 -62.80704 -59.30404 3.50300 2.60662 -58.56468 1183.31675
|
|
7420.0000 -64.27230 -60.23015 4.04215 2.40429 -60.43030 987.83639
|
|
7425.0000 -63.92100 -60.45598 3.46502 2.38795 -60.58106 974.29379
|
|
7430.0000 -64.61604 -60.19316 4.42288 2.43250 -60.17026 1092.40990
|
|
7435.0000 -63.98089 -60.15737 3.82352 2.51485 -59.41088 1136.28425
|
|
7440.0000 -63.98160 -60.80530 3.17629 2.39149 -60.54834 995.50415
|
|
7445.0000 -65.21536 -61.70561 3.50975 2.35473 -60.88731 1002.05410
|
|
7450.0000 -64.24934 -60.12016 4.12918 2.39481 -60.51772 988.41226
|
|
7455.0000 -64.23046 -60.91619 3.31426 2.41891 -60.29549 993.64352
|
|
7460.0000 -64.18304 -60.30778 3.87526 2.45100 -59.99960 1074.74240
|
|
7465.0000 -63.72789 -59.88786 3.84002 2.44224 -60.08040 1019.83038
|
|
7470.0000 -63.23312 -59.37979 3.85333 2.47026 -59.82203 1073.87579
|
|
7475.0000 -63.06422 -60.19573 2.86849 2.46817 -59.84132 1058.98885
|
|
7480.0000 -64.01738 -60.20774 3.80964 2.44187 -60.08380 1052.09901
|
|
7485.0000 -64.11417 -60.43606 3.67810 2.48453 -59.69048 1120.09864
|
|
7490.0000 -62.56854 -59.51717 3.05137 2.48682 -59.66936 1024.00266
|
|
7495.0000 -63.73769 -59.58172 4.15597 2.50087 -59.53976 1098.62637
|
|
7500.0000 -63.46879 -59.47288 3.99591 2.53800 -59.19744 1093.04140
|
|
MELTING PROCESS: loop number 31 T-loop= 1104.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1104.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.98785 -2.88588 -0.96455
|
|
force_rgl> df(natom) -1.19739 -0.52680 -3.72958
|
|
7505.0000 -62.45044 -58.85492 3.59553 2.53267 -59.24659 1102.01326
|
|
7510.0000 -62.07814 -58.55631 3.52183 2.60347 -58.59374 1168.78796
|
|
7515.0000 -63.29279 -58.91006 4.38274 2.54022 -59.17694 1106.56080
|
|
7520.0000 -63.30156 -59.27800 4.02356 2.52914 -59.27914 1127.83041
|
|
7525.0000 -63.26474 -58.98495 4.27979 2.58266 -58.78562 1198.85275
|
|
7530.0000 -63.79433 -59.05886 4.73546 2.54394 -59.14266 1149.29317
|
|
7535.0000 -64.01823 -59.25922 4.75901 2.59199 -58.69958 1179.14193
|
|
7540.0000 -61.88693 -57.66358 4.22334 2.64081 -58.24942 1263.95508
|
|
7545.0000 -63.08733 -59.23315 3.85419 2.66473 -58.02889 1215.66944
|
|
7550.0000 -63.13647 -59.34631 3.79016 2.52576 -59.31032 1039.93191
|
|
7555.0000 -62.35285 -58.72461 3.62825 2.57034 -58.89922 1131.93349
|
|
7560.0000 -64.65931 -61.17710 3.48221 2.49024 -59.63784 1023.52759
|
|
7565.0000 -63.67477 -59.68328 3.99149 2.39156 -60.54770 934.29070
|
|
7570.0000 -64.10902 -59.95230 4.15672 2.43493 -60.14782 1043.12736
|
|
7575.0000 -63.23894 -59.65678 3.58216 2.41245 -60.35508 933.10177
|
|
7580.0000 -64.28173 -59.75172 4.53001 2.46501 -59.87044 1027.97060
|
|
7585.0000 -64.20350 -58.82763 5.37587 2.51885 -59.37402 1133.03479
|
|
7590.0000 -64.29136 -60.10522 4.18613 2.44874 -60.02045 1071.93902
|
|
7595.0000 -63.38920 -60.36112 3.02807 2.38930 -60.56858 1020.46009
|
|
7600.0000 -64.32679 -59.99310 4.33369 2.45053 -60.00395 1052.87693
|
|
7605.0000 -63.42865 -59.32492 4.10373 2.45845 -59.93098 1040.38689
|
|
7610.0000 -62.68024 -58.52309 4.15715 2.56728 -58.92745 1136.55322
|
|
7615.0000 -62.98703 -58.92472 4.06231 2.59044 -58.71387 1162.80959
|
|
7620.0000 -63.46867 -59.93360 3.53507 2.52983 -59.27274 1133.11576
|
|
7625.0000 -62.69892 -58.89901 3.79992 2.51568 -59.40327 1078.32434
|
|
7630.0000 -63.77518 -60.44094 3.33425 2.48850 -59.65382 1071.82984
|
|
7635.0000 -63.76422 -60.04773 3.71649 2.44783 -60.02883 1003.43756
|
|
7640.0000 -64.02748 -59.97508 4.05239 2.53051 -59.26648 1122.84849
|
|
7645.0000 -62.69820 -58.13750 4.56070 2.49434 -59.60002 1095.28450
|
|
7650.0000 -60.99267 -56.04080 4.95188 2.80110 -56.77140 1321.33042
|
|
7655.0000 -62.52028 -56.69313 5.82715 2.85133 -56.30829 1377.00658
|
|
7660.0000 -63.32214 -58.08423 5.23791 2.73237 -57.40514 1260.77001
|
|
7665.0000 -63.55248 -58.81538 4.73710 2.58522 -58.76200 1134.35145
|
|
7670.0000 -63.38872 -59.18219 4.20653 2.54043 -59.17502 1106.81421
|
|
7675.0000 -63.39356 -59.72260 3.67096 2.45383 -59.97357 1006.61183
|
|
7680.0000 -63.44241 -60.34629 3.09612 2.46930 -59.83093 1122.33925
|
|
7685.0000 -63.65206 -60.49010 3.16195 2.42892 -60.20328 992.66831
|
|
7690.0000 -64.75022 -60.48266 4.26756 2.42069 -60.27917 1052.48138
|
|
7695.0000 -62.39177 -58.50140 3.89038 2.55475 -59.04300 1119.79784
|
|
7700.0000 -63.04487 -59.30202 3.74285 2.58245 -58.78756 1170.48040
|
|
7705.0000 -63.30591 -58.59124 4.71467 2.62184 -58.42439 1243.29680
|
|
7710.0000 -63.25805 -59.65517 3.60287 2.49324 -59.61012 1084.38567
|
|
7715.0000 -63.36585 -59.70823 3.65762 2.45772 -59.93763 1039.75015
|
|
7720.0000 -64.13130 -59.43687 4.69443 2.50476 -59.50397 1078.95604
|
|
7725.0000 -62.70749 -59.09759 3.60990 2.50417 -59.50932 1105.11142
|
|
7730.0000 -64.48543 -61.38079 3.10464 2.44788 -60.02840 1065.59491
|
|
7735.0000 -62.87487 -59.46041 3.41446 2.43098 -60.18423 985.28175
|
|
7740.0000 -62.86896 -59.18482 3.68414 2.49755 -59.57041 1059.81462
|
|
7745.0000 -65.26005 -60.69213 4.56792 2.41667 -60.31621 1033.34414
|
|
7750.0000 -61.81988 -57.88820 3.93168 2.41391 -60.34162 981.78064
|
|
MELTING PROCESS: loop number 32 T-loop= 1129.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1129.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.06402 -0.59748 3.31454
|
|
force_rgl> df(natom) -0.07096 -0.55401 1.87462
|
|
7755.0000 -64.71944 -59.76739 4.95205 2.53043 -59.26723 1137.48454
|
|
7760.0000 -63.02712 -59.64302 3.38410 2.53180 -59.25460 1132.33473
|
|
7765.0000 -64.07413 -60.58785 3.48629 2.43980 -60.10289 1021.86005
|
|
7770.0000 -63.62751 -59.00164 4.62587 2.47688 -59.76101 1059.84051
|
|
7775.0000 -62.33590 -57.79807 4.53784 2.52131 -59.35128 1132.41302
|
|
7780.0000 -62.84281 -60.16565 2.67716 2.52310 -59.33485 1092.69278
|
|
7785.0000 -63.07975 -59.24191 3.83784 2.52444 -59.32246 1070.59112
|
|
7790.0000 -62.82269 -59.12636 3.69633 2.49480 -59.59576 1046.62355
|
|
7795.0000 -62.20126 -58.09781 4.10344 2.58399 -58.77334 1147.42683
|
|
7800.0000 -61.93003 -57.59699 4.33305 2.65817 -58.08931 1207.82378
|
|
7805.0000 -62.46270 -58.74143 3.72127 2.64745 -58.18817 1163.20995
|
|
7810.0000 -64.03872 -60.81003 3.22869 2.46989 -59.82549 1082.46719
|
|
7815.0000 -61.50668 -57.65742 3.84926 2.55406 -59.04930 1159.29707
|
|
7820.0000 -62.76902 -56.78761 5.98141 2.77275 -57.03287 1319.60696
|
|
7825.0000 -61.04751 -56.87806 4.16945 2.84925 -56.32745 1411.74869
|
|
7830.0000 -62.81907 -58.71920 4.09987 2.69028 -57.79326 1234.83413
|
|
7835.0000 -62.76952 -57.67518 5.09434 2.66253 -58.04919 1279.00285
|
|
7840.0000 -62.35104 -58.29519 4.05585 2.70023 -57.70155 1284.49523
|
|
7845.0000 -63.42560 -60.39911 3.02649 2.52874 -59.28282 1078.09243
|
|
7850.0000 -62.75305 -58.67775 4.07530 2.48748 -59.66327 1068.85647
|
|
7855.0000 -63.04400 -58.09432 4.94968 2.57286 -58.87597 1135.84955
|
|
7860.0000 -62.08735 -58.32217 3.76518 2.68400 -57.85120 1227.76731
|
|
7865.0000 -64.29646 -59.98479 4.31167 2.57580 -58.84888 1152.45300
|
|
7870.0000 -64.28889 -61.00986 3.27903 2.39279 -60.53635 1035.03630
|
|
7875.0000 -63.83871 -60.99817 2.84054 2.33254 -61.09198 974.06738
|
|
7880.0000 -63.73179 -59.73242 3.99937 2.53656 -59.21070 1168.46945
|
|
7885.0000 -64.15763 -60.43954 3.71809 2.49551 -59.58926 1068.80025
|
|
7890.0000 -64.38480 -60.37445 4.01035 2.43053 -60.18837 1052.08391
|
|
7895.0000 -63.04840 -59.08822 3.96018 2.46496 -59.87090 1097.60269
|
|
7900.0000 -63.03098 -59.07495 3.95603 2.54235 -59.15731 1132.25622
|
|
7905.0000 -62.69013 -58.87914 3.81098 2.54972 -59.08932 1185.42769
|
|
7910.0000 -63.35641 -58.85521 4.50119 2.56860 -58.91530 1145.74645
|
|
7915.0000 -62.17082 -58.07677 4.09405 2.63653 -58.28888 1118.52787
|
|
7920.0000 -62.94783 -58.90791 4.03992 2.61077 -58.52646 1114.06515
|
|
7925.0000 -64.34840 -60.58113 3.76727 2.49139 -59.62719 1090.33059
|
|
7930.0000 -64.69857 -60.37956 4.31901 2.42871 -60.20522 1086.50306
|
|
7935.0000 -63.03981 -59.42208 3.61773 2.43659 -60.13249 1041.53565
|
|
7940.0000 -65.27592 -60.49058 4.78534 2.49547 -59.58955 1085.04901
|
|
7945.0000 -64.15188 -60.48036 3.67151 2.44468 -60.05788 1023.70877
|
|
7950.0000 -62.21528 -58.21683 3.99845 2.52043 -59.35947 1082.55749
|
|
7955.0000 -62.60223 -58.82092 3.78131 2.63219 -58.32892 1199.21946
|
|
7960.0000 -63.81662 -59.04226 4.77435 2.57770 -58.83137 1154.94176
|
|
7965.0000 -64.45339 -60.28036 4.17303 2.54695 -59.11490 1229.20835
|
|
7970.0000 -63.63596 -59.73727 3.89869 2.49333 -59.60933 1067.45224
|
|
7975.0000 -63.27489 -58.82252 4.45237 2.56831 -58.91792 1171.63881
|
|
7980.0000 -63.61510 -60.28675 3.32834 2.50303 -59.51992 1076.18049
|
|
7985.0000 -63.86815 -60.20430 3.66386 2.46033 -59.91363 1005.51942
|
|
7990.0000 -64.24862 -60.76699 3.48164 2.44343 -60.06948 1007.18088
|
|
7995.0000 -64.40208 -61.93596 2.46612 2.28577 -61.52319 860.44256
|
|
8000.0000 -64.26578 -60.84972 3.41606 2.29706 -61.41912 919.15486
|
|
MELTING PROCESS: loop number 33 T-loop= 1154.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1154.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.17034 7.90127 2.94687
|
|
force_rgl> df(natom) -0.52448 1.17244 -0.85002
|
|
8005.0000 -62.96238 -59.27910 3.68327 2.48461 -59.68973 1082.04111
|
|
8010.0000 -61.11179 -57.26081 3.85098 2.57119 -58.89138 1119.04438
|
|
8015.0000 -62.06765 -57.91059 4.15706 2.71284 -57.58522 1204.58415
|
|
8020.0000 -63.52065 -59.66844 3.85221 2.59648 -58.65820 1220.53768
|
|
8025.0000 -63.67081 -58.95846 4.71235 2.55185 -59.06974 1162.31500
|
|
8030.0000 -63.88962 -60.45220 3.43743 2.46019 -59.91489 1045.36537
|
|
8035.0000 -62.55983 -58.74512 3.81471 2.43126 -60.18170 1050.10550
|
|
8040.0000 -62.86416 -59.82204 3.04212 2.49615 -59.58334 1065.99893
|
|
8045.0000 -63.12871 -59.30858 3.82013 2.49826 -59.56383 1088.53596
|
|
8050.0000 -63.65560 -60.35290 3.30270 2.48505 -59.68570 1095.08465
|
|
8055.0000 -63.01588 -59.29839 3.71749 2.42582 -60.23184 1027.03474
|
|
8060.0000 -64.14636 -59.77256 4.37380 2.43822 -60.11747 1068.60564
|
|
8065.0000 -63.85390 -59.27702 4.57688 2.50937 -59.46142 1061.50510
|
|
8070.0000 -63.04827 -58.72770 4.32057 2.56541 -58.94468 1126.33371
|
|
8075.0000 -62.07076 -58.35319 3.71757 2.60833 -58.54892 1167.12356
|
|
8080.0000 -63.99802 -60.84047 3.15754 2.51336 -59.42460 1114.04686
|
|
8085.0000 -63.78878 -59.75163 4.03716 2.48147 -59.71866 1118.71048
|
|
8090.0000 -63.57804 -59.83911 3.73892 2.46845 -59.83872 1049.35829
|
|
8095.0000 -63.57887 -59.40055 4.17832 2.51590 -59.40116 1049.42955
|
|
8100.0000 -63.51142 -59.38155 4.12986 2.51570 -59.40306 1063.06049
|
|
8105.0000 -63.41886 -58.17827 5.24059 2.60845 -58.54778 1222.17254
|
|
8110.0000 -63.84379 -58.80776 5.03603 2.63438 -58.30873 1152.17338
|
|
8115.0000 -63.21614 -58.93345 4.28268 2.61241 -58.51128 1195.65948
|
|
8120.0000 -62.67144 -57.48328 5.18816 2.57271 -58.87737 1132.09820
|
|
8125.0000 -63.27778 -58.67702 4.60076 2.70302 -57.67579 1265.22604
|
|
8130.0000 -62.98712 -60.16337 2.82375 2.59124 -58.70648 1167.33085
|
|
8135.0000 -62.30687 -58.13420 4.17268 2.56530 -58.94565 1166.82014
|
|
8140.0000 -62.43748 -57.58816 4.84932 2.68551 -57.83723 1252.22376
|
|
8145.0000 -61.96635 -57.89855 4.06780 2.68598 -57.83293 1224.87325
|
|
8150.0000 -64.05863 -59.35191 4.70671 2.63279 -58.32340 1214.96171
|
|
8155.0000 -62.68328 -59.78134 2.90194 2.54148 -59.16531 1079.10361
|
|
8160.0000 -63.71276 -58.59724 5.11552 2.60410 -58.58791 1153.57018
|
|
8165.0000 -63.02305 -59.09514 3.92791 2.49137 -59.62737 1108.29004
|
|
8170.0000 -63.90192 -59.92797 3.97395 2.48369 -59.69818 1040.50615
|
|
8175.0000 -63.41058 -59.64981 3.76077 2.44982 -60.01049 1021.54347
|
|
8180.0000 -62.47281 -58.08030 4.39251 2.58353 -58.77757 1109.36243
|
|
8185.0000 -64.10558 -60.27219 3.83339 2.53865 -59.19145 1076.36544
|
|
8190.0000 -63.46628 -58.54059 4.92569 2.47691 -59.76075 1081.49246
|
|
8195.0000 -62.62371 -59.02960 3.59411 2.63864 -58.26943 1250.06967
|
|
8200.0000 -62.48435 -58.75515 3.72921 2.64650 -58.19695 1201.22890
|
|
8205.0000 -63.99010 -59.04447 4.94564 2.58638 -58.75134 1180.64079
|
|
8210.0000 -63.60704 -59.96850 3.63854 2.46892 -59.83441 1090.38917
|
|
8215.0000 -62.67982 -58.96231 3.71751 2.45320 -59.97934 1056.29672
|
|
8220.0000 -63.75598 -60.47970 3.27628 2.49949 -59.55250 1099.09785
|
|
8225.0000 -64.20036 -59.97949 4.22086 2.38436 -60.61415 965.42555
|
|
8230.0000 -63.47765 -59.09689 4.38077 2.55552 -59.03587 1135.25052
|
|
8235.0000 -61.91089 -57.88117 4.02972 2.63299 -58.32155 1265.98584
|
|
8240.0000 -62.49396 -58.36264 4.13132 2.64135 -58.24442 1218.38392
|
|
8245.0000 -62.98846 -58.95251 4.03595 2.61627 -58.47568 1189.91149
|
|
8250.0000 -62.89535 -58.09362 4.80174 2.63191 -58.33150 1187.72072
|
|
MELTING PROCESS: loop number 34 T-loop= 1179.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1179.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.76772 -2.27241 0.51925
|
|
force_rgl> df(natom) 6.30244 -0.83015 0.56704
|
|
8255.0000 -62.60868 -58.29753 4.31115 2.63729 -58.28186 1248.76466
|
|
8260.0000 -61.62819 -57.23605 4.39214 2.66078 -58.06530 1253.01898
|
|
8265.0000 -62.65421 -55.98066 6.67356 2.78016 -56.96448 1377.75449
|
|
8270.0000 -62.59045 -58.20044 4.39001 2.80632 -56.72327 1373.06951
|
|
8275.0000 -62.83419 -58.45129 4.38289 2.72492 -57.47391 1341.97514
|
|
8280.0000 -61.71290 -57.15658 4.55631 2.68370 -57.85390 1293.57285
|
|
8285.0000 -63.03922 -58.66875 4.37047 2.65050 -58.16012 1232.42543
|
|
8290.0000 -62.73977 -58.46665 4.27312 2.70969 -57.61428 1207.02249
|
|
8295.0000 -63.49293 -59.15298 4.33995 2.47026 -59.82203 1021.55191
|
|
8300.0000 -64.62087 -60.95698 3.66389 2.51311 -59.42692 1094.22676
|
|
8305.0000 -62.55998 -59.42699 3.13300 2.38969 -60.56502 968.20246
|
|
8310.0000 -61.97685 -57.93893 4.03792 2.67366 -57.94648 1274.23546
|
|
8315.0000 -62.34190 -57.48307 4.85883 2.76155 -57.13607 1339.99393
|
|
8320.0000 -61.72237 -58.02130 3.70107 2.71420 -57.57273 1291.31371
|
|
8325.0000 -62.14339 -58.08176 4.06164 2.70040 -57.69996 1283.25499
|
|
8330.0000 -61.76903 -56.93076 4.83827 2.71218 -57.59138 1309.52194
|
|
8335.0000 -61.81219 -57.58870 4.22349 2.70215 -57.68379 1317.20008
|
|
8340.0000 -63.20248 -58.42835 4.77413 2.68343 -57.85640 1266.62562
|
|
8345.0000 -63.89462 -59.16775 4.72687 2.61118 -58.52266 1161.16265
|
|
8350.0000 -62.52591 -57.82521 4.70070 2.61337 -58.50243 1137.76943
|
|
8355.0000 -63.44133 -59.18625 4.25508 2.51030 -59.45285 1024.47797
|
|
8360.0000 -64.32636 -60.49878 3.82758 2.46844 -59.83886 1061.42094
|
|
8365.0000 -62.92607 -59.08444 3.84163 2.44787 -60.02848 1042.61751
|
|
8370.0000 -63.66823 -59.63634 4.03189 2.50589 -59.49353 1133.87091
|
|
8375.0000 -62.99687 -58.63098 4.36589 2.53387 -59.23552 1105.21579
|
|
8380.0000 -61.88784 -57.51627 4.37157 2.59551 -58.66717 1115.67862
|
|
8385.0000 -63.11604 -58.62716 4.48889 2.65091 -58.15630 1234.53173
|
|
8390.0000 -62.73311 -59.21619 3.51692 2.53309 -59.24269 1138.29718
|
|
8395.0000 -63.24179 -59.10326 4.13853 2.47016 -59.82295 1071.93730
|
|
8400.0000 -63.83547 -59.64697 4.18850 2.52717 -59.29727 1163.70150
|
|
8405.0000 -63.81542 -58.80553 5.00989 2.51150 -59.44176 1111.59059
|
|
8410.0000 -63.07519 -59.33263 3.74256 2.56539 -58.94489 1120.25020
|
|
8415.0000 -64.05013 -60.75021 3.29992 2.42747 -60.21662 1011.65638
|
|
8420.0000 -63.96645 -59.71995 4.24650 2.44709 -60.03566 1074.74679
|
|
8425.0000 -64.16141 -58.63654 5.52487 2.52503 -59.31702 1144.79248
|
|
8430.0000 -62.95092 -57.70863 5.24229 2.65270 -58.13978 1263.57205
|
|
8435.0000 -63.88690 -59.42650 4.46040 2.57940 -58.81570 1158.52315
|
|
8440.0000 -63.28892 -58.79870 4.49022 2.53216 -59.25123 1137.72745
|
|
8445.0000 -62.38416 -57.97697 4.40719 2.61535 -58.48423 1223.89032
|
|
8450.0000 -62.24681 -57.09196 5.15485 2.76827 -57.07411 1356.12072
|
|
8455.0000 -63.30996 -57.65938 5.65058 2.71196 -57.59334 1236.67885
|
|
8460.0000 -62.61336 -58.85053 3.76284 2.56069 -58.98820 1156.78359
|
|
8465.0000 -62.67105 -58.54759 4.12346 2.58054 -58.80514 1128.78743
|
|
8470.0000 -62.73096 -56.88104 5.84992 2.64888 -58.17503 1233.66146
|
|
8475.0000 -63.20618 -59.01133 4.19485 2.57464 -58.85958 1117.02152
|
|
8480.0000 -61.99009 -57.65613 4.33396 2.62618 -58.38429 1163.92087
|
|
8485.0000 -63.60219 -58.84182 4.76037 2.57180 -58.88577 1186.50555
|
|
8490.0000 -63.76153 -59.37532 4.38621 2.56957 -58.90630 1154.33383
|
|
8495.0000 -63.43898 -58.17394 5.26505 2.66136 -58.05993 1238.61716
|
|
8500.0000 -63.20264 -59.17827 4.02437 2.55073 -59.08008 1111.20889
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 4 [min], 24.0516025 [s].
|
|
main_MD> Deallocating global variables
|