494 lines
47 KiB
Plaintext
494 lines
47 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: melting
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Read_input> Process caloric with a T-change of 100.00000000000000 [K] and a rate of 3.9999999999999997E+023 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoMelt_31.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 = 31 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 400
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main_MD> Size of nv and nvoiz: 31 3100
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main_MD> Size of nv and nvoiz: 31 3100
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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 = 31
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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> 0.11690273519443513 6.4092532755676154E-002 -0.12605886165040772 initial drift of cluster / NP1 for coalescence
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init> 0.35993651758766343 0.32841332155528946 0.32976886039996184 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0200598847430165E-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) 1.83363 -1.87665 -0.51345
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force_rgl> df(natom) 0.29047 -0.53802 2.82977
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preparo> THERMALIZATION PROCESS AT 355.25766744060434
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -73.435681873035804 2.1612051811994819 -75.596887054235282 4.0401385131738296E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for melting
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 8
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MELTING PROCESS: loop number 1 T-loop= 454.00000000000000
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main_MD> interactions number 1 at Temperature= 454.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.48098 -0.80955 -1.86141
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force_rgl> df(natom) 0.78788 1.15856 -0.23656
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5.0000 -74.82576 -73.48509 1.34067 1.82923 -73.39868 455.84312
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10.0000 -75.15499 -73.63340 1.52159 1.82411 -73.44922 444.03936
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15.0000 -75.10032 -72.89174 2.20859 1.85274 -73.16667 482.71390
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20.0000 -75.34127 -73.74449 1.59679 1.84458 -73.24716 473.04791
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25.0000 -75.30243 -73.75011 1.55231 1.79942 -73.69288 420.87080
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30.0000 -74.80039 -72.85458 1.94581 1.83581 -73.33369 469.46248
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35.0000 -75.66541 -73.13472 2.53068 1.85840 -73.11076 494.20182
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40.0000 -75.43418 -73.73699 1.69719 1.81243 -73.56450 438.45187
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45.0000 -75.46256 -73.49738 1.96518 1.80361 -73.65148 426.13975
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50.0000 -74.76598 -72.87630 1.88968 1.88300 -72.86807 507.45814
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55.0000 -75.68077 -74.22550 1.45527 1.81500 -73.53909 442.70337
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60.0000 -75.13463 -73.82110 1.31353 1.77396 -73.94407 386.15938
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65.0000 -75.68114 -73.46254 2.21861 1.81301 -73.55874 433.78503
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70.0000 -75.35974 -73.63687 1.72288 1.82784 -73.41238 456.15980
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75.0000 -75.25895 -73.80614 1.45281 1.79358 -73.75044 414.50006
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80.0000 -74.84458 -73.07668 1.76790 1.85541 -73.14030 480.88303
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85.0000 -75.43984 -73.92367 1.51617 1.79575 -73.72908 421.24541
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90.0000 -75.26765 -73.33687 1.93077 1.83187 -73.37256 481.92217
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95.0000 -75.55342 -73.81548 1.73794 1.80902 -73.59810 449.82774
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100.0000 -75.57689 -73.69271 1.88418 1.80447 -73.64302 443.26961
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105.0000 -75.32472 -73.71352 1.61120 1.80721 -73.61596 431.82927
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110.0000 -74.91652 -73.13946 1.77706 1.82150 -73.47497 453.74040
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115.0000 -75.17508 -73.31788 1.85720 1.84430 -73.24994 481.65681
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120.0000 -75.48442 -73.34357 2.14085 1.83841 -73.30802 461.24988
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125.0000 -75.17694 -72.96039 2.21655 1.84547 -73.23840 455.66617
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130.0000 -75.11266 -73.00964 2.10303 1.87851 -72.91237 501.45124
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135.0000 -74.62516 -73.01313 1.61203 1.87623 -72.93482 488.90021
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140.0000 -74.42639 -72.71432 1.71207 1.87925 -72.90503 480.70218
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145.0000 -74.94270 -73.16555 1.77715 1.89293 -72.77001 514.57660
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150.0000 -73.87737 -72.11229 1.76508 1.90061 -72.69426 525.66640
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155.0000 -75.26574 -73.33322 1.93252 1.88013 -72.89641 496.93428
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160.0000 -74.55029 -72.38975 2.16054 1.89483 -72.75129 491.21778
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165.0000 -74.90426 -73.06562 1.83864 1.89801 -72.71996 508.94684
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170.0000 -74.97010 -73.48408 1.48602 1.84743 -73.21904 443.83059
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175.0000 -75.13446 -73.78016 1.35431 1.82902 -73.40070 430.89265
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180.0000 -75.33836 -73.45907 1.87928 1.80503 -73.63752 396.00017
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185.0000 -75.35147 -73.78055 1.57092 1.80626 -73.62534 393.76927
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190.0000 -75.36410 -73.96224 1.40187 1.78255 -73.85927 404.60826
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195.0000 -75.32577 -73.71724 1.60853 1.78355 -73.84941 394.35914
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200.0000 -75.10899 -73.45438 1.65461 1.80675 -73.62046 415.55674
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205.0000 -75.03736 -73.23298 1.80438 1.82516 -73.43884 423.26245
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210.0000 -75.28896 -73.75156 1.53739 1.79629 -73.72371 391.43922
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215.0000 -74.54197 -72.66747 1.87450 1.81831 -73.50638 420.37015
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220.0000 -75.23766 -73.41104 1.82662 1.86451 -73.05056 485.19126
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225.0000 -75.24603 -73.45204 1.79399 1.82518 -73.43862 455.68889
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230.0000 -74.95059 -72.93820 2.01239 1.83715 -73.32052 461.36000
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235.0000 -75.32519 -73.68528 1.63991 1.82173 -73.47271 437.57140
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240.0000 -75.36176 -73.59704 1.76472 1.78223 -73.86248 395.64401
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245.0000 -75.58169 -73.35941 2.22228 1.79480 -73.73841 403.07373
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250.0000 -74.80822 -73.33283 1.47539 1.83100 -73.38118 440.09228
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MELTING PROCESS: loop number 2 T-loop= 554.00000000000000
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main_MD> interactions number 2 at Temperature= 554.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.74193 0.30902 1.17294
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force_rgl> df(natom) -0.91299 1.65480 1.25799
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255.0000 -74.49566 -71.81814 2.67753 1.91045 -72.59718 533.75610
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260.0000 -74.22185 -72.25153 1.97032 1.99036 -71.80858 649.49282
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265.0000 -74.42716 -72.61113 1.81603 1.96148 -72.09363 571.31818
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270.0000 -74.22852 -71.92685 2.30167 1.93035 -72.40080 532.45211
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275.0000 -74.14440 -72.57419 1.57021 1.96194 -72.08906 563.59803
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280.0000 -74.50596 -72.62695 1.87901 1.89852 -72.71487 488.26834
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285.0000 -74.32400 -72.49001 1.83399 1.90833 -72.61810 481.49904
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290.0000 -74.98517 -73.11418 1.87099 1.89834 -72.71666 490.23934
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295.0000 -75.01887 -72.76866 2.25021 1.86817 -73.01443 506.95015
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300.0000 -75.11450 -73.10539 2.00911 1.87640 -72.93314 503.07749
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305.0000 -74.61880 -72.14776 2.47104 1.92639 -72.43988 568.42464
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310.0000 -74.40310 -72.06329 2.33981 1.95312 -72.17610 551.38784
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315.0000 -74.19751 -71.38022 2.81729 1.97596 -71.95073 583.98488
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320.0000 -74.43498 -72.55213 1.88285 1.96137 -72.09468 580.20171
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325.0000 -73.85383 -72.22617 1.62766 1.93981 -72.30747 521.38152
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330.0000 -73.70436 -71.67520 2.02916 1.96379 -72.07082 536.39036
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335.0000 -74.12328 -72.08713 2.03615 2.00238 -71.68997 557.45658
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340.0000 -74.27296 -72.29459 1.97837 1.94044 -72.30122 496.12626
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345.0000 -74.81997 -72.61722 2.20276 1.91567 -72.54560 535.52165
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350.0000 -74.90261 -72.98952 1.91309 1.90971 -72.60444 510.35179
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355.0000 -75.60748 -73.38835 2.21913 1.87255 -72.97114 483.74674
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360.0000 -74.90129 -72.86854 2.03275 1.85564 -73.13809 494.55271
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365.0000 -74.79688 -72.13161 2.66527 1.89311 -72.76830 518.84514
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370.0000 -73.80640 -71.38218 2.42422 1.98382 -71.87312 589.60109
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375.0000 -73.85124 -72.10282 1.74842 2.03471 -71.37091 674.99856
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380.0000 -74.22162 -71.61578 2.60584 2.01486 -71.56677 617.26724
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385.0000 -74.11470 -71.77752 2.33717 1.99921 -71.72126 612.63821
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390.0000 -74.11078 -72.27264 1.83814 1.97102 -71.99940 569.48036
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395.0000 -74.37948 -72.74187 1.63761 1.93810 -72.32426 526.97195
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400.0000 -74.63033 -72.66183 1.96850 1.91242 -72.57769 528.66324
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405.0000 -74.55277 -72.75006 1.80271 1.92232 -72.48003 545.20821
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410.0000 -74.03568 -71.84744 2.18824 1.94142 -72.29155 542.09384
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415.0000 -74.03498 -72.07557 1.95940 2.00505 -71.66360 616.51156
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420.0000 -74.14626 -71.25703 2.88923 1.99662 -71.74686 589.35158
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425.0000 -73.75596 -71.69379 2.06216 2.06276 -71.09413 681.14762
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430.0000 -74.51334 -72.54885 1.96450 1.94362 -72.26984 557.90477
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435.0000 -74.41623 -71.92630 2.48993 1.94907 -72.21600 589.60018
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440.0000 -74.29146 -72.46655 1.82491 1.93892 -72.31625 575.82837
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445.0000 -74.77040 -72.70832 2.06208 1.89913 -72.70890 507.38641
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450.0000 -74.76302 -72.75917 2.00386 1.90695 -72.63168 528.80247
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455.0000 -75.19621 -72.63114 2.56507 1.91983 -72.50462 529.75132
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460.0000 -74.56135 -72.41857 2.14279 1.92521 -72.45153 550.53498
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465.0000 -74.47806 -72.61671 1.86135 1.92691 -72.43477 542.15446
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470.0000 -73.87363 -71.71779 2.15584 1.96237 -72.08477 550.06923
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475.0000 -74.54418 -72.38757 2.15661 1.96722 -72.03699 603.57419
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480.0000 -74.35534 -72.36225 1.99308 1.92812 -72.42283 569.47726
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485.0000 -74.73510 -73.09601 1.63909 1.90193 -72.68125 510.54664
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490.0000 -74.84913 -72.92079 1.92835 1.84815 -73.21200 424.45033
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495.0000 -74.38755 -71.93318 2.45436 1.93453 -72.35953 532.02033
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500.0000 -74.88255 -72.58175 2.30080 1.92159 -72.48718 538.94631
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MELTING PROCESS: loop number 3 T-loop= 654.00000000000000
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main_MD> interactions number 3 at Temperature= 654.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.29759 -2.38234 2.65479
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force_rgl> df(natom) 2.17987 -0.13681 1.11165
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505.0000 -74.41524 -71.78647 2.62877 1.94464 -72.25971 557.93431
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510.0000 -73.88586 -71.69347 2.19239 2.04383 -71.28097 655.26202
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515.0000 -74.46107 -72.26273 2.19834 2.01953 -71.52071 626.40777
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520.0000 -73.36285 -71.21721 2.14564 2.00319 -71.68199 584.93943
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525.0000 -73.94415 -71.35737 2.58678 2.04332 -71.28601 623.29092
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530.0000 -74.01156 -71.11202 2.89954 2.03943 -71.32430 628.17212
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535.0000 -73.88715 -71.41543 2.47173 2.06724 -71.04987 637.56429
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540.0000 -73.78862 -70.92924 2.85937 2.03905 -71.32806 621.52429
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545.0000 -74.08327 -71.16677 2.91650 2.06421 -71.07978 645.26081
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550.0000 -73.80648 -71.88944 1.91704 1.99908 -71.72255 598.95483
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555.0000 -73.82801 -71.28707 2.54094 2.00660 -71.64837 612.55937
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560.0000 -73.80797 -70.78286 3.02510 2.09413 -70.78456 709.49300
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565.0000 -73.35490 -70.88478 2.47013 2.04739 -71.24582 646.01071
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570.0000 -73.83329 -71.07867 2.75462 2.05804 -71.14067 672.48467
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575.0000 -73.52603 -70.86682 2.65921 2.06721 -71.05019 647.40194
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580.0000 -73.81636 -71.54426 2.27210 2.07904 -70.93348 682.04246
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585.0000 -73.59854 -70.87948 2.71906 2.01658 -71.54988 619.00470
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590.0000 -73.57465 -71.59260 1.98205 2.04953 -71.22463 655.42870
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595.0000 -74.13928 -71.46591 2.67337 1.99091 -71.80317 588.06093
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600.0000 -73.82317 -71.37621 2.44696 2.01704 -71.54532 621.43946
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605.0000 -74.61623 -72.07692 2.53931 2.00854 -71.62915 622.47675
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610.0000 -73.98288 -71.37442 2.60845 1.99932 -71.72016 608.71118
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615.0000 -73.44231 -70.88906 2.55325 2.00768 -71.63767 643.55722
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620.0000 -74.76176 -72.34583 2.41593 2.02544 -71.46244 647.50262
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625.0000 -73.96616 -72.10324 1.86292 1.95025 -72.20441 543.58530
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630.0000 -74.33336 -72.18990 2.14347 1.94287 -72.27718 519.38490
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635.0000 -73.86414 -71.13974 2.72440 1.98652 -71.84645 587.91900
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640.0000 -73.51522 -70.75766 2.75756 2.06768 -71.04555 668.46501
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645.0000 -74.09350 -72.05850 2.03500 2.05304 -71.19001 679.16951
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650.0000 -74.64188 -72.90922 1.73267 1.91804 -72.52224 539.62441
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655.0000 -74.91122 -72.18316 2.72806 1.91915 -72.51134 557.41660
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660.0000 -73.75001 -71.54621 2.20380 1.99434 -71.76930 629.86682
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665.0000 -74.03457 -71.28092 2.75365 1.96966 -72.01290 569.34385
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670.0000 -73.94548 -71.72936 2.21612 2.01127 -71.60221 599.23590
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675.0000 -73.36338 -70.51286 2.85051 2.05574 -71.16335 651.72042
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680.0000 -74.36018 -71.51710 2.84308 2.07400 -70.98316 633.47456
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685.0000 -73.35413 -71.27149 2.08264 2.00743 -71.64018 602.30296
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690.0000 -72.78984 -69.93470 2.85515 2.09426 -70.78323 695.35374
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695.0000 -73.41527 -70.02261 3.39267 2.16131 -70.12162 767.42550
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700.0000 -73.47006 -70.49181 2.97825 2.09274 -70.79827 684.68058
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705.0000 -74.26657 -71.81261 2.45396 2.04250 -71.29407 650.11479
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710.0000 -74.85076 -72.47354 2.37722 1.90770 -72.62428 547.55304
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715.0000 -73.77251 -71.52108 2.25143 1.97932 -71.91748 597.06062
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720.0000 -73.16728 -71.23045 1.93682 2.03218 -71.39594 654.13149
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725.0000 -74.08540 -72.11071 1.97469 2.03208 -71.39692 630.93936
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730.0000 -73.40616 -70.77566 2.63051 2.02932 -71.42413 628.92988
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735.0000 -73.03151 -70.43499 2.59651 2.13217 -70.40916 734.45215
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740.0000 -73.84584 -71.26136 2.58448 2.09255 -70.80012 677.92089
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745.0000 -74.64919 -72.64017 2.00902 1.99829 -71.73032 561.60000
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750.0000 -74.11398 -71.88501 2.22897 1.97961 -71.91463 588.03396
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MELTING PROCESS: loop number 4 T-loop= 754.00000000000000
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main_MD> interactions number 4 at Temperature= 754.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 6.31657 2.62017 -5.08883
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force_rgl> df(natom) -0.22447 -2.53731 0.56084
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755.0000 -74.27501 -71.40121 2.87380 2.04401 -71.27918 646.41089
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760.0000 -74.45404 -71.47489 2.97916 1.99987 -71.71478 632.27381
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765.0000 -73.47015 -70.40456 3.06558 2.04485 -71.27090 666.42104
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770.0000 -74.00007 -70.84893 3.15114 2.09095 -70.81597 722.78662
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775.0000 -72.21450 -69.65801 2.55649 2.16382 -70.09683 748.29256
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780.0000 -72.74778 -69.56864 3.17914 2.18792 -69.85898 735.10938
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785.0000 -72.54676 -69.21515 3.33160 2.24442 -69.30150 823.27728
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790.0000 -72.33955 -69.35263 2.98693 2.27530 -68.99677 851.20906
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795.0000 -72.30188 -69.03565 3.26623 2.22612 -69.48199 835.28249
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800.0000 -72.62120 -69.18921 3.43200 2.26839 -69.06491 826.22990
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805.0000 -72.06766 -69.03777 3.02989 2.23650 -69.37958 804.07739
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810.0000 -72.46847 -69.21186 3.25661 2.27776 -68.97246 821.64641
|
|
815.0000 -72.65085 -69.52049 3.13036 2.25730 -69.17437 824.44308
|
|
820.0000 -72.68928 -70.07384 2.61543 2.20301 -69.71006 798.27440
|
|
825.0000 -73.12642 -70.41803 2.70839 2.11581 -70.57062 693.92629
|
|
830.0000 -73.27172 -69.95187 3.31985 2.14249 -70.30729 745.11931
|
|
835.0000 -72.81650 -69.88561 2.93089 2.16899 -70.04578 771.77766
|
|
840.0000 -73.75549 -70.41061 3.34487 2.13835 -70.34820 739.86189
|
|
845.0000 -73.40115 -70.26654 3.13461 2.11103 -70.61781 735.45727
|
|
850.0000 -73.02605 -70.30381 2.72225 2.13438 -70.38739 724.39644
|
|
855.0000 -73.60455 -70.95845 2.64610 2.17292 -70.00700 780.57290
|
|
860.0000 -73.75087 -70.62388 3.12698 2.12331 -70.49661 685.36782
|
|
865.0000 -73.85492 -71.00983 2.84509 2.07934 -70.93052 690.25188
|
|
870.0000 -73.10499 -70.22598 2.87901 2.10822 -70.64549 681.85310
|
|
875.0000 -73.15788 -69.42830 3.72958 2.15204 -70.21311 715.64454
|
|
880.0000 -72.93445 -69.66024 3.27421 2.23480 -69.39640 820.93248
|
|
885.0000 -72.28517 -68.88149 3.40368 2.21977 -69.54469 769.88077
|
|
890.0000 -72.69777 -69.97059 2.72717 2.23146 -69.42935 794.71914
|
|
895.0000 -73.44551 -70.33258 3.11293 2.15699 -70.16421 750.81260
|
|
900.0000 -72.93002 -69.80662 3.12339 2.18820 -69.85623 791.65929
|
|
905.0000 -73.62056 -70.43274 3.18783 2.18949 -69.84352 801.05719
|
|
910.0000 -73.31171 -70.83766 2.47405 2.11858 -70.54329 748.28884
|
|
915.0000 -73.81198 -71.19089 2.62109 2.06725 -71.04984 684.11742
|
|
920.0000 -73.14227 -70.16486 2.97741 2.08666 -70.85827 666.50375
|
|
925.0000 -72.91952 -69.91826 3.00126 2.12960 -70.43456 761.78523
|
|
930.0000 -73.38906 -69.93008 3.45898 2.16783 -70.05727 775.86147
|
|
935.0000 -72.50732 -69.62289 2.88444 2.20872 -69.65371 818.00631
|
|
940.0000 -72.63764 -69.89142 2.74621 2.20563 -69.68422 792.78448
|
|
945.0000 -72.38370 -69.29172 3.09198 2.20674 -69.67329 765.50292
|
|
950.0000 -73.40115 -70.15900 3.24215 2.24076 -69.33760 809.06604
|
|
955.0000 -72.48173 -68.80297 3.67875 2.25190 -69.22761 841.14251
|
|
960.0000 -72.13945 -68.72191 3.41753 2.27626 -68.98724 877.00086
|
|
965.0000 -72.90082 -69.20445 3.69637 2.29123 -68.83956 860.38405
|
|
970.0000 -73.36217 -69.58150 3.78068 2.23512 -69.39324 813.52677
|
|
975.0000 -73.57902 -70.06190 3.51712 2.22608 -69.48240 855.28165
|
|
980.0000 -72.81080 -69.95222 2.85857 2.18163 -69.92104 758.94229
|
|
985.0000 -72.20904 -69.13131 3.07773 2.23523 -69.39216 823.62384
|
|
990.0000 -72.65911 -69.44883 3.21028 2.35082 -68.25151 939.50771
|
|
995.0000 -72.88117 -68.96036 3.92081 2.22911 -69.45254 852.99920
|
|
1000.0000 -72.40447 -68.73878 3.66569 2.31568 -68.59824 872.90195
|
|
MELTING PROCESS: loop number 5 T-loop= 854.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 854.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.23790 0.31502 -0.26934
|
|
force_rgl> df(natom) -1.59348 -0.54500 2.44968
|
|
1005.0000 -72.42788 -68.99392 3.43396 2.23209 -69.42317 844.16382
|
|
1010.0000 -71.93546 -68.52918 3.40628 2.32565 -68.49985 911.20489
|
|
1015.0000 -72.25530 -68.67996 3.57534 2.28730 -68.87829 874.20946
|
|
1020.0000 -72.33209 -67.64815 4.68394 2.32775 -68.47916 875.28731
|
|
1025.0000 -71.85355 -67.53538 4.31818 2.39410 -67.82439 948.68274
|
|
1030.0000 -71.92889 -68.88077 3.04813 2.32645 -68.49200 901.07901
|
|
1035.0000 -72.30451 -69.39616 2.90835 2.24022 -69.34291 846.43399
|
|
1040.0000 -72.29904 -69.62621 2.67283 2.25491 -69.19795 839.34454
|
|
1045.0000 -73.20321 -70.97642 2.22678 2.13766 -70.35497 748.69439
|
|
1050.0000 -73.05418 -70.35603 2.69815 2.12131 -70.51629 758.13233
|
|
1055.0000 -73.72258 -70.63687 3.08572 2.13919 -70.33984 760.16724
|
|
1060.0000 -72.06990 -68.51178 3.55812 2.19006 -69.83790 812.13845
|
|
1065.0000 -72.70233 -69.75089 2.95144 2.26305 -69.11763 786.61210
|
|
1070.0000 -71.96056 -68.47316 3.48740 2.23288 -69.41535 759.92715
|
|
1075.0000 -71.79260 -67.77568 4.01691 2.38602 -67.90409 912.77314
|
|
1080.0000 -73.06568 -68.89113 4.17455 2.35581 -68.20227 892.33480
|
|
1085.0000 -72.06023 -68.36858 3.69165 2.38058 -67.95777 985.43666
|
|
1090.0000 -72.46252 -68.93889 3.52362 2.30508 -68.70287 869.13869
|
|
1095.0000 -72.90477 -69.60423 3.30054 2.32323 -68.52375 938.66346
|
|
1100.0000 -72.57232 -68.89225 3.68007 2.21911 -69.55119 843.17094
|
|
1105.0000 -72.80010 -69.48148 3.31862 2.30509 -68.70278 878.89337
|
|
1110.0000 -72.18560 -68.14409 4.04151 2.32706 -68.48592 892.57088
|
|
1115.0000 -71.96818 -68.75230 3.21588 2.33766 -68.38138 904.43693
|
|
1120.0000 -72.27045 -69.39196 2.87849 2.23752 -69.36955 817.62304
|
|
1125.0000 -72.91833 -69.38464 3.53369 2.25816 -69.16582 820.57991
|
|
1130.0000 -72.79380 -70.53428 2.25952 2.15259 -70.20762 754.96122
|
|
1135.0000 -72.27736 -69.06245 3.21491 2.16801 -70.05553 757.04192
|
|
1140.0000 -71.45753 -68.85278 2.60474 2.30949 -68.65931 884.10809
|
|
1145.0000 -72.15415 -68.76770 3.38645 2.27830 -68.96714 850.08937
|
|
1150.0000 -70.40221 -67.33918 3.06303 2.40027 -67.76343 952.60234
|
|
1155.0000 -71.96724 -68.09301 3.87423 2.42732 -67.49659 993.32460
|
|
1160.0000 -71.47721 -67.68626 3.79095 2.38596 -67.90472 952.92875
|
|
1165.0000 -72.71869 -69.57544 3.14326 2.32714 -68.48519 880.84298
|
|
1170.0000 -73.41190 -68.48944 4.92245 2.28581 -68.89305 861.22482
|
|
1175.0000 -71.88999 -68.21271 3.67728 2.31794 -68.57595 842.52087
|
|
1180.0000 -72.96473 -69.27188 3.69285 2.30060 -68.74708 859.75499
|
|
1185.0000 -73.02873 -69.34586 3.68287 2.22224 -69.52036 812.22905
|
|
1190.0000 -71.55332 -68.48244 3.07088 2.32500 -68.50631 879.79930
|
|
1195.0000 -72.29431 -69.14706 3.14724 2.31670 -68.58816 936.30533
|
|
1200.0000 -72.30944 -69.17349 3.13595 2.27745 -68.97553 869.28946
|
|
1205.0000 -71.46276 -68.52430 2.93846 2.25037 -69.24275 852.49047
|
|
1210.0000 -72.10573 -69.30423 2.80150 2.30198 -68.73341 869.04097
|
|
1215.0000 -71.20368 -68.47592 2.72776 2.29437 -68.80848 889.23513
|
|
1220.0000 -71.17190 -68.50302 2.66889 2.34384 -68.32038 892.65912
|
|
1225.0000 -71.72941 -67.46137 4.26804 2.39497 -67.81578 963.33006
|
|
1230.0000 -70.36184 -67.05955 3.30229 2.50005 -66.77882 1026.67767
|
|
1235.0000 -70.85791 -67.53922 3.31869 2.45692 -67.20443 989.96171
|
|
1240.0000 -71.74467 -67.32621 4.41846 2.46837 -67.09142 1041.84375
|
|
1245.0000 -71.19829 -67.68818 3.51011 2.39119 -67.85308 902.17010
|
|
1250.0000 -72.99497 -69.66601 3.32896 2.34621 -68.29692 888.86453
|
|
MELTING PROCESS: loop number 6 T-loop= 954.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 954.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.96092 -0.36760 -1.62348
|
|
force_rgl> df(natom) 0.21541 -2.29809 0.56494
|
|
1255.0000 -70.78701 -68.18546 2.60155 2.33657 -68.39205 856.29800
|
|
1260.0000 -71.89338 -68.44030 3.45308 2.32366 -68.51948 874.32068
|
|
1265.0000 -71.91107 -68.26368 3.64739 2.33799 -68.37806 879.45996
|
|
1270.0000 -71.52676 -66.33428 5.19248 2.46789 -67.09620 1033.35711
|
|
1275.0000 -71.71426 -66.93287 4.78138 2.44885 -67.28408 962.36086
|
|
1280.0000 -70.96840 -68.40799 2.56041 2.38951 -67.86968 962.89819
|
|
1285.0000 -70.88876 -67.31615 3.57261 2.40139 -67.75245 953.27480
|
|
1290.0000 -70.80102 -67.45904 3.34198 2.43839 -67.38729 954.87909
|
|
1295.0000 -71.50490 -67.33363 4.17127 2.45701 -67.20359 955.62471
|
|
1300.0000 -71.66291 -66.67501 4.98790 2.48105 -66.96636 1003.67867
|
|
1305.0000 -70.87127 -66.62729 4.24398 2.45608 -67.21276 1031.81607
|
|
1310.0000 -72.27506 -69.05833 3.21673 2.38089 -67.95474 970.30484
|
|
1315.0000 -71.59652 -68.14045 3.45607 2.31016 -68.65268 870.92263
|
|
1320.0000 -71.11016 -67.58317 3.52699 2.38274 -67.93650 977.25687
|
|
1325.0000 -72.22322 -68.35701 3.86621 2.43290 -67.44147 992.48983
|
|
1330.0000 -73.84898 -70.14521 3.70377 2.21665 -69.57550 807.49248
|
|
1335.0000 -73.43919 -70.35280 3.08639 2.12366 -70.49311 748.23173
|
|
1340.0000 -73.87802 -69.24879 4.62923 2.20830 -69.65788 827.33427
|
|
1345.0000 -71.85032 -68.56507 3.28525 2.32806 -68.47604 935.47128
|
|
1350.0000 -72.62223 -69.14399 3.47824 2.32863 -68.47045 950.30177
|
|
1355.0000 -72.59630 -68.48524 4.11106 2.25694 -69.17793 828.58325
|
|
1360.0000 -72.55856 -68.77576 3.78281 2.28504 -68.90063 864.74533
|
|
1365.0000 -72.86697 -68.92318 3.94379 2.28175 -68.93307 863.34444
|
|
1370.0000 -71.49219 -67.63230 3.85988 2.29235 -68.82851 907.41869
|
|
1375.0000 -72.27650 -69.66633 2.61016 2.35844 -68.17629 880.19607
|
|
1380.0000 -71.65722 -68.10251 3.55471 2.25498 -69.19721 804.18056
|
|
1385.0000 -73.24690 -69.55489 3.69202 2.29246 -68.82735 872.48462
|
|
1390.0000 -71.11139 -67.66259 3.44879 2.26893 -69.05956 858.91988
|
|
1395.0000 -70.50658 -66.91508 3.59150 2.55133 -66.27275 1064.08500
|
|
1400.0000 -71.92734 -67.64265 4.28469 2.49112 -66.86698 1066.91276
|
|
1405.0000 -71.40445 -67.72347 3.68099 2.43810 -67.39021 992.02694
|
|
1410.0000 -70.86091 -67.21996 3.64095 2.45655 -67.20807 975.73520
|
|
1415.0000 -72.17020 -68.38226 3.78793 2.45629 -67.21064 995.40514
|
|
1420.0000 -72.43206 -69.47756 2.95450 2.33744 -68.38351 942.73203
|
|
1425.0000 -73.41353 -70.07929 3.33425 2.21393 -69.60232 826.73694
|
|
1430.0000 -72.50825 -69.03266 3.47559 2.20329 -69.70733 800.77868
|
|
1435.0000 -71.78973 -68.41006 3.37967 2.28860 -68.86543 852.02272
|
|
1440.0000 -71.92170 -68.72619 3.19551 2.37386 -68.02415 942.01656
|
|
1445.0000 -69.74888 -66.69319 3.05569 2.41285 -67.63938 983.44722
|
|
1450.0000 -72.38101 -68.73432 3.64669 2.39176 -67.84751 930.82038
|
|
1455.0000 -71.38608 -68.76785 2.61822 2.26013 -69.14643 799.14213
|
|
1460.0000 -71.22908 -67.59417 3.63491 2.33896 -68.36847 861.84269
|
|
1465.0000 -72.50925 -68.75569 3.75356 2.38334 -67.93052 945.13591
|
|
1470.0000 -71.23597 -67.89797 3.33800 2.38248 -67.93907 935.61812
|
|
1475.0000 -72.05280 -67.43552 4.61728 2.39261 -67.83907 971.46495
|
|
1480.0000 -71.58445 -68.54549 3.03896 2.29943 -68.75859 889.58687
|
|
1485.0000 -73.30045 -69.14774 4.15271 2.24693 -69.27671 807.35005
|
|
1490.0000 -71.94620 -67.73678 4.20942 2.32699 -68.48664 928.30122
|
|
1495.0000 -72.30742 -68.48226 3.82515 2.36026 -68.15827 901.57703
|
|
1500.0000 -69.35960 -65.98463 3.37497 2.48325 -66.94461 1045.99335
|
|
MELTING PROCESS: loop number 7 T-loop= 1054.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1054.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.81689 1.45926 -1.71733
|
|
force_rgl> df(natom) 1.85649 -1.14127 -1.09526
|
|
1505.0000 -71.25115 -66.84332 4.40783 2.59729 -65.81925 1142.11022
|
|
1510.0000 -71.83682 -67.68395 4.15287 2.45776 -67.19611 1072.12335
|
|
1515.0000 -70.61641 -66.77032 3.84609 2.41770 -67.59143 991.30564
|
|
1520.0000 -69.77914 -65.45011 4.32904 2.55599 -66.22680 1083.92036
|
|
1525.0000 -71.13800 -66.25025 4.88775 2.66584 -65.14276 1185.65921
|
|
1530.0000 -71.51066 -66.86899 4.64167 2.52241 -66.55818 1053.21762
|
|
1535.0000 -70.73774 -65.84680 4.89094 2.54922 -66.29362 1087.83772
|
|
1540.0000 -70.45189 -65.90516 4.54674 2.61195 -65.67454 1152.29391
|
|
1545.0000 -70.68762 -65.93301 4.75461 2.55758 -66.21110 1166.10768
|
|
1550.0000 -69.39990 -66.17435 3.22555 2.54148 -66.37001 1112.85643
|
|
1555.0000 -70.22807 -66.06362 4.16445 2.57430 -66.04612 1059.19006
|
|
1560.0000 -70.44164 -66.56206 3.87958 2.47845 -66.99194 1015.77339
|
|
1565.0000 -72.20627 -69.02620 3.18007 2.39738 -67.79200 981.87147
|
|
1570.0000 -71.54001 -68.18450 3.35551 2.32414 -68.51470 897.92986
|
|
1575.0000 -72.12855 -67.75223 4.37632 2.35666 -68.19387 930.06921
|
|
1580.0000 -69.61444 -65.98464 3.62980 2.49729 -66.80607 1083.68139
|
|
1585.0000 -70.79095 -66.04934 4.74160 2.54721 -66.31343 1088.99143
|
|
1590.0000 -71.29764 -67.24072 4.05691 2.50036 -66.77577 1036.62435
|
|
1595.0000 -71.57819 -66.87109 4.70711 2.49242 -66.85409 1093.00745
|
|
1600.0000 -71.92016 -67.95406 3.96610 2.48962 -66.88172 1049.75288
|
|
1605.0000 -72.04120 -68.32584 3.71536 2.40215 -67.74495 983.63387
|
|
1610.0000 -71.68395 -67.47602 4.20793 2.48582 -66.91926 1048.53958
|
|
1615.0000 -72.32554 -67.76488 4.56066 2.42097 -67.55917 977.96300
|
|
1620.0000 -71.22871 -65.28383 5.94488 2.48944 -66.88357 1075.51110
|
|
1625.0000 -70.58008 -66.63854 3.94154 2.58884 -65.90258 1128.18633
|
|
1630.0000 -70.87854 -65.97578 4.90276 2.63552 -65.44196 1156.42247
|
|
1635.0000 -70.88499 -66.40806 4.47693 2.51485 -66.63281 1057.31815
|
|
1640.0000 -70.45649 -66.59523 3.86126 2.53059 -66.47745 1078.78823
|
|
1645.0000 -70.55141 -65.21149 5.33992 2.64436 -65.35472 1200.03842
|
|
1650.0000 -71.16667 -65.87473 5.29194 2.59297 -65.86183 1129.87333
|
|
1655.0000 -70.57956 -64.86684 5.71273 2.71092 -64.69793 1267.57268
|
|
1660.0000 -70.58355 -67.41693 3.16662 2.56244 -66.16310 1124.79404
|
|
1665.0000 -69.93027 -65.61661 4.31366 2.54299 -66.35506 1016.92012
|
|
1670.0000 -70.10383 -65.90396 4.19988 2.63438 -65.45322 1142.44024
|
|
1675.0000 -69.84266 -66.33030 3.51236 2.52835 -66.49960 1057.00230
|
|
1680.0000 -70.30867 -65.89128 4.41738 2.56987 -66.08980 1041.75195
|
|
1685.0000 -70.80679 -66.94519 3.86160 2.56626 -66.12550 1076.68328
|
|
1690.0000 -71.08173 -66.70092 4.38081 2.48238 -66.95317 1062.94735
|
|
1695.0000 -70.99404 -66.50073 4.49331 2.52951 -66.48810 1037.15280
|
|
1700.0000 -70.07395 -66.01479 4.05917 2.52037 -66.57832 1105.50628
|
|
1705.0000 -71.52984 -67.34356 4.18628 2.53882 -66.39624 1106.64600
|
|
1710.0000 -70.22734 -66.22515 4.00219 2.50923 -66.68819 1075.28258
|
|
1715.0000 -70.02275 -65.99028 4.03247 2.55833 -66.20373 1147.36087
|
|
1720.0000 -69.77637 -65.22299 4.55338 2.54825 -66.30314 1061.32288
|
|
1725.0000 -70.18549 -66.08961 4.09588 2.52842 -66.49885 1068.24193
|
|
1730.0000 -70.59872 -65.34545 5.25327 2.62228 -65.57265 1179.58648
|
|
1735.0000 -69.10377 -64.37204 4.73174 2.65681 -65.23185 1176.48647
|
|
1740.0000 -71.24330 -67.00120 4.24211 2.60375 -65.75548 1117.09098
|
|
1745.0000 -71.75032 -67.93150 3.81882 2.48378 -66.93936 1015.89813
|
|
1750.0000 -70.48167 -67.27862 3.20305 2.37662 -67.99689 957.35721
|
|
MELTING PROCESS: loop number 8 T-loop= 1154.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1154.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.33862 3.00107 2.32270
|
|
force_rgl> df(natom) -1.21592 -4.30971 0.20763
|
|
1755.0000 -70.31585 -66.07872 4.23714 2.62357 -65.55988 1169.97897
|
|
1760.0000 -70.97677 -65.16400 5.81277 2.56144 -66.17305 1171.00711
|
|
1765.0000 -69.34505 -65.31298 4.03206 2.67496 -65.05274 1216.51725
|
|
1770.0000 -70.80965 -65.61744 5.19221 2.68291 -64.97434 1155.28528
|
|
1775.0000 -70.24169 -65.82745 4.41424 2.62989 -65.49749 1209.22394
|
|
1780.0000 -70.02660 -64.48304 5.54356 2.65812 -65.21899 1216.02341
|
|
1785.0000 -69.85232 -65.93921 3.91311 2.71179 -64.68932 1241.09014
|
|
1790.0000 -70.51434 -66.77140 3.74294 2.58838 -65.90720 1070.52821
|
|
1795.0000 -70.27178 -66.61032 3.66146 2.50558 -66.72428 1030.41734
|
|
1800.0000 -70.46979 -65.93968 4.53011 2.59211 -65.87033 1120.65988
|
|
1805.0000 -69.23436 -64.94189 4.29246 2.65228 -65.27658 1161.95013
|
|
1810.0000 -70.97395 -67.68672 3.28723 2.59468 -65.84495 1159.97389
|
|
1815.0000 -70.69249 -66.77698 3.91551 2.51838 -66.59797 1012.14278
|
|
1820.0000 -71.30588 -66.74285 4.56303 2.53976 -66.38696 1090.85237
|
|
1825.0000 -71.28932 -67.58785 3.70146 2.44670 -67.30525 1024.45119
|
|
1830.0000 -71.26448 -67.59449 3.66999 2.40237 -67.74279 1016.46247
|
|
1835.0000 -71.23703 -66.52728 4.70975 2.44448 -67.32720 1015.75776
|
|
1840.0000 -71.40940 -67.97614 3.43325 2.46935 -67.08175 1026.49216
|
|
1845.0000 -69.17721 -66.31284 2.86437 2.43167 -67.45360 969.89558
|
|
1850.0000 -69.66182 -64.84958 4.81223 2.66171 -65.18356 1165.54717
|
|
1855.0000 -70.69551 -65.87736 4.81815 2.67340 -65.06820 1242.86882
|
|
1860.0000 -70.24160 -65.15887 5.08274 2.71477 -64.65988 1229.40275
|
|
1865.0000 -69.49730 -63.47841 6.01889 2.66722 -65.12917 1174.25603
|
|
1870.0000 -71.36855 -66.27680 5.09175 2.65495 -65.25025 1192.98972
|
|
1875.0000 -69.55313 -64.25364 5.29949 2.67315 -65.07058 1208.78991
|
|
1880.0000 -69.16880 -64.59530 4.57350 2.72209 -64.58766 1210.09950
|
|
1885.0000 -70.60251 -65.74814 4.85437 2.67900 -65.01294 1165.97173
|
|
1890.0000 -70.89109 -66.58858 4.30250 2.58304 -65.95983 1141.58345
|
|
1895.0000 -69.91155 -64.67521 5.23633 2.53830 -66.40134 1075.81644
|
|
1900.0000 -69.08735 -64.74226 4.34509 2.72757 -64.53355 1202.78351
|
|
1905.0000 -71.23674 -66.97345 4.26329 2.64299 -65.36825 1144.86264
|
|
1910.0000 -71.39630 -67.66006 3.73624 2.58338 -65.95653 1115.73738
|
|
1915.0000 -70.08847 -65.29388 4.79458 2.50416 -66.73826 1086.17385
|
|
1920.0000 -68.98620 -64.12636 4.85984 2.65161 -65.28318 1166.20766
|
|
1925.0000 -69.90368 -65.68773 4.21595 2.64231 -65.37492 1172.64021
|
|
1930.0000 -69.18355 -63.96434 5.21921 2.65738 -65.22625 1186.20845
|
|
1935.0000 -69.70794 -65.88349 3.82445 2.68891 -64.91507 1199.47855
|
|
1940.0000 -70.47801 -66.63650 3.84150 2.59369 -65.85479 1114.33617
|
|
1945.0000 -71.40430 -67.53069 3.87361 2.44854 -67.28719 966.03492
|
|
1950.0000 -69.92613 -66.69427 3.23186 2.56275 -66.16007 1095.34617
|
|
1955.0000 -70.66408 -65.44252 5.22156 2.55865 -66.20057 1043.69587
|
|
1960.0000 -71.17219 -66.45291 4.71927 2.53511 -66.43288 1053.03912
|
|
1965.0000 -70.53648 -66.50408 4.03240 2.47019 -67.07353 1050.91280
|
|
1970.0000 -70.43259 -65.53323 4.89937 2.58969 -65.89422 1123.71641
|
|
1975.0000 -70.87214 -65.85998 5.01216 2.59846 -65.80772 1177.79600
|
|
1980.0000 -71.45164 -66.25840 5.19324 2.56342 -66.15343 1110.09866
|
|
1985.0000 -70.86181 -66.47358 4.38823 2.52097 -66.57241 1053.91955
|
|
1990.0000 -70.94472 -66.90149 4.04323 2.51019 -66.67873 1030.42865
|
|
1995.0000 -70.38674 -66.39149 3.99525 2.51256 -66.65540 1058.44733
|
|
2000.0000 -71.07734 -66.82989 4.24745 2.54878 -66.29790 1115.72941
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 16.8148523 [s].
|
|
main_MD> Deallocating global variables
|