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_20.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 = 20 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: 20 2000
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main_MD> Size of nv and nvoiz: 20 2000
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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 = 20
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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> 8.7524670139704594E-002 0.13048447758546472 -9.9739436727075775E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33726763393244574 0.29351661858255734 0.29913833196499068 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9085614812365279E-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) -0.38394 0.36173 -0.26728
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force_rgl> df(natom) 1.59826 0.11962 -0.97918
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preparo> THERMALIZATION PROCESS AT 314.74112615841841
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -45.698182906431349 1.2603519522650304 -46.958534858696382 4.1539227108645151E-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= 416.00000000000000
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main_MD> interactions number 1 at Temperature= 416.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.97305 -0.29437 -0.26806
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force_rgl> df(natom) 0.84712 0.27071 -0.12321
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5.0000 -46.92380 -45.56725 1.35655 1.80259 -45.71838 447.54597
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10.0000 -47.32820 -46.07497 1.25323 1.78735 -45.83066 446.74037
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15.0000 -47.06735 -45.77082 1.29653 1.74290 -46.15820 416.73987
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20.0000 -47.04633 -46.16297 0.88335 1.79022 -45.80955 488.38921
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25.0000 -47.55095 -46.57848 0.97246 1.71218 -46.38454 373.55277
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30.0000 -47.38626 -46.61030 0.77596 1.68031 -46.61938 336.43374
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35.0000 -47.34730 -46.17159 1.17572 1.73432 -46.22140 409.29763
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40.0000 -47.01363 -45.68068 1.33295 1.77637 -45.91161 490.59177
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45.0000 -46.93015 -46.05249 0.87767 1.78192 -45.87067 473.26977
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50.0000 -47.54967 -46.50671 1.04296 1.75624 -46.05991 436.66578
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55.0000 -47.37595 -46.14700 1.22895 1.74158 -46.16792 432.35105
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60.0000 -47.22193 -46.33481 0.88712 1.72113 -46.31860 381.27449
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65.0000 -47.42380 -45.73496 1.68885 1.78562 -45.84345 481.83357
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70.0000 -47.19908 -45.99220 1.20687 1.77313 -45.93546 459.35259
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75.0000 -47.16390 -45.60448 1.55942 1.78870 -45.82073 498.86987
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80.0000 -47.39304 -46.35914 1.03391 1.76860 -45.96883 452.49091
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85.0000 -47.27896 -46.13840 1.14057 1.72361 -46.30030 399.20511
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90.0000 -47.39816 -46.37978 1.01838 1.72899 -46.26069 402.50229
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95.0000 -47.07677 -46.02729 1.04948 1.71303 -46.37830 375.32379
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100.0000 -47.24730 -46.18739 1.05992 1.70980 -46.40211 381.71247
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105.0000 -47.38038 -46.55940 0.82097 1.72278 -46.30647 403.03306
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110.0000 -47.29476 -46.23760 1.05717 1.73300 -46.23112 420.42524
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115.0000 -46.90637 -45.65935 1.24701 1.74227 -46.16286 433.13353
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120.0000 -47.53748 -46.36080 1.17668 1.73176 -46.24026 403.46309
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125.0000 -47.34749 -46.43728 0.91021 1.72379 -46.29903 395.07134
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130.0000 -47.18174 -46.39876 0.78298 1.70483 -46.43869 370.68485
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135.0000 -47.22895 -46.14308 1.08588 1.75779 -46.04846 418.96608
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140.0000 -46.50206 -45.50188 1.00018 1.78891 -45.81921 447.25262
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145.0000 -46.98524 -45.47326 1.51198 1.81891 -45.59813 489.05999
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150.0000 -46.86249 -45.87838 0.98411 1.83924 -45.44837 500.75517
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155.0000 -47.56673 -46.40695 1.15978 1.71341 -46.37549 347.21384
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160.0000 -47.47380 -46.65669 0.81711 1.69575 -46.50561 342.01915
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165.0000 -47.09566 -46.42933 0.66632 1.67266 -46.67572 305.04869
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170.0000 -47.30246 -46.33041 0.97205 1.70920 -46.40651 344.29163
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175.0000 -47.03478 -45.99817 1.03661 1.76085 -46.02595 414.01462
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180.0000 -47.13375 -46.48959 0.64415 1.73033 -46.25085 389.33377
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185.0000 -47.10067 -46.25515 0.84551 1.70800 -46.41538 346.59813
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190.0000 -46.89908 -45.80601 1.09306 1.78468 -45.85039 452.66783
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195.0000 -47.13790 -46.13469 1.00321 1.74498 -46.14287 402.81872
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200.0000 -47.46781 -46.45062 1.01719 1.74209 -46.16417 385.94522
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205.0000 -46.87953 -45.79725 1.08227 1.75194 -46.09156 424.21234
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210.0000 -47.21788 -46.30423 0.91365 1.75621 -46.06014 430.49669
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215.0000 -46.97639 -46.05703 0.91935 1.75313 -46.08281 414.00898
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220.0000 -47.53079 -46.32279 1.20801 1.75090 -46.09928 421.04553
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225.0000 -47.36224 -46.13449 1.22775 1.70525 -46.43559 348.66085
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230.0000 -47.24257 -46.10517 1.13740 1.74614 -46.13433 398.40322
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235.0000 -46.78934 -45.95394 0.83539 1.75693 -46.05481 418.84557
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240.0000 -46.89757 -45.78817 1.10940 1.77841 -45.89656 430.42275
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245.0000 -46.79967 -45.61290 1.18676 1.77493 -45.92224 410.50680
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250.0000 -46.81599 -45.82484 0.99115 1.79400 -45.78168 434.73465
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MELTING PROCESS: loop number 2 T-loop= 516.00000000000000
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main_MD> interactions number 2 at Temperature= 516.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.30527 -2.30433 -1.30964
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force_rgl> df(natom) 2.84397 -0.26341 -0.49536
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255.0000 -46.83647 -45.56031 1.27616 1.78293 -45.86323 412.81863
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260.0000 -46.97783 -45.86323 1.11460 1.80037 -45.73473 448.15252
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265.0000 -46.57590 -44.85683 1.71907 1.83647 -45.46880 505.95065
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270.0000 -46.49304 -45.37330 1.11974 1.86662 -45.24662 529.93439
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275.0000 -46.64200 -45.25449 1.38752 1.85667 -45.31996 515.99715
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280.0000 -46.78712 -45.38133 1.40579 1.82421 -45.55907 540.43615
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285.0000 -47.15823 -45.74796 1.41027 1.83534 -45.47713 549.38532
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290.0000 -46.60673 -45.24173 1.36500 1.81689 -45.61303 511.58316
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295.0000 -46.46837 -45.08170 1.38667 1.87850 -45.15907 584.89730
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300.0000 -46.54962 -45.03211 1.51751 1.91836 -44.86540 637.00503
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305.0000 -47.17013 -46.01363 1.15650 1.83658 -45.46798 565.47207
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310.0000 -47.27203 -45.72415 1.54788 1.77782 -45.90090 464.85959
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315.0000 -46.97178 -45.49991 1.47188 1.83493 -45.48011 538.36313
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320.0000 -46.72894 -45.32186 1.40708 1.88912 -45.08087 616.94483
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325.0000 -46.97633 -45.73049 1.24584 1.85557 -45.32805 571.56220
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330.0000 -47.03753 -45.88874 1.14879 1.77264 -45.93910 462.09995
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335.0000 -46.72980 -45.52354 1.20627 1.78290 -45.86351 475.77135
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340.0000 -47.10123 -46.01858 1.08265 1.78886 -45.81957 423.78466
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345.0000 -47.10165 -45.82410 1.27756 1.77193 -45.94429 409.05695
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350.0000 -46.79786 -45.58300 1.21486 1.82343 -45.56483 473.11307
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355.0000 -47.19259 -45.77979 1.41280 1.81872 -45.59956 480.07802
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360.0000 -47.12532 -45.63881 1.48651 1.79770 -45.75443 483.18509
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365.0000 -47.24913 -45.91091 1.33822 1.75864 -46.04222 453.69827
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370.0000 -47.35457 -45.89942 1.45514 1.76575 -45.98983 461.85859
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375.0000 -46.98109 -45.54757 1.43352 1.82195 -45.57577 509.97440
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380.0000 -46.81566 -45.61363 1.20203 1.84104 -45.43507 547.06213
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385.0000 -47.06322 -45.47980 1.58342 1.80848 -45.67500 513.97221
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390.0000 -46.97695 -45.65963 1.31733 1.83088 -45.50999 532.09579
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395.0000 -47.00353 -45.85617 1.14736 1.78315 -45.86160 456.40915
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400.0000 -46.63991 -45.01117 1.62873 1.83872 -45.45220 536.88605
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405.0000 -46.35721 -45.05381 1.30341 1.93032 -44.77728 661.54626
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410.0000 -46.87623 -45.59218 1.28405 1.86182 -45.28201 571.49188
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415.0000 -47.27528 -45.89646 1.37882 1.78865 -45.82115 497.45879
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420.0000 -47.08735 -45.67309 1.41427 1.81664 -45.61486 538.48602
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425.0000 -47.07247 -45.61228 1.46019 1.79951 -45.74111 510.80105
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430.0000 -47.23349 -46.10730 1.12618 1.78939 -45.81564 498.39780
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435.0000 -47.28422 -45.91375 1.37047 1.75866 -46.04210 461.38574
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440.0000 -46.99526 -45.74143 1.25383 1.76737 -45.97793 451.87183
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445.0000 -47.05880 -45.27832 1.78048 1.83701 -45.46481 538.52407
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450.0000 -46.46920 -45.13881 1.33039 1.84308 -45.42009 512.67272
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455.0000 -46.73979 -45.44868 1.29111 1.85272 -45.34901 536.17560
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460.0000 -46.68875 -45.26742 1.42133 1.84262 -45.42343 507.97117
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465.0000 -45.82520 -44.28263 1.54257 1.93760 -44.72361 582.43165
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470.0000 -46.61866 -45.21844 1.40022 1.94936 -44.63700 596.60370
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475.0000 -46.79723 -45.07843 1.71881 1.89550 -45.03381 547.12729
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480.0000 -46.96970 -45.66579 1.30391 1.84962 -45.37189 491.09435
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485.0000 -46.97338 -45.48906 1.48432 1.82088 -45.58365 529.21354
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490.0000 -46.23621 -44.41724 1.81897 1.89005 -45.07402 613.17207
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495.0000 -46.62844 -45.42530 1.20314 1.87694 -45.17062 571.37874
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500.0000 -46.91622 -45.94235 0.97388 1.79306 -45.78861 480.33584
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MELTING PROCESS: loop number 3 T-loop= 616.00000000000000
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main_MD> interactions number 3 at Temperature= 616.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.27706 3.07479 -0.24635
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force_rgl> df(natom) 0.40842 2.21903 -1.55252
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505.0000 -46.28853 -45.09138 1.19714 1.82912 -45.52295 483.79824
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510.0000 -46.51811 -45.10108 1.41703 1.90513 -44.96288 617.74750
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515.0000 -46.75445 -45.67695 1.07750 1.83282 -45.49563 508.10784
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520.0000 -46.45543 -45.48491 0.97052 1.83193 -45.50225 526.71040
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525.0000 -46.38598 -45.01804 1.36794 1.82682 -45.53989 556.61900
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530.0000 -47.26432 -46.17075 1.09357 1.81702 -45.61208 514.58639
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535.0000 -47.24941 -45.72593 1.52348 1.76059 -46.02789 458.71063
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540.0000 -47.17595 -45.25171 1.92424 1.87206 -45.20653 620.29277
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545.0000 -46.86477 -45.23614 1.62863 1.84979 -45.37063 554.10046
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550.0000 -46.67122 -44.94400 1.72721 1.85677 -45.31917 581.00220
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555.0000 -46.48517 -44.38870 2.09647 1.89925 -45.00624 586.92542
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560.0000 -46.53456 -44.78021 1.75435 1.93034 -44.77716 580.97610
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565.0000 -46.56321 -45.16237 1.40084 1.93249 -44.76132 601.73356
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570.0000 -45.43300 -44.00436 1.42864 1.98844 -44.34902 654.21896
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575.0000 -46.55072 -44.70579 1.84492 2.00266 -44.24426 687.98843
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580.0000 -46.53537 -44.41228 2.12309 1.95468 -44.59777 686.21958
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585.0000 -46.51608 -44.68395 1.83213 1.97464 -44.45076 689.31482
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590.0000 -46.54315 -44.67627 1.86688 1.91138 -44.91687 626.39256
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595.0000 -46.10770 -44.54639 1.56131 1.96890 -44.49304 711.14178
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600.0000 -46.46055 -44.76859 1.69196 1.95312 -44.60930 693.51567
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605.0000 -47.13437 -45.23987 1.89450 1.88233 -45.13087 612.96601
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610.0000 -47.14105 -45.83552 1.30552 1.87947 -45.15195 605.44855
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615.0000 -46.82834 -45.51443 1.31391 1.79258 -45.79218 500.90864
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620.0000 -46.81455 -45.35581 1.45874 1.89004 -45.07405 613.08795
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625.0000 -46.51817 -45.17641 1.34175 1.84372 -45.41535 543.83421
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630.0000 -46.63960 -45.20659 1.43301 1.87129 -45.21221 563.68167
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635.0000 -47.03583 -45.23320 1.80263 1.85610 -45.32414 602.97680
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640.0000 -46.36329 -44.90981 1.45348 1.90360 -44.97418 617.13107
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645.0000 -46.12990 -43.87268 2.25722 1.94232 -44.68884 677.22431
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650.0000 -46.02644 -44.32760 1.69885 2.03296 -44.02106 754.76772
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655.0000 -46.53698 -45.13540 1.40158 1.97846 -44.42258 658.01422
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660.0000 -46.01716 -44.69655 1.32061 1.92498 -44.81660 598.92078
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665.0000 -45.90656 -44.40635 1.50021 1.95516 -44.59422 629.10920
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670.0000 -46.70694 -45.04678 1.66016 1.93744 -44.72483 667.94638
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675.0000 -46.28932 -44.65789 1.63143 1.90681 -44.95054 626.01861
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680.0000 -46.38544 -44.82853 1.55691 1.90747 -44.94563 625.06085
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685.0000 -46.61685 -45.30620 1.31065 1.87202 -45.20686 586.41123
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690.0000 -46.51233 -45.04571 1.46663 1.86594 -45.25165 565.07234
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695.0000 -46.05777 -44.59970 1.45807 1.94454 -44.67250 679.38754
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700.0000 -46.31571 -44.28658 2.02913 1.93532 -44.74046 648.96983
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705.0000 -46.42573 -44.05183 2.37390 2.00875 -44.19942 705.45824
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710.0000 -46.15386 -44.58798 1.56588 2.02792 -44.05817 731.01808
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715.0000 -46.33600 -44.50836 1.82764 1.97039 -44.48207 669.44973
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720.0000 -46.35744 -44.60987 1.74757 1.94822 -44.64539 665.42594
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725.0000 -46.98299 -45.28552 1.69747 1.92521 -44.81492 651.27943
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730.0000 -46.52534 -45.47079 1.05455 1.87000 -45.22174 579.59958
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735.0000 -46.41478 -44.78216 1.63262 1.87982 -45.14934 599.31458
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740.0000 -46.96030 -45.19003 1.77026 1.86891 -45.22974 581.86280
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745.0000 -46.84126 -44.99928 1.84198 1.88671 -45.09863 616.28767
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750.0000 -46.28035 -44.53766 1.74269 1.92823 -44.79267 669.79145
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MELTING PROCESS: loop number 4 T-loop= 716.00000000000000
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main_MD> interactions number 4 at Temperature= 716.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -4.84337 2.44253 -3.72855
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force_rgl> df(natom) -2.31275 4.10895 -3.28753
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755.0000 -46.09741 -43.62560 2.47181 1.98622 -44.36537 772.31044
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760.0000 -46.12946 -43.41251 2.71696 2.13324 -43.28215 876.22474
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765.0000 -46.16023 -44.30481 1.85542 2.06016 -43.82063 783.38667
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770.0000 -46.33544 -43.78863 2.54681 2.01069 -44.18513 735.19786
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775.0000 -45.55897 -43.56883 1.99013 2.10101 -43.51959 772.95544
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780.0000 -44.91949 -43.01417 1.90532 2.13507 -43.26870 820.48727
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785.0000 -45.41327 -43.22359 2.18968 2.12487 -43.34381 785.18641
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790.0000 -45.48881 -43.78027 1.70855 2.11755 -43.39772 795.11646
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795.0000 -45.81797 -43.76795 2.05002 2.06351 -43.79593 735.63355
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800.0000 -45.91600 -43.95622 1.95978 2.06563 -43.78033 787.02862
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805.0000 -46.46291 -44.07394 2.38897 2.03061 -44.03837 761.47774
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810.0000 -45.61180 -43.87445 1.73735 2.06678 -43.77183 815.96947
|
|
815.0000 -45.46701 -43.62480 1.84220 2.05593 -43.85175 730.48001
|
|
820.0000 -45.38222 -43.65986 1.72236 2.09392 -43.57189 756.72606
|
|
825.0000 -45.74343 -44.37208 1.37135 2.04754 -43.91356 727.67037
|
|
830.0000 -46.21204 -43.75213 2.45990 2.01927 -44.12186 734.40999
|
|
835.0000 -46.37731 -44.15309 2.22423 1.99256 -44.31866 765.10415
|
|
840.0000 -45.77687 -43.93500 1.84187 2.08124 -43.66532 812.51613
|
|
845.0000 -46.19184 -43.70057 2.49127 2.02653 -44.06839 689.97447
|
|
850.0000 -46.32204 -43.94301 2.37903 2.03310 -44.01996 713.13297
|
|
855.0000 -46.61057 -44.70636 1.90421 1.99361 -44.31096 691.02852
|
|
860.0000 -46.66170 -45.17625 1.48544 1.93168 -44.76723 606.09619
|
|
865.0000 -46.64476 -44.97878 1.66598 1.93776 -44.72243 652.33425
|
|
870.0000 -46.18923 -44.48478 1.70445 1.92694 -44.80219 643.55664
|
|
875.0000 -46.17736 -44.08486 2.09251 2.01306 -44.16762 726.13052
|
|
880.0000 -46.36816 -44.33619 2.03197 1.97239 -44.46734 707.89571
|
|
885.0000 -46.46317 -44.90148 1.56169 1.94210 -44.69047 682.11631
|
|
890.0000 -46.56963 -44.77854 1.79109 1.93492 -44.74340 640.74984
|
|
895.0000 -46.48836 -45.13922 1.34914 1.88867 -45.08413 611.13949
|
|
900.0000 -46.59822 -44.80093 1.79729 1.90848 -44.93822 651.74147
|
|
905.0000 -46.40909 -44.84436 1.56473 1.90499 -44.96393 635.34039
|
|
910.0000 -46.10676 -44.60263 1.50412 1.91855 -44.86397 660.07925
|
|
915.0000 -46.45443 -44.09076 2.36367 1.97509 -44.44742 692.04850
|
|
920.0000 -46.22186 -44.72945 1.49241 1.97560 -44.44368 664.69514
|
|
925.0000 -45.34867 -43.89651 1.45217 2.01311 -44.16729 693.39493
|
|
930.0000 -45.75526 -44.06801 1.68725 2.04777 -43.91192 753.07575
|
|
935.0000 -46.42096 -43.08983 3.33113 2.10943 -43.45756 867.24734
|
|
940.0000 -46.52655 -44.40765 2.11890 2.07101 -43.74068 795.09789
|
|
945.0000 -46.23781 -43.78980 2.44801 2.02257 -44.09754 738.41701
|
|
950.0000 -45.89478 -43.95760 1.93717 2.02986 -44.04389 746.44764
|
|
955.0000 -45.66381 -43.66651 1.99730 2.04124 -43.96005 711.76976
|
|
960.0000 -45.94878 -43.68837 2.26042 2.06597 -43.77778 754.83584
|
|
965.0000 -45.52498 -43.57881 1.94617 2.06920 -43.75400 719.09446
|
|
970.0000 -45.65423 -44.42266 1.23157 2.00466 -44.22954 695.29694
|
|
975.0000 -45.42263 -43.59911 1.82352 2.03368 -44.01570 742.84985
|
|
980.0000 -45.88598 -44.20631 1.67967 2.03288 -44.02162 734.79314
|
|
985.0000 -46.01797 -43.91373 2.10424 1.97964 -44.41386 665.42851
|
|
990.0000 -45.54862 -43.87023 1.67839 2.06214 -43.80602 708.95107
|
|
995.0000 -45.39821 -43.50188 1.89634 2.07512 -43.71037 785.06263
|
|
1000.0000 -45.38376 -43.50818 1.87558 2.10807 -43.46764 814.28991
|
|
MELTING PROCESS: loop number 5 T-loop= 816.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 816.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.66134 2.60538 0.80953
|
|
force_rgl> df(natom) 2.58469 0.32435 0.93279
|
|
1005.0000 -45.01943 -42.96221 2.05722 2.12868 -43.31572 821.86036
|
|
1010.0000 -46.19918 -44.23731 1.96187 2.07673 -43.69849 770.77909
|
|
1015.0000 -45.86346 -43.92452 1.93894 2.02161 -44.10465 713.63113
|
|
1020.0000 -46.62471 -44.49209 2.13263 2.01429 -44.15859 747.37908
|
|
1025.0000 -45.81617 -43.74441 2.07176 2.08947 -43.60463 843.71781
|
|
1030.0000 -45.25944 -43.31533 1.94411 2.06325 -43.79786 790.77292
|
|
1035.0000 -45.69939 -43.83691 1.86248 2.08517 -43.63632 717.48469
|
|
1040.0000 -46.27719 -44.05890 2.21829 2.07092 -43.74135 781.04502
|
|
1045.0000 -44.99897 -43.30561 1.69336 2.07303 -43.72581 770.10212
|
|
1050.0000 -46.00755 -43.24328 2.76427 2.15774 -43.10165 860.99344
|
|
1055.0000 -45.78141 -43.82244 1.95897 2.07479 -43.71282 773.73795
|
|
1060.0000 -45.63872 -44.03875 1.59997 2.08227 -43.65767 761.33053
|
|
1065.0000 -45.27318 -43.10968 2.16350 2.07960 -43.67735 781.77824
|
|
1070.0000 -44.98190 -43.05527 1.92663 2.18364 -42.91077 822.26006
|
|
1075.0000 -45.52623 -43.61235 1.91388 2.09044 -43.59748 759.38505
|
|
1080.0000 -44.84909 -42.82375 2.02534 2.09078 -43.59497 790.13326
|
|
1085.0000 -45.26226 -43.24252 2.01974 2.16055 -43.08094 834.83834
|
|
1090.0000 -46.00515 -44.07985 1.92530 2.11761 -43.39734 827.07797
|
|
1095.0000 -45.69730 -43.55234 2.14496 2.11836 -43.39178 823.50962
|
|
1100.0000 -45.36795 -44.05600 1.31195 2.01299 -44.16815 718.55110
|
|
1105.0000 -46.16255 -44.66950 1.49305 1.98043 -44.40810 690.16221
|
|
1110.0000 -46.22298 -44.21796 2.00502 1.99095 -44.33057 663.06926
|
|
1115.0000 -45.34002 -43.28377 2.05625 2.04708 -43.91698 776.53582
|
|
1120.0000 -45.23909 -43.78166 1.45742 2.09627 -43.55455 776.38028
|
|
1125.0000 -45.75294 -43.12644 2.62651 2.10930 -43.45856 777.43644
|
|
1130.0000 -45.75138 -43.12424 2.62713 2.16179 -43.07179 860.69647
|
|
1135.0000 -45.71939 -44.32079 1.39860 2.09301 -43.57855 847.28986
|
|
1140.0000 -46.01630 -43.90196 2.11434 2.02592 -44.07291 771.52239
|
|
1145.0000 -46.10428 -43.30441 2.79987 2.10864 -43.46343 915.99335
|
|
1150.0000 -45.12724 -43.17758 1.94965 2.15715 -43.10599 848.31168
|
|
1155.0000 -45.41415 -42.80415 2.61000 2.15724 -43.10532 840.16862
|
|
1160.0000 -45.54332 -43.12748 2.41584 2.13185 -43.29241 857.98806
|
|
1165.0000 -45.55234 -44.08282 1.46952 2.09396 -43.57158 781.73226
|
|
1170.0000 -45.35399 -42.99443 2.35956 2.08624 -43.62844 754.70000
|
|
1175.0000 -45.35603 -43.07797 2.27806 2.13597 -43.26202 864.25205
|
|
1180.0000 -45.45772 -43.80311 1.65461 2.12846 -43.31736 800.24217
|
|
1185.0000 -45.27171 -43.23682 2.03489 2.09420 -43.56981 744.11248
|
|
1190.0000 -45.64058 -43.33294 2.30763 2.09633 -43.55411 770.26345
|
|
1195.0000 -45.98100 -43.81051 2.17049 2.06184 -43.80826 804.72625
|
|
1200.0000 -45.50394 -43.09385 2.41008 2.10195 -43.51273 763.51126
|
|
1205.0000 -45.34068 -43.01874 2.32194 2.12614 -43.33448 852.35723
|
|
1210.0000 -45.77337 -43.48999 2.28338 2.10263 -43.50771 843.23108
|
|
1215.0000 -45.13581 -43.29517 1.84064 2.10898 -43.46087 769.90285
|
|
1220.0000 -45.59318 -43.90960 1.68359 2.10572 -43.48494 757.16961
|
|
1225.0000 -46.21838 -44.18887 2.02951 1.97252 -44.46638 639.09819
|
|
1230.0000 -45.03368 -43.48096 1.55272 2.06553 -43.78102 744.58432
|
|
1235.0000 -45.55323 -42.72482 2.82840 2.11608 -43.40861 825.91158
|
|
1240.0000 -45.35704 -44.00663 1.35041 2.13641 -43.25877 814.78653
|
|
1245.0000 -45.46622 -43.42525 2.04097 2.05078 -43.88974 784.94703
|
|
1250.0000 -45.60266 -43.45027 2.15239 2.10872 -43.46284 804.18584
|
|
MELTING PROCESS: loop number 6 T-loop= 916.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 916.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.06080 2.74831 2.68731
|
|
force_rgl> df(natom) 2.49911 0.70945 1.78672
|
|
1255.0000 -45.14111 -42.86998 2.27113 2.20318 -42.76679 961.55547
|
|
1260.0000 -44.52870 -42.39015 2.13854 2.26547 -42.30788 996.17883
|
|
1265.0000 -44.77400 -42.50586 2.26814 2.22060 -42.63849 922.30133
|
|
1270.0000 -44.83596 -42.99377 1.84219 2.28055 -42.19677 975.18407
|
|
1275.0000 -44.42977 -42.20337 2.22639 2.26986 -42.27550 977.64431
|
|
1280.0000 -44.81659 -42.50887 2.30772 2.25598 -42.37783 1006.26687
|
|
1285.0000 -45.81896 -42.99504 2.82392 2.20301 -42.76811 877.40235
|
|
1290.0000 -44.50088 -42.71065 1.79023 2.23755 -42.51358 910.54244
|
|
1295.0000 -45.65666 -43.20434 2.45232 2.17667 -42.96216 893.65438
|
|
1300.0000 -45.43713 -43.10399 2.33314 2.14178 -43.21921 876.88819
|
|
1305.0000 -44.02493 -42.11707 1.90786 2.25510 -42.38426 988.45592
|
|
1310.0000 -45.34233 -42.83425 2.50808 2.23117 -42.56061 957.04578
|
|
1315.0000 -45.41097 -43.16521 2.24576 2.13856 -43.24293 872.29501
|
|
1320.0000 -44.33044 -42.08698 2.24346 2.25450 -42.38874 984.10860
|
|
1325.0000 -44.80325 -42.25262 2.55062 2.28071 -42.19562 977.02243
|
|
1330.0000 -44.51208 -41.84474 2.66735 2.28347 -42.17526 1002.47891
|
|
1335.0000 -44.31230 -41.70122 2.61108 2.32228 -41.88927 1001.20650
|
|
1340.0000 -44.74554 -41.97845 2.76709 2.31059 -41.97542 1000.65065
|
|
1345.0000 -45.00935 -43.16988 1.83947 2.19769 -42.80731 875.53107
|
|
1350.0000 -45.33462 -42.60292 2.73170 2.12887 -43.31437 851.55428
|
|
1355.0000 -45.51785 -43.06080 2.45705 2.18752 -42.88224 911.22556
|
|
1360.0000 -44.85962 -42.52068 2.33894 2.17206 -42.99612 933.84762
|
|
1365.0000 -44.11715 -42.15549 1.96166 2.30247 -42.03524 990.87566
|
|
1370.0000 -45.25827 -42.06127 3.19700 2.31418 -41.94894 998.98592
|
|
1375.0000 -44.41025 -42.02333 2.38691 2.25278 -42.40136 952.17204
|
|
1380.0000 -46.09046 -43.03197 3.05849 2.26910 -42.28110 980.38113
|
|
1385.0000 -44.81456 -42.18980 2.62476 2.19239 -42.84637 940.20525
|
|
1390.0000 -44.90621 -42.86980 2.03641 2.22219 -42.62676 934.55946
|
|
1395.0000 -45.29411 -42.89149 2.40262 2.16575 -43.04263 857.81213
|
|
1400.0000 -45.54882 -42.65119 2.89763 2.23570 -42.52719 985.64027
|
|
1405.0000 -45.81666 -43.35722 2.45945 2.12875 -43.31526 825.02990
|
|
1410.0000 -45.27216 -42.54917 2.72299 2.17927 -42.94302 895.26685
|
|
1415.0000 -45.36723 -42.43574 2.93150 2.28052 -42.19699 972.96841
|
|
1420.0000 -45.00625 -42.93373 2.07251 2.22043 -42.63977 940.76427
|
|
1425.0000 -45.37694 -42.71866 2.65827 2.24269 -42.47572 923.38055
|
|
1430.0000 -45.24162 -42.44953 2.79210 2.23355 -42.54305 965.88136
|
|
1435.0000 -44.29424 -42.06324 2.23101 2.29829 -42.06609 1013.80523
|
|
1440.0000 -44.84749 -42.51562 2.33187 2.29902 -42.06064 1001.95991
|
|
1445.0000 -45.21643 -42.75557 2.46086 2.22596 -42.59895 917.96622
|
|
1450.0000 -45.17729 -43.48039 1.69690 2.23175 -42.55631 977.62257
|
|
1455.0000 -45.29204 -43.62590 1.66614 2.10289 -43.50576 741.76974
|
|
1460.0000 -45.95635 -43.40822 2.54813 2.11085 -43.44712 761.74853
|
|
1465.0000 -45.53816 -43.67106 1.86709 2.13641 -43.25881 836.85150
|
|
1470.0000 -45.18423 -42.89388 2.29035 2.19542 -42.82398 936.55487
|
|
1475.0000 -44.46830 -42.19936 2.26894 2.23292 -42.54770 980.04725
|
|
1480.0000 -45.57666 -43.75574 1.82091 2.18609 -42.89272 926.64374
|
|
1485.0000 -44.46775 -42.17683 2.29092 2.17405 -42.98147 872.91044
|
|
1490.0000 -45.70575 -43.03274 2.67302 2.22826 -42.58204 952.23799
|
|
1495.0000 -44.28912 -42.14258 2.14654 2.27220 -42.25827 968.17716
|
|
1500.0000 -45.22672 -42.95524 2.27148 2.19285 -42.84296 841.23501
|
|
MELTING PROCESS: loop number 7 T-loop= 1016.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1016.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.51094 -2.61298 -2.55040
|
|
force_rgl> df(natom) 1.73858 1.74162 0.52725
|
|
1505.0000 -44.64198 -41.83757 2.80441 2.27151 -42.26339 955.78168
|
|
1510.0000 -45.10006 -42.28921 2.81086 2.22066 -42.63803 922.76413
|
|
1515.0000 -43.61608 -41.50291 2.11316 2.26820 -42.28774 935.74801
|
|
1520.0000 -44.26299 -42.22174 2.04125 2.24145 -42.48485 928.74647
|
|
1525.0000 -44.57841 -42.31089 2.26752 2.32377 -41.87831 1057.32231
|
|
1530.0000 -44.89532 -42.12918 2.76614 2.24040 -42.49260 983.59856
|
|
1535.0000 -44.43487 -41.68790 2.74697 2.26445 -42.31542 998.06655
|
|
1540.0000 -44.13604 -41.94487 2.19118 2.34106 -41.75093 1105.51520
|
|
1545.0000 -44.49261 -40.90838 3.58423 2.39956 -41.31990 1094.10273
|
|
1550.0000 -43.41505 -39.92014 3.49491 2.54454 -40.25165 1321.43892
|
|
1555.0000 -43.37296 -40.37164 3.00132 2.56367 -40.11073 1195.47141
|
|
1560.0000 -44.19076 -41.59378 2.59698 2.46988 -40.80174 1152.15757
|
|
1565.0000 -42.86445 -39.66206 3.20238 2.45888 -40.88280 1124.57991
|
|
1570.0000 -43.87170 -41.42980 2.44190 2.54384 -40.25681 1240.60550
|
|
1575.0000 -44.30942 -40.66681 3.64260 2.38639 -41.41693 1176.29996
|
|
1580.0000 -44.83546 -42.34859 2.48687 2.35061 -41.68053 1064.83565
|
|
1585.0000 -44.54380 -42.36392 2.17988 2.27202 -42.25958 953.51145
|
|
1590.0000 -43.06588 -40.29497 2.77091 2.39588 -41.34699 1087.47596
|
|
1595.0000 -43.89676 -41.75833 2.13843 2.44991 -40.94889 1135.24067
|
|
1600.0000 -43.25236 -40.78779 2.46457 2.33363 -41.80568 1085.62964
|
|
1605.0000 -44.63195 -41.72584 2.90611 2.42275 -41.14901 1117.60896
|
|
1610.0000 -44.81994 -41.65510 3.16485 2.32599 -41.86196 1088.39187
|
|
1615.0000 -44.51924 -40.77351 3.74573 2.43498 -41.05890 1171.47722
|
|
1620.0000 -44.93525 -41.62434 3.31091 2.41580 -41.20024 1248.13796
|
|
1625.0000 -44.52226 -42.30979 2.21247 2.20569 -42.74835 884.51383
|
|
1630.0000 -44.22103 -41.63952 2.58151 2.25091 -42.41512 984.84248
|
|
1635.0000 -45.55200 -42.59236 2.95964 2.26554 -42.30735 1015.41887
|
|
1640.0000 -44.36799 -41.88209 2.48589 2.26282 -42.32739 999.55963
|
|
1645.0000 -45.26696 -42.84198 2.42498 2.31825 -41.91902 1075.58927
|
|
1650.0000 -43.66898 -40.83924 2.82974 2.31654 -41.93160 1083.08919
|
|
1655.0000 -42.97197 -40.31986 2.65211 2.51632 -40.45961 1223.33189
|
|
1660.0000 -44.59806 -42.20270 2.39536 2.39855 -41.32736 1099.33368
|
|
1665.0000 -44.84304 -42.20997 2.63307 2.30329 -42.02920 989.56664
|
|
1670.0000 -44.75729 -42.07695 2.68034 2.32567 -41.86429 1033.46782
|
|
1675.0000 -44.70823 -41.86004 2.84819 2.20112 -42.78202 945.33306
|
|
1680.0000 -45.12393 -42.57251 2.55142 2.25273 -42.40176 984.57506
|
|
1685.0000 -44.97472 -42.56468 2.41004 2.24089 -42.48895 956.20843
|
|
1690.0000 -45.28342 -43.11614 2.16728 2.18134 -42.92774 894.10279
|
|
1695.0000 -45.05529 -42.53580 2.51949 2.18530 -42.89860 890.44005
|
|
1700.0000 -45.97036 -43.86015 2.11020 2.12242 -43.36188 800.65574
|
|
1705.0000 -44.74077 -41.73356 3.00721 2.26534 -42.30887 1000.10108
|
|
1710.0000 -45.39667 -41.99583 3.40083 2.28013 -42.19985 1076.83557
|
|
1715.0000 -44.97513 -42.44502 2.53010 2.35287 -41.66388 1140.37686
|
|
1720.0000 -44.76586 -42.80889 1.95697 2.29672 -42.07765 963.04629
|
|
1725.0000 -44.41217 -42.01828 2.39389 2.21924 -42.64848 886.43988
|
|
1730.0000 -44.35591 -42.44778 1.90813 2.22186 -42.62923 947.74041
|
|
1735.0000 -44.71135 -42.31210 2.39925 2.36683 -41.56102 1119.55608
|
|
1740.0000 -44.73741 -43.02102 1.71639 2.16025 -43.08315 873.29190
|
|
1745.0000 -44.26203 -41.58533 2.67670 2.27238 -42.25695 1000.71660
|
|
1750.0000 -45.05904 -41.11614 3.94290 2.40368 -41.28950 1070.74536
|
|
MELTING PROCESS: loop number 8 T-loop= 1116.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1116.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.42008 -0.25833 3.33907
|
|
force_rgl> df(natom) 2.53685 0.23330 -1.45093
|
|
1755.0000 -43.98808 -41.79685 2.19124 2.37355 -41.51152 1117.47854
|
|
1760.0000 -43.27373 -39.84544 3.42829 2.42772 -41.11241 1171.20680
|
|
1765.0000 -43.77125 -40.16651 3.60475 2.57889 -39.99856 1336.28379
|
|
1770.0000 -43.36048 -40.06727 3.29322 2.54950 -40.21516 1285.04599
|
|
1775.0000 -43.84141 -40.16045 3.68097 2.54666 -40.23605 1251.27589
|
|
1780.0000 -43.21863 -39.89400 3.32463 2.60209 -39.82760 1280.42636
|
|
1785.0000 -42.74327 -38.53579 4.20748 2.59796 -39.85810 1289.30782
|
|
1790.0000 -44.49120 -41.11091 3.38029 2.59628 -39.87043 1270.17017
|
|
1795.0000 -43.92239 -40.18246 3.73993 2.44859 -40.95861 1130.43089
|
|
1800.0000 -44.00918 -40.40602 3.60316 2.54641 -40.23786 1346.63772
|
|
1805.0000 -44.50427 -40.79142 3.71285 2.40467 -41.28226 1155.20226
|
|
1810.0000 -44.00740 -41.03077 2.97663 2.49528 -40.61464 1184.50925
|
|
1815.0000 -44.82309 -42.54063 2.28246 2.38412 -41.43364 1091.05556
|
|
1820.0000 -45.31096 -42.69006 2.62091 2.26879 -42.28340 936.51060
|
|
1825.0000 -45.05542 -42.28918 2.76624 2.24981 -42.42323 920.54165
|
|
1830.0000 -44.14255 -40.84429 3.29826 2.40678 -41.26671 1155.62268
|
|
1835.0000 -42.68192 -39.41064 3.27128 2.56986 -40.06508 1328.29381
|
|
1840.0000 -44.22359 -41.14826 3.07533 2.52639 -40.38540 1337.04656
|
|
1845.0000 -44.50616 -42.21966 2.28650 2.33757 -41.77667 1088.23538
|
|
1850.0000 -45.20967 -41.91028 3.29940 2.35626 -41.63893 1059.40124
|
|
1855.0000 -44.18042 -41.31679 2.86363 2.31104 -41.97209 1060.04202
|
|
1860.0000 -43.34151 -39.95391 3.38760 2.47867 -40.73697 1225.16829
|
|
1865.0000 -44.24579 -40.85003 3.39576 2.51211 -40.49062 1275.77718
|
|
1870.0000 -44.01001 -40.83941 3.17060 2.45028 -40.94621 1166.07951
|
|
1875.0000 -44.20181 -40.87259 3.32922 2.48593 -40.68348 1189.47546
|
|
1880.0000 -43.40079 -40.55432 2.84647 2.43029 -41.09343 1155.04193
|
|
1885.0000 -45.06670 -41.35338 3.71332 2.46940 -40.80533 1225.98065
|
|
1890.0000 -43.76521 -41.14888 2.61632 2.39217 -41.37437 1106.95750
|
|
1895.0000 -43.60299 -40.55257 3.05042 2.44617 -40.97646 1148.48672
|
|
1900.0000 -44.73979 -41.83392 2.90587 2.41722 -41.18977 1170.44955
|
|
1905.0000 -44.87586 -41.55535 3.32051 2.41406 -41.21307 1231.61315
|
|
1910.0000 -43.73118 -39.93746 3.79372 2.45551 -40.90763 1220.64513
|
|
1915.0000 -44.92131 -42.08965 2.83167 2.45274 -40.92807 1216.61512
|
|
1920.0000 -44.64349 -42.17662 2.46686 2.34814 -41.69878 1077.80338
|
|
1925.0000 -45.14659 -42.52752 2.61907 2.21983 -42.64413 965.53348
|
|
1930.0000 -44.20439 -41.42460 2.77979 2.38633 -41.41741 1153.67356
|
|
1935.0000 -43.94150 -40.98710 2.95440 2.35732 -41.63109 1057.47750
|
|
1940.0000 -44.38326 -41.57982 2.80344 2.45267 -40.92854 1204.97348
|
|
1945.0000 -45.16161 -41.14795 4.01366 2.36173 -41.59862 1118.29434
|
|
1950.0000 -44.00828 -41.58655 2.42173 2.36737 -41.55709 1135.14341
|
|
1955.0000 -44.97274 -40.81090 4.16184 2.41348 -41.21732 1082.59340
|
|
1960.0000 -44.12958 -41.61427 2.51531 2.40310 -41.29382 1119.52947
|
|
1965.0000 -44.10478 -41.04699 3.05779 2.41212 -41.22733 1056.79948
|
|
1970.0000 -44.45673 -41.09045 3.36628 2.46857 -40.81144 1195.50506
|
|
1975.0000 -44.21689 -41.37357 2.84332 2.50173 -40.56712 1231.48585
|
|
1980.0000 -43.91341 -41.55005 2.36336 2.40943 -41.24717 1115.24738
|
|
1985.0000 -44.91731 -41.33263 3.58469 2.35274 -41.66488 1068.64852
|
|
1990.0000 -42.28447 -39.02740 3.25707 2.54613 -40.23995 1241.46220
|
|
1995.0000 -43.64988 -40.26751 3.38238 2.62111 -39.68752 1382.50408
|
|
2000.0000 -43.37921 -39.98944 3.38977 2.49830 -40.59238 1200.37627
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 37.6038018 [s].
|
|
main_MD> Deallocating global variables
|