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_100.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 = 100 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: 100 10000
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main_MD> Size of nv and nvoiz: 100 10000
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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 = 100
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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> 7.4927365818688543E-002 -3.2886568362132211E-002 7.3457187860368839E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29001126404049971 0.32107576457052012 0.29848123312424990 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8994802489947684E-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) 3.47451 3.91017 -1.18314
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force_rgl> df(natom) -0.31732 0.81832 -0.49604
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preparo> THERMALIZATION PROCESS AT 312.27285584735250
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -255.49606183941378 3.1244253645968696 -258.62048720401066 3.8528355457258132E-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= 413.00000000000000
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main_MD> interactions number 1 at Temperature= 413.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.87790 -1.04290 -1.68945
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force_rgl> df(natom) -0.50229 -2.18763 -1.93310
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5.0000 -258.52093 -253.63949 4.88144 1.89070 -254.26615 327.03542
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10.0000 -257.87779 -252.14611 5.73168 1.95513 -252.87791 375.55871
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15.0000 -257.58712 -252.65201 4.93510 1.99526 -252.01346 407.63513
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20.0000 -257.14550 -251.95275 5.19275 1.99514 -252.01593 408.69691
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25.0000 -257.74134 -253.11146 4.62988 1.97687 -252.40972 391.71866
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30.0000 -257.07168 -250.97928 6.09240 2.00779 -251.74345 418.63589
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35.0000 -256.76941 -251.21738 5.55203 2.04185 -251.00978 440.25617
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40.0000 -256.50160 -250.64014 5.86146 2.03587 -251.13846 438.43417
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45.0000 -256.91207 -250.72317 6.18890 2.05579 -250.70932 446.87092
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50.0000 -257.15252 -250.91397 6.23854 2.05018 -250.83031 448.24822
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55.0000 -255.84397 -250.66516 5.17881 2.05826 -250.65607 446.56731
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60.0000 -256.34602 -251.20121 5.14481 2.04149 -251.01750 436.68758
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65.0000 -257.25573 -252.04815 5.20758 2.02460 -251.38134 428.83073
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70.0000 -257.19609 -251.77836 5.41773 2.01966 -251.48784 425.80721
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75.0000 -256.60907 -251.63897 4.97010 2.01433 -251.60260 419.26726
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80.0000 -257.68124 -252.04898 5.63226 1.99311 -252.05981 405.99997
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85.0000 -257.65132 -251.86431 5.78702 2.00993 -251.69726 412.82367
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90.0000 -256.53764 -251.51317 5.02448 2.01298 -251.63156 416.74661
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95.0000 -256.62315 -251.49248 5.13067 2.01358 -251.61871 429.86317
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100.0000 -258.30906 -252.81251 5.49655 1.99058 -252.11431 426.02540
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105.0000 -257.27791 -252.09941 5.17850 1.96695 -252.62338 406.29576
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110.0000 -258.26064 -252.96465 5.29599 1.97022 -252.55279 409.53246
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115.0000 -258.11378 -253.11887 4.99490 1.96929 -252.57289 407.35967
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120.0000 -257.32010 -252.51721 4.80289 1.97388 -252.47409 410.39893
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125.0000 -257.37052 -251.93569 5.43482 1.98055 -252.33045 414.09780
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130.0000 -256.92752 -251.49637 5.43115 2.00278 -251.85148 434.40679
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135.0000 -257.28514 -251.18673 6.09841 2.00845 -251.72917 435.62608
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140.0000 -257.73023 -251.63050 6.09973 2.01937 -251.49396 441.11444
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145.0000 -258.17222 -252.80620 5.36601 1.98835 -252.16222 418.64036
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150.0000 -257.67221 -252.93129 4.74091 1.94764 -253.03947 390.19143
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155.0000 -257.49741 -252.26396 5.23346 1.97386 -252.47440 407.71541
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160.0000 -257.44948 -250.96163 6.48785 2.00391 -251.82696 433.16147
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165.0000 -257.63516 -251.90226 5.73290 2.01251 -251.64185 435.07106
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170.0000 -257.71880 -252.55219 5.16661 1.98305 -252.27642 419.73484
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175.0000 -257.78146 -251.52613 6.25533 2.00198 -251.86858 432.03515
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180.0000 -257.89365 -252.79764 5.09601 1.98944 -252.13881 421.18774
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185.0000 -258.36955 -253.00853 5.36102 1.95576 -252.86434 397.83069
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190.0000 -257.79347 -252.73396 5.05951 1.97625 -252.42297 414.58647
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195.0000 -257.01921 -251.82318 5.19603 1.99681 -251.98000 432.19937
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200.0000 -256.92765 -251.62783 5.29982 1.99734 -251.96867 430.80655
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205.0000 -257.85075 -252.83655 5.01420 1.98625 -252.20756 420.67027
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210.0000 -257.17939 -251.20034 5.97906 1.99663 -251.98389 427.18172
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215.0000 -256.89210 -251.55529 5.33681 2.02651 -251.34013 449.88256
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220.0000 -256.84944 -251.34064 5.50880 2.01573 -251.57243 442.19815
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225.0000 -257.64402 -251.79140 5.85262 2.00650 -251.77121 435.96000
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230.0000 -257.50095 -251.64848 5.85247 1.99364 -252.04826 420.75510
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235.0000 -257.60124 -251.80615 5.79509 2.00092 -251.89140 426.01716
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240.0000 -257.57291 -252.43887 5.13404 1.97373 -252.47737 408.70709
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245.0000 -258.42623 -253.10764 5.31859 1.96162 -252.73808 400.44050
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250.0000 -256.76053 -251.25631 5.50422 1.99613 -251.99478 423.32957
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MELTING PROCESS: loop number 2 T-loop= 513.00000000000000
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main_MD> interactions number 2 at Temperature= 513.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.41549 -0.83119 3.40479
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force_rgl> df(natom) -0.56181 1.49072 1.82317
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255.0000 -255.54407 -248.91023 6.63383 2.07842 -250.22187 466.70581
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260.0000 -255.63008 -248.44583 7.18425 2.14477 -248.79231 511.60799
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265.0000 -255.20874 -249.04305 6.16569 2.15197 -248.63726 521.12491
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270.0000 -255.28463 -248.28799 6.99664 2.14144 -248.86406 499.78079
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275.0000 -255.81161 -249.65737 6.15424 2.14630 -248.75937 513.70712
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280.0000 -255.50543 -248.09847 7.40696 2.15185 -248.63988 517.71318
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285.0000 -254.70237 -248.64230 6.06006 2.15916 -248.48236 514.30767
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290.0000 -255.30396 -248.07515 7.22881 2.15393 -248.59496 510.74965
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295.0000 -254.87219 -247.76630 7.10589 2.17833 -248.06925 527.52606
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300.0000 -255.85722 -248.56023 7.29700 2.18861 -247.84793 559.01349
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305.0000 -254.63130 -248.91037 5.72093 2.14640 -248.75721 536.09508
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310.0000 -255.81521 -248.72507 7.09014 2.13875 -248.92203 525.86134
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315.0000 -255.68445 -248.21902 7.46544 2.16440 -248.36951 547.31976
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320.0000 -256.10945 -249.72832 6.38113 2.12730 -249.16877 508.51115
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325.0000 -255.30921 -249.20383 6.10538 2.13186 -249.07053 504.40194
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330.0000 -256.10208 -248.92732 7.17476 2.10895 -249.56415 504.07582
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335.0000 -255.40562 -249.95312 5.45250 2.09743 -249.81219 491.51058
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340.0000 -256.25593 -249.89162 6.36431 2.09720 -249.81721 490.98855
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345.0000 -255.39216 -248.65510 6.73707 2.10881 -249.56701 504.44881
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350.0000 -256.53663 -249.75699 6.77963 2.09613 -249.84020 500.62924
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355.0000 -255.85864 -250.37733 5.48131 2.07870 -250.21573 483.62497
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360.0000 -255.83677 -249.69801 6.13876 2.06463 -250.51881 471.26839
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365.0000 -255.15867 -249.62345 5.53522 2.10158 -249.72275 493.47297
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370.0000 -255.85417 -249.72753 6.12664 2.12886 -249.13505 495.20634
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375.0000 -256.53077 -250.48939 6.04138 2.08808 -250.01370 486.82516
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380.0000 -255.34344 -248.81160 6.53184 2.11270 -249.48325 511.62386
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385.0000 -255.26960 -248.70471 6.56489 2.12381 -249.24400 513.64729
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390.0000 -256.32236 -249.15684 7.16553 2.10088 -249.73796 492.74563
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395.0000 -255.29066 -248.48444 6.80621 2.13411 -249.02198 533.51772
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400.0000 -257.49985 -250.59211 6.90773 2.11366 -249.46249 515.87190
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405.0000 -256.01201 -249.36968 6.64233 2.09202 -249.92889 509.31443
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410.0000 -256.20660 -249.91234 6.29426 2.09138 -249.94260 493.54576
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415.0000 -256.18354 -249.75205 6.43149 2.08082 -250.17018 491.30929
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420.0000 -255.84809 -249.32636 6.52172 2.15100 -248.65821 551.84919
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425.0000 -256.24793 -249.60682 6.64111 2.09900 -249.77844 519.95837
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430.0000 -256.00808 -249.64896 6.35913 2.09852 -249.78875 515.29041
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435.0000 -257.11528 -250.30492 6.81036 2.06885 -250.42792 485.20990
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440.0000 -257.01438 -250.60817 6.40622 2.06525 -250.50561 491.10015
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445.0000 -255.82637 -248.55146 7.27491 2.10009 -249.75502 520.96924
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450.0000 -256.11383 -249.83191 6.28193 2.13010 -249.10846 537.18579
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455.0000 -257.25166 -251.33322 5.91844 2.07907 -250.20781 501.64423
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460.0000 -256.55373 -249.50672 7.04701 2.07916 -250.20584 498.85815
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465.0000 -256.14272 -249.58989 6.55283 2.11681 -249.39462 523.56736
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470.0000 -256.28689 -249.87516 6.41173 2.11587 -249.41502 522.67929
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475.0000 -256.45130 -249.98045 6.47086 2.09149 -249.94027 512.34916
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480.0000 -258.32276 -252.40869 5.91407 2.00796 -251.73979 453.94534
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485.0000 -256.57818 -250.29188 6.28631 2.04446 -250.95347 477.39908
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490.0000 -256.45665 -250.10764 6.34901 2.11185 -249.50149 518.15913
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495.0000 -256.92681 -249.98346 6.94335 2.08199 -250.14486 502.06683
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500.0000 -257.39899 -250.24226 7.15673 2.09233 -249.92217 513.08702
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MELTING PROCESS: loop number 3 T-loop= 613.00000000000000
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main_MD> interactions number 3 at Temperature= 613.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.88090 0.12790 -3.27369
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force_rgl> df(natom) -0.22986 1.45666 2.71950
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505.0000 -254.28269 -247.39305 6.88964 2.14563 -248.77373 546.87859
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510.0000 -253.94136 -246.42028 7.52108 2.21043 -247.37784 561.10634
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515.0000 -254.41995 -246.32548 8.09447 2.26639 -246.17207 586.58459
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520.0000 -252.70653 -245.49183 7.21470 2.26847 -246.12738 600.44575
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525.0000 -254.10313 -246.26122 7.84191 2.24381 -246.65861 544.34236
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530.0000 -253.92276 -245.53159 8.39116 2.28912 -245.68239 584.59485
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535.0000 -252.20842 -244.68340 7.52502 2.28190 -245.83792 598.78000
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540.0000 -252.78290 -244.23031 8.55259 2.36375 -244.07445 646.75993
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545.0000 -254.08907 -246.20700 7.88207 2.34483 -244.48213 635.64105
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550.0000 -252.74546 -243.94143 8.80403 2.31909 -245.03681 596.08367
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555.0000 -251.50494 -243.09318 8.41176 2.39963 -243.30161 642.93436
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560.0000 -252.45159 -244.73465 7.71694 2.34031 -244.57953 604.42261
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565.0000 -252.83512 -244.65131 8.18381 2.35111 -244.34689 602.74263
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570.0000 -250.66779 -242.88091 7.78688 2.39235 -243.45830 639.80704
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575.0000 -250.41670 -241.57291 8.84379 2.46545 -241.88341 653.57439
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580.0000 -252.35340 -245.13841 7.21500 2.37145 -243.90862 625.05785
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585.0000 -252.67551 -244.91911 7.75640 2.29612 -245.53156 585.49629
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590.0000 -252.97143 -243.63138 9.34005 2.36657 -244.01373 627.96789
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595.0000 -251.73612 -243.81118 7.92494 2.38529 -243.61047 634.98998
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600.0000 -250.81744 -242.65675 8.16069 2.38792 -243.55373 627.32004
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605.0000 -251.53450 -243.31636 8.21814 2.41121 -243.05202 633.11299
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610.0000 -250.64417 -242.99267 7.65149 2.42350 -242.78718 645.42836
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615.0000 -250.72913 -243.46864 7.26049 2.36776 -243.98822 606.01812
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620.0000 -252.91380 -244.37830 8.53550 2.34518 -244.47454 578.31518
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625.0000 -251.97697 -244.23089 7.74608 2.36184 -244.11576 620.09850
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630.0000 -251.99902 -243.62492 8.37410 2.36286 -244.09378 620.18975
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635.0000 -253.71969 -244.69182 9.02787 2.34574 -244.46254 605.92927
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640.0000 -252.08723 -244.59395 7.49328 2.35384 -244.28795 609.11990
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645.0000 -252.16046 -244.33442 7.82605 2.35132 -244.34228 603.60335
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650.0000 -252.39954 -245.17237 7.22717 2.33948 -244.59744 579.87072
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655.0000 -253.03034 -245.93669 7.09366 2.28315 -245.81100 546.76778
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660.0000 -252.68051 -244.59278 8.08773 2.31947 -245.02854 580.64596
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665.0000 -252.45529 -243.44986 9.00543 2.37430 -243.84724 594.55635
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670.0000 -251.36893 -243.78834 7.58059 2.43308 -242.58081 656.26817
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675.0000 -251.23842 -242.91256 8.32587 2.40951 -243.08861 628.23957
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680.0000 -250.48191 -243.71420 6.76771 2.37332 -243.86836 622.51143
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685.0000 -251.70366 -243.88234 7.82132 2.34766 -244.42130 608.64100
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690.0000 -252.24653 -243.87113 8.37541 2.35813 -244.19565 615.81833
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695.0000 -252.53171 -244.75290 7.77881 2.33890 -244.60984 599.93822
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700.0000 -252.26082 -245.17269 7.08814 2.30257 -245.39270 579.40295
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705.0000 -252.00532 -244.57285 7.43247 2.34965 -244.37842 598.78020
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710.0000 -251.90129 -242.49537 9.40592 2.42971 -242.65354 645.97360
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715.0000 -251.33612 -242.67982 8.65630 2.43581 -242.52201 655.80308
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720.0000 -251.63699 -243.41370 8.22329 2.41954 -242.87251 636.40587
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725.0000 -251.67860 -242.75669 8.92191 2.39162 -243.47403 625.24850
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730.0000 -251.56297 -243.36298 8.19999 2.41034 -243.07074 645.21449
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735.0000 -251.11690 -243.61722 7.49968 2.37024 -243.93472 608.54090
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740.0000 -251.58553 -243.45112 8.13442 2.36508 -244.04588 599.39405
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745.0000 -250.28607 -243.21266 7.07341 2.43230 -242.59771 649.33132
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750.0000 -252.10672 -244.96463 7.14209 2.36063 -244.14174 592.07345
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MELTING PROCESS: loop number 4 T-loop= 713.00000000000000
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main_MD> interactions number 4 at Temperature= 713.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.38332 -0.69523 -4.09977
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force_rgl> df(natom) -1.36233 1.52239 -1.18983
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755.0000 -250.41735 -241.29258 9.12477 2.41663 -242.93537 651.08107
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760.0000 -251.30305 -242.46867 8.83438 2.43952 -242.44203 665.16159
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765.0000 -250.75865 -241.01241 9.74624 2.45494 -242.11003 684.75231
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770.0000 -249.42264 -240.72134 8.70130 2.50840 -240.95809 691.83177
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775.0000 -250.84507 -240.59120 10.25388 2.52697 -240.55801 689.94836
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780.0000 -250.09712 -241.53886 8.55826 2.52777 -240.54080 698.11013
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785.0000 -248.84652 -240.80694 8.03959 2.53323 -240.42318 700.51733
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790.0000 -249.96030 -240.59333 9.36697 2.53882 -240.30276 695.32608
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795.0000 -246.75322 -236.97257 9.78065 2.60261 -238.92848 734.80823
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800.0000 -248.80956 -239.16829 9.64128 2.63711 -238.18514 773.91696
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805.0000 -250.19376 -240.40345 9.79031 2.56616 -239.71370 737.24679
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810.0000 -248.08829 -238.98281 9.10548 2.54107 -240.25437 700.43303
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815.0000 -248.67277 -238.50254 10.17023 2.60772 -238.81845 755.20053
|
|
820.0000 -248.32911 -239.70141 8.62769 2.58119 -239.39001 744.95520
|
|
825.0000 -249.12209 -241.05334 8.06875 2.53690 -240.34423 713.78153
|
|
830.0000 -251.32805 -241.85548 9.47257 2.48175 -241.53239 658.68718
|
|
835.0000 -250.43470 -243.17484 7.25986 2.44713 -242.27818 645.66261
|
|
840.0000 -250.74652 -241.89630 8.85022 2.39461 -243.40967 617.68088
|
|
845.0000 -249.53289 -239.56269 9.97020 2.50859 -240.95404 694.60343
|
|
850.0000 -247.86919 -237.89665 9.97254 2.63151 -238.30577 784.42112
|
|
855.0000 -249.82546 -240.15380 9.67166 2.56478 -239.74357 732.30413
|
|
860.0000 -249.83318 -241.61664 8.21654 2.46495 -241.89427 649.54558
|
|
865.0000 -249.11619 -239.57097 9.54522 2.55566 -239.93989 714.09339
|
|
870.0000 -249.72273 -238.53276 11.18997 2.57971 -239.42179 728.64045
|
|
875.0000 -248.19742 -237.83629 10.36112 2.62001 -238.55349 760.50884
|
|
880.0000 -249.54834 -240.64910 8.89924 2.59934 -238.99884 747.79640
|
|
885.0000 -249.92020 -240.05447 9.86573 2.57792 -239.46043 740.40916
|
|
890.0000 -250.75062 -239.84081 10.90981 2.57897 -239.43784 741.72092
|
|
895.0000 -250.02205 -240.57615 9.44590 2.51876 -240.73504 695.26663
|
|
900.0000 -250.28253 -241.08374 9.19879 2.52392 -240.62389 699.37611
|
|
905.0000 -249.81341 -240.37448 9.43893 2.51489 -240.81823 680.62584
|
|
910.0000 -249.54633 -239.22999 10.31633 2.55075 -240.04570 722.48519
|
|
915.0000 -249.72180 -241.20047 8.52134 2.55636 -239.92485 714.71625
|
|
920.0000 -249.36143 -240.09941 9.26203 2.51918 -240.72588 705.06889
|
|
925.0000 -248.91196 -240.86902 8.04294 2.49907 -241.15915 698.51461
|
|
930.0000 -251.44635 -240.22393 11.22242 2.53859 -240.30767 712.44208
|
|
935.0000 -249.42024 -240.17399 9.24625 2.53371 -240.41288 703.85325
|
|
940.0000 -249.78743 -240.21300 9.57444 2.53031 -240.48607 710.31763
|
|
945.0000 -249.21169 -239.82887 9.38282 2.55037 -240.05403 720.87067
|
|
950.0000 -250.78099 -240.67182 10.10918 2.53668 -240.34894 695.60945
|
|
955.0000 -250.74705 -241.66602 9.08103 2.48362 -241.49212 693.74654
|
|
960.0000 -250.38306 -241.57867 8.80439 2.46771 -241.83477 669.08481
|
|
965.0000 -250.65829 -241.61346 9.04483 2.46862 -241.81521 690.70013
|
|
970.0000 -250.07915 -241.01835 9.06080 2.46153 -241.96800 681.22900
|
|
975.0000 -247.89566 -238.90752 8.98815 2.51942 -240.72083 705.61652
|
|
980.0000 -247.95834 -237.88673 10.07161 2.62561 -238.43285 783.90171
|
|
985.0000 -248.54146 -238.61934 9.92212 2.65822 -237.73043 787.82509
|
|
990.0000 -248.54430 -237.56257 10.98174 2.63140 -238.30828 759.58525
|
|
995.0000 -248.89569 -240.62938 8.26631 2.56811 -239.67183 741.83551
|
|
1000.0000 -249.85050 -240.72143 9.12906 2.50198 -241.09649 691.49036
|
|
MELTING PROCESS: loop number 5 T-loop= 813.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 813.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.34987 1.41211 -1.15943
|
|
force_rgl> df(natom) 1.16583 -0.43528 -2.22071
|
|
1005.0000 -249.17584 -239.05567 10.12017 2.55480 -239.95845 733.38553
|
|
1010.0000 -246.44751 -235.83429 10.61322 2.67757 -237.31343 807.77012
|
|
1015.0000 -245.47501 -235.12657 10.34844 2.79829 -234.71269 861.42612
|
|
1020.0000 -247.63205 -237.05346 10.57859 2.72289 -236.33702 819.77067
|
|
1025.0000 -246.77858 -235.35156 11.42702 2.72170 -236.36272 824.45589
|
|
1030.0000 -245.35789 -235.67885 9.67904 2.77308 -235.25584 840.22879
|
|
1035.0000 -246.77877 -236.70193 10.07684 2.77591 -235.19493 838.46819
|
|
1040.0000 -247.01928 -236.56801 10.45128 2.73046 -236.17408 829.70760
|
|
1045.0000 -247.79631 -238.24366 9.55266 2.71505 -236.50611 816.64146
|
|
1050.0000 -247.26244 -235.97891 11.28353 2.67859 -237.29152 765.05537
|
|
1055.0000 -246.80614 -236.62398 10.18217 2.71976 -236.40461 812.16749
|
|
1060.0000 -247.72241 -237.31493 10.40748 2.71099 -236.59348 807.42964
|
|
1065.0000 -247.28092 -236.80339 10.47753 2.73238 -236.13275 823.45993
|
|
1070.0000 -247.04879 -236.16807 10.88071 2.71253 -236.56023 817.01901
|
|
1075.0000 -247.71346 -236.54543 11.16804 2.73257 -236.12865 835.00428
|
|
1080.0000 -248.81496 -238.41771 10.39725 2.69661 -236.90335 807.76410
|
|
1085.0000 -247.74399 -236.89001 10.85398 2.68104 -237.23872 794.44199
|
|
1090.0000 -246.92382 -236.65247 10.27135 2.71868 -236.42790 827.39367
|
|
1095.0000 -247.04148 -236.47616 10.56531 2.69186 -237.00569 808.93869
|
|
1100.0000 -248.98898 -237.71897 11.27001 2.69306 -236.97986 811.45309
|
|
1105.0000 -247.21599 -236.56192 10.65406 2.69166 -237.00987 808.47181
|
|
1110.0000 -248.03286 -238.43944 9.59342 2.66519 -237.58030 800.80807
|
|
1115.0000 -246.16562 -237.16375 9.00187 2.60478 -238.88174 752.61410
|
|
1120.0000 -245.78078 -235.14122 10.63956 2.71526 -236.50153 779.26859
|
|
1125.0000 -246.42378 -235.68893 10.73485 2.75657 -235.61155 821.83031
|
|
1130.0000 -248.24479 -239.78332 8.46148 2.64681 -237.97624 754.61474
|
|
1135.0000 -247.65938 -237.13792 10.52146 2.62271 -238.49543 760.80733
|
|
1140.0000 -247.81048 -238.58008 9.23040 2.62467 -238.45326 765.70511
|
|
1145.0000 -246.82798 -237.21860 9.60938 2.67704 -237.32483 771.76363
|
|
1150.0000 -245.94062 -235.56376 10.37686 2.69502 -236.93752 773.38598
|
|
1155.0000 -245.93036 -235.78951 10.14085 2.75074 -235.73716 849.41906
|
|
1160.0000 -245.23636 -235.22296 10.01340 2.77055 -235.31025 837.19598
|
|
1165.0000 -246.63166 -235.59410 11.03756 2.74513 -235.85797 838.54247
|
|
1170.0000 -246.60660 -236.25696 10.34965 2.75283 -235.69204 830.43542
|
|
1175.0000 -245.50764 -233.24849 12.25915 2.80622 -234.54188 866.80692
|
|
1180.0000 -244.29348 -235.84880 8.44468 2.81182 -234.42121 888.33733
|
|
1185.0000 -246.72707 -236.53085 10.19622 2.73656 -236.04257 821.55907
|
|
1190.0000 -246.72351 -235.54511 11.17840 2.71527 -236.50139 823.77046
|
|
1195.0000 -246.58894 -235.21280 11.37614 2.77957 -235.11591 848.61632
|
|
1200.0000 -247.62688 -237.16339 10.46349 2.69620 -236.91216 807.55334
|
|
1205.0000 -249.95172 -238.97558 10.97614 2.58672 -239.27084 743.35014
|
|
1210.0000 -246.96407 -236.97436 9.98971 2.64689 -237.97447 786.18239
|
|
1215.0000 -246.86399 -236.33591 10.52808 2.72095 -236.37890 819.48127
|
|
1220.0000 -247.86212 -237.58569 10.27643 2.65586 -237.78122 794.35324
|
|
1225.0000 -246.05255 -236.52961 9.52294 2.69445 -236.94994 803.77622
|
|
1230.0000 -245.92808 -236.24623 9.68185 2.70672 -236.68539 795.89738
|
|
1235.0000 -244.21404 -234.17983 10.03421 2.80240 -234.62402 874.93056
|
|
1240.0000 -246.65459 -235.88233 10.77226 2.76212 -235.49199 821.65069
|
|
1245.0000 -247.06285 -235.79019 11.27266 2.71614 -236.48250 814.82632
|
|
1250.0000 -247.75033 -236.89528 10.85505 2.75033 -235.74599 831.82856
|
|
MELTING PROCESS: loop number 6 T-loop= 913.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 913.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.03473 -2.53908 2.92769
|
|
force_rgl> df(natom) -2.52325 1.94112 -0.58595
|
|
1255.0000 -247.81740 -235.39176 12.42563 2.70256 -236.77504 822.90744
|
|
1260.0000 -246.32028 -234.05015 12.27013 2.77121 -235.29619 847.28176
|
|
1265.0000 -246.83170 -233.56709 13.26461 2.83705 -233.87762 890.27060
|
|
1270.0000 -243.81308 -233.22940 10.58368 2.82779 -234.07708 884.33639
|
|
1275.0000 -245.66655 -234.93917 10.72738 2.81597 -234.33185 871.40964
|
|
1280.0000 -243.28692 -232.81305 10.47387 2.84051 -233.80297 900.10592
|
|
1285.0000 -245.46396 -234.32407 11.13989 2.81147 -234.42875 879.87484
|
|
1290.0000 -242.37219 -229.60283 12.76935 2.94523 -231.54704 967.49279
|
|
1295.0000 -243.94915 -232.76962 11.17953 2.98356 -230.72122 1006.21141
|
|
1300.0000 -245.86247 -233.97055 11.89192 2.89971 -232.52766 938.79359
|
|
1305.0000 -244.72624 -233.44794 11.27830 2.87352 -233.09181 882.43885
|
|
1310.0000 -245.40890 -233.23254 12.17636 2.85654 -233.45761 892.51498
|
|
1315.0000 -245.10054 -233.60525 11.49529 2.82629 -234.10937 883.53497
|
|
1320.0000 -245.35921 -232.10870 13.25051 2.88217 -232.90556 908.81149
|
|
1325.0000 -245.82531 -233.47810 12.34722 2.87295 -233.10411 914.68615
|
|
1330.0000 -243.24297 -232.73173 10.51125 2.85767 -233.43332 879.85441
|
|
1335.0000 -245.64391 -232.09196 13.55195 2.88273 -232.89354 926.78720
|
|
1340.0000 -245.63507 -234.30703 11.32804 2.86892 -233.19093 912.06528
|
|
1345.0000 -244.13080 -230.66080 13.47000 2.82985 -234.03281 897.69812
|
|
1350.0000 -243.33082 -231.53343 11.79738 2.94500 -231.55182 959.00429
|
|
1355.0000 -245.33854 -232.24952 13.08902 2.97523 -230.90054 969.33897
|
|
1360.0000 -246.30650 -233.70813 12.59836 2.83590 -233.90232 887.25019
|
|
1365.0000 -243.45513 -232.75702 10.69811 2.89175 -232.69908 900.02545
|
|
1370.0000 -245.92626 -233.90254 12.02372 2.92337 -232.01780 940.66968
|
|
1375.0000 -244.74326 -233.54137 11.20189 2.85694 -233.44914 883.20716
|
|
1380.0000 -246.53693 -233.03350 13.50343 2.90211 -232.47588 917.27376
|
|
1385.0000 -244.53072 -231.40824 13.12248 2.91591 -232.17873 940.73168
|
|
1390.0000 -246.60110 -234.50068 12.10043 2.88790 -232.78206 925.39113
|
|
1395.0000 -244.10226 -232.81070 11.29156 2.89244 -232.68436 932.82531
|
|
1400.0000 -244.04470 -233.27364 10.77106 2.90396 -232.43602 909.79627
|
|
1405.0000 -242.62191 -229.24289 13.37902 2.96236 -231.17799 940.05962
|
|
1410.0000 -243.87543 -232.42661 11.44882 2.96515 -231.11787 966.32654
|
|
1415.0000 -244.02853 -231.05590 12.97262 2.93795 -231.70385 955.56666
|
|
1420.0000 -243.84724 -231.39296 12.45428 2.94929 -231.45955 961.85268
|
|
1425.0000 -244.48421 -230.85089 13.63332 2.98122 -230.77154 992.50473
|
|
1430.0000 -244.57743 -232.91111 11.66632 2.88785 -232.78308 921.74000
|
|
1435.0000 -244.49746 -234.07461 10.42285 2.81743 -234.30022 868.70421
|
|
1440.0000 -243.77557 -232.34061 11.43496 2.88425 -232.86080 918.44058
|
|
1445.0000 -244.45454 -232.89438 11.56016 2.87811 -232.99297 916.28129
|
|
1450.0000 -243.37205 -231.72891 11.64314 2.87470 -233.06642 905.93010
|
|
1455.0000 -244.65201 -231.65450 12.99751 2.95579 -231.31951 950.66853
|
|
1460.0000 -243.48742 -231.30358 12.18384 2.88848 -232.76948 938.77897
|
|
1465.0000 -244.73231 -230.34219 14.39012 2.98859 -230.61282 997.60910
|
|
1470.0000 -243.30618 -231.77993 11.52625 2.98825 -230.62001 993.14457
|
|
1475.0000 -244.70700 -232.38437 12.32263 2.90380 -232.43952 934.68705
|
|
1480.0000 -245.41452 -233.76931 11.64521 2.90493 -232.41519 935.25669
|
|
1485.0000 -244.47985 -231.96343 12.51642 2.86952 -233.17801 899.79642
|
|
1490.0000 -246.93732 -233.66252 13.27479 2.91500 -232.19832 940.29524
|
|
1495.0000 -243.08206 -231.48184 11.60022 2.89901 -232.54274 925.67464
|
|
1500.0000 -243.02218 -229.78613 13.23605 3.00992 -230.15331 974.52686
|
|
MELTING PROCESS: loop number 7 T-loop= 1013.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1013.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.10319 -0.86624 -0.74866
|
|
force_rgl> df(natom) 2.21313 -0.72955 -1.28612
|
|
1505.0000 -242.44732 -229.64292 12.80440 2.89271 -232.67843 923.12636
|
|
1510.0000 -240.14599 -226.08891 14.05707 3.07540 -228.74244 1013.06099
|
|
1515.0000 -241.27156 -226.39102 14.88054 3.18266 -226.43159 1068.50552
|
|
1520.0000 -242.70805 -230.44828 12.25977 3.05630 -229.15399 1024.92319
|
|
1525.0000 -241.34478 -228.71766 12.62712 3.05584 -229.16393 1023.61977
|
|
1530.0000 -243.46865 -230.08885 13.37981 3.03542 -229.60382 994.24375
|
|
1535.0000 -243.99459 -231.13855 12.85604 3.00022 -230.36227 977.02175
|
|
1540.0000 -243.26117 -229.66655 13.59461 3.05313 -229.22226 977.21111
|
|
1545.0000 -244.61669 -229.55554 15.06115 2.98772 -230.63159 956.15708
|
|
1550.0000 -241.97075 -229.34404 12.62672 3.01447 -230.05515 984.68270
|
|
1555.0000 -239.46306 -226.03503 13.42803 3.14045 -227.34100 1074.18911
|
|
1560.0000 -240.94613 -227.51997 13.42616 3.18788 -226.31928 1112.78776
|
|
1565.0000 -241.64251 -229.13626 12.50625 3.06097 -229.05341 1002.79091
|
|
1570.0000 -245.49918 -233.87025 11.62893 2.93244 -231.82259 945.67488
|
|
1575.0000 -241.97843 -229.18518 12.79325 2.91546 -232.18824 952.48859
|
|
1580.0000 -242.72580 -228.23566 14.49014 3.00259 -230.31107 996.65927
|
|
1585.0000 -242.01519 -228.17367 13.84152 3.11588 -227.87045 1061.49776
|
|
1590.0000 -243.69762 -231.75109 11.94653 3.03466 -229.62017 1022.41851
|
|
1595.0000 -241.97618 -227.62645 14.34973 3.00462 -230.26736 996.21430
|
|
1600.0000 -240.95900 -227.55473 13.40427 3.15656 -226.99389 1046.57387
|
|
1605.0000 -240.98944 -227.95086 13.03858 3.11893 -227.80469 1048.80396
|
|
1610.0000 -240.40557 -228.16245 12.24313 3.11763 -227.83278 1049.35416
|
|
1615.0000 -240.02166 -228.23786 11.78380 3.08426 -228.55163 1019.05863
|
|
1620.0000 -242.94554 -228.35292 14.59261 3.12669 -227.63743 1048.26949
|
|
1625.0000 -242.48705 -229.13899 13.34805 3.09483 -228.32393 1029.50021
|
|
1630.0000 -243.37717 -229.83405 13.54312 3.02681 -229.78937 1007.16964
|
|
1635.0000 -241.76629 -228.15689 13.60940 3.04431 -229.41225 1009.63991
|
|
1640.0000 -241.46903 -227.55218 13.91685 3.13153 -227.53331 1070.13643
|
|
1645.0000 -239.98761 -227.17772 12.80989 3.09750 -228.26636 1042.76303
|
|
1650.0000 -242.04406 -228.81827 13.22580 3.12299 -227.71728 1047.89520
|
|
1655.0000 -243.70293 -231.10474 12.59819 3.04546 -229.38759 1030.59055
|
|
1660.0000 -243.62527 -229.13415 14.49113 2.97587 -230.88685 970.01671
|
|
1665.0000 -243.00000 -229.16668 13.83332 3.09335 -228.35589 1057.18245
|
|
1670.0000 -242.18056 -229.58906 12.59149 3.07315 -228.79090 1021.66003
|
|
1675.0000 -240.93909 -228.29197 12.64713 3.05176 -229.25192 1015.85176
|
|
1680.0000 -243.77514 -230.16746 13.60768 2.97798 -230.84126 968.00150
|
|
1685.0000 -242.69025 -229.50945 13.18080 3.01996 -229.93688 1008.18869
|
|
1690.0000 -243.33508 -231.77117 11.56391 2.99199 -230.53953 969.22585
|
|
1695.0000 -244.35751 -231.60095 12.75656 2.96022 -231.22396 953.79346
|
|
1700.0000 -243.16083 -231.53640 11.62443 3.02640 -229.79818 1000.61417
|
|
1705.0000 -242.48207 -227.95571 14.52635 3.04531 -229.39073 1020.75819
|
|
1710.0000 -241.40047 -227.88144 13.51903 3.09126 -228.40088 1037.09311
|
|
1715.0000 -241.31360 -226.70927 14.60433 3.07630 -228.72320 1044.35588
|
|
1720.0000 -241.51908 -228.48223 13.03685 3.13372 -227.48612 1047.33525
|
|
1725.0000 -239.75342 -225.75007 14.00336 3.14831 -227.17168 1073.33850
|
|
1730.0000 -241.53628 -228.74456 12.79172 3.16870 -226.73239 1067.61990
|
|
1735.0000 -241.24684 -227.90315 13.34369 3.10522 -228.10017 1024.63262
|
|
1740.0000 -242.89884 -230.19462 12.70421 3.05497 -229.18257 1023.56585
|
|
1745.0000 -242.52819 -226.09738 16.43081 3.09385 -228.34502 1054.08116
|
|
1750.0000 -240.61320 -226.92433 13.68887 3.17508 -226.59500 1102.09494
|
|
MELTING PROCESS: loop number 8 T-loop= 1113.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1113.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.56866 -2.48525 -2.82999
|
|
force_rgl> df(natom) -0.75049 0.45926 0.86559
|
|
1755.0000 -240.36684 -225.75918 14.60767 3.20256 -226.00300 1119.55220
|
|
1760.0000 -240.80096 -227.30846 13.49249 3.15146 -227.10380 1086.61280
|
|
1765.0000 -240.09497 -224.05213 16.04283 3.23571 -225.28871 1150.58522
|
|
1770.0000 -241.00571 -225.63573 15.36997 3.20514 -225.94741 1121.61192
|
|
1775.0000 -239.76835 -226.41203 13.35632 3.16741 -226.76033 1074.48100
|
|
1780.0000 -238.83785 -224.26378 14.57407 3.22021 -225.62278 1098.22401
|
|
1785.0000 -238.59783 -222.15474 16.44309 3.30954 -223.69805 1193.75725
|
|
1790.0000 -235.83417 -220.67091 15.16326 3.38853 -221.99640 1223.36123
|
|
1795.0000 -238.18479 -223.19792 14.98687 3.38179 -222.14146 1196.93411
|
|
1800.0000 -240.00907 -226.30818 13.70089 3.20339 -225.98509 1111.99462
|
|
1805.0000 -239.93586 -226.70835 13.22750 3.17941 -226.50162 1077.66772
|
|
1810.0000 -240.42179 -227.04323 13.37855 3.14235 -227.30018 1058.97977
|
|
1815.0000 -239.92707 -225.75867 14.16840 3.22177 -225.58907 1124.63757
|
|
1820.0000 -243.71581 -231.03239 12.68342 3.10968 -228.00394 1045.19712
|
|
1825.0000 -241.31514 -226.77477 14.54037 3.00468 -230.26619 990.40303
|
|
1830.0000 -238.34363 -223.99333 14.35030 3.27071 -224.53473 1130.08779
|
|
1835.0000 -240.01127 -227.08626 12.92502 3.20275 -225.99893 1095.18149
|
|
1840.0000 -240.40390 -224.87740 15.52650 3.18735 -226.33064 1098.43781
|
|
1845.0000 -239.85657 -226.44591 13.41066 3.22310 -225.56034 1109.25190
|
|
1850.0000 -240.75614 -228.19199 12.56414 3.19238 -226.22215 1066.35590
|
|
1855.0000 -239.88336 -226.77479 13.10856 3.23183 -225.37238 1079.92388
|
|
1860.0000 -241.10431 -225.48892 15.61539 3.25035 -224.97335 1132.29396
|
|
1865.0000 -240.47286 -226.75240 13.72046 3.15931 -226.93467 1068.76291
|
|
1870.0000 -239.21900 -226.26010 12.95889 3.15301 -227.07054 1095.45896
|
|
1875.0000 -239.12576 -223.82622 15.29954 3.28371 -224.25454 1169.31950
|
|
1880.0000 -241.41930 -225.19030 16.22900 3.23444 -225.31614 1126.75643
|
|
1885.0000 -242.53007 -228.05595 14.47412 3.16391 -226.83571 1079.02500
|
|
1890.0000 -242.21815 -227.81376 14.40439 3.08306 -228.57756 1030.44885
|
|
1895.0000 -239.74957 -224.29094 15.45862 3.18043 -226.47968 1103.87122
|
|
1900.0000 -240.76938 -225.65694 15.11244 3.19422 -226.18268 1113.59297
|
|
1905.0000 -241.04461 -228.28673 12.75788 3.16365 -226.84120 1089.26814
|
|
1910.0000 -241.31979 -228.87665 12.44314 3.08427 -228.55141 1042.33119
|
|
1915.0000 -240.56870 -226.65409 13.91461 3.14886 -227.15987 1082.16867
|
|
1920.0000 -240.57766 -227.20443 13.37323 3.18860 -226.30373 1094.29639
|
|
1925.0000 -243.87454 -228.75905 15.11549 3.12497 -227.67460 1064.28796
|
|
1930.0000 -239.83198 -226.64296 13.18902 3.11953 -227.79168 1055.70620
|
|
1935.0000 -239.74763 -224.82845 14.91918 3.24667 -225.05260 1128.15532
|
|
1940.0000 -240.34238 -226.23139 14.11099 3.26185 -224.72562 1155.76776
|
|
1945.0000 -239.83437 -224.92420 14.91017 3.20117 -226.03290 1109.46501
|
|
1950.0000 -239.20444 -223.34426 15.86018 3.26439 -224.67078 1134.35189
|
|
1955.0000 -238.24336 -226.01263 12.23073 3.23877 -225.22290 1136.71779
|
|
1960.0000 -240.51247 -227.81327 12.69920 3.17219 -226.65719 1075.08009
|
|
1965.0000 -239.35496 -226.11123 13.24373 3.15211 -227.08988 1070.07580
|
|
1970.0000 -240.20646 -226.96415 13.24231 3.16161 -226.88522 1084.16933
|
|
1975.0000 -238.98720 -225.84294 13.14426 3.22560 -225.50652 1106.67621
|
|
1980.0000 -241.21841 -225.93406 15.28436 3.17521 -226.59216 1105.90277
|
|
1985.0000 -240.12608 -224.41672 15.70936 3.22903 -225.43265 1135.38760
|
|
1990.0000 -236.94676 -223.19105 13.75571 3.31717 -223.53374 1169.50126
|
|
1995.0000 -239.15562 -222.55860 16.59702 3.39568 -221.84232 1183.18150
|
|
2000.0000 -234.29983 -219.78355 14.51629 3.42786 -221.14899 1242.42566
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 59.5812693 [s].
|
|
main_MD> Deallocating global variables
|