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_42.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 = 42 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: 42 4200
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main_MD> Size of nv and nvoiz: 42 4200
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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 = 42
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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> 7.4218165234406511E-002 0.12690184540040678 -6.8498171642606021E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33065386789473539 0.32633887942661854 0.33502089431240795 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9999878195024186E-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) -0.24050 2.83056 1.04484
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force_rgl> df(natom) -0.25464 -1.71020 -0.53549
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preparo> THERMALIZATION PROCESS AT 347.86547055793443
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -102.21290005868610 2.5218923802121345 -104.73479243889824 3.9002092534837506E-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= 447.00000000000000
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main_MD> interactions number 1 at Temperature= 447.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.61956 1.79685 1.72726
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force_rgl> df(natom) 0.22645 0.39556 -0.34130
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5.0000 -103.44025 -100.61950 2.82076 1.86674 -101.34457 436.74055
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10.0000 -104.34949 -101.90888 2.44061 1.86116 -101.41199 436.33000
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15.0000 -104.26313 -102.02634 2.23679 1.81832 -101.92969 385.58265
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20.0000 -104.00745 -101.86731 2.14015 1.83516 -101.72621 390.38878
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25.0000 -103.50121 -100.73991 2.76130 1.86867 -101.32135 416.70832
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30.0000 -103.58856 -101.57593 2.01263 1.87815 -101.20674 437.89723
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35.0000 -103.52393 -101.55316 1.97077 1.86914 -101.31560 431.52636
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40.0000 -103.66867 -101.24923 2.41944 1.86207 -101.40107 423.47150
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45.0000 -104.16592 -101.79779 2.36814 1.84983 -101.54900 435.38922
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50.0000 -104.37523 -102.55157 1.82367 1.81070 -102.02179 388.04718
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55.0000 -104.50584 -102.20227 2.30357 1.79309 -102.23457 368.84863
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60.0000 -103.51537 -101.34156 2.17380 1.84086 -101.65728 415.75429
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65.0000 -103.56044 -100.77522 2.78522 1.89652 -100.98476 482.47981
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70.0000 -103.45640 -100.65120 2.80520 1.92497 -100.64109 505.92280
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75.0000 -103.00300 -100.48370 2.51930 1.89992 -100.94377 474.46281
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80.0000 -103.70204 -101.17383 2.52821 1.91907 -100.71235 482.49311
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85.0000 -102.94969 -100.56263 2.38706 1.88314 -101.14649 439.82491
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90.0000 -103.20020 -100.00660 3.19360 1.96446 -100.16391 530.07407
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95.0000 -103.38745 -101.22640 2.16104 1.91369 -100.77732 490.33566
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100.0000 -103.69973 -101.14555 2.55418 1.86216 -101.40000 420.97801
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105.0000 -103.90742 -101.32373 2.58369 1.85815 -101.44841 420.64236
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110.0000 -103.77944 -102.11287 1.66657 1.83462 -101.73275 410.91952
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115.0000 -103.35917 -100.67467 2.68451 1.86451 -101.37163 437.95961
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120.0000 -103.39085 -101.06149 2.32936 1.87976 -101.18727 467.97457
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125.0000 -103.40205 -100.88705 2.51500 1.88039 -101.17970 446.56661
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130.0000 -103.39588 -100.55243 2.84345 1.94719 -100.37255 520.53088
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135.0000 -103.18626 -100.57246 2.61380 1.93471 -100.52333 497.97710
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140.0000 -103.47662 -101.23619 2.24043 1.87767 -101.21256 446.51627
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145.0000 -103.54242 -101.47517 2.06725 1.87087 -101.29474 450.11528
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150.0000 -103.56033 -101.11390 2.44642 1.84390 -101.62063 427.39709
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155.0000 -103.69038 -101.63863 2.05176 1.84444 -101.61412 436.07553
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160.0000 -104.16244 -101.61821 2.54423 1.87381 -101.25924 467.71584
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165.0000 -104.15082 -101.46718 2.68363 1.83879 -101.68234 408.16836
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170.0000 -103.57927 -101.23813 2.34114 1.86336 -101.38543 442.70048
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175.0000 -103.69641 -101.34547 2.35094 1.85320 -101.50828 444.08378
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180.0000 -104.01256 -101.69806 2.31450 1.88619 -101.10960 469.11780
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185.0000 -103.33540 -101.47025 1.86514 1.83716 -101.70200 429.82250
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190.0000 -103.63306 -101.56777 2.06529 1.83624 -101.71313 418.79689
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195.0000 -104.19591 -101.62469 2.57122 1.85093 -101.53563 433.05535
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200.0000 -103.45705 -100.75611 2.70094 1.86395 -101.37837 450.50495
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205.0000 -104.04088 -101.79276 2.24813 1.84220 -101.64111 426.56958
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210.0000 -103.20080 -100.52794 2.67286 1.88607 -101.11102 462.51116
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215.0000 -102.84760 -100.26156 2.58605 1.94282 -100.42538 493.22795
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220.0000 -103.28560 -100.69861 2.58698 1.95837 -100.23748 514.47640
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225.0000 -103.75262 -101.25723 2.49540 1.89357 -101.02048 458.61353
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230.0000 -103.49783 -101.41541 2.08242 1.86289 -101.39116 438.05939
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235.0000 -104.10650 -101.87400 2.23250 1.83092 -101.77745 404.12894
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240.0000 -104.03225 -101.40088 2.63137 1.85002 -101.54660 421.17501
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245.0000 -103.76996 -101.57227 2.19770 1.87778 -101.21126 442.79903
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250.0000 -103.49923 -101.31488 2.18435 1.86724 -101.33859 427.93193
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MELTING PROCESS: loop number 2 T-loop= 547.00000000000000
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main_MD> interactions number 2 at Temperature= 547.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.57820 1.44047 1.25947
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force_rgl> df(natom) 0.50777 -0.12413 0.56791
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255.0000 -102.80348 -100.06412 2.73935 1.93045 -100.57487 489.48408
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260.0000 -102.67059 -99.85166 2.81893 1.95035 -100.33440 492.41101
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265.0000 -101.39892 -98.66709 2.73183 2.03283 -99.33779 586.18233
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270.0000 -102.55640 -99.34715 3.20925 2.05730 -99.04210 578.04071
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275.0000 -102.29340 -99.03207 3.26133 2.04596 -99.17919 582.36311
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280.0000 -102.07668 -99.23583 2.84085 2.05230 -99.10260 593.78346
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285.0000 -102.31804 -99.25492 3.06312 2.03320 -99.33332 575.48341
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290.0000 -102.05796 -99.28634 2.77162 2.04815 -99.15266 578.51058
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295.0000 -101.64554 -98.89814 2.74740 2.07414 -98.83870 621.36936
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300.0000 -102.92753 -99.47418 3.45335 2.03052 -99.36577 580.44211
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305.0000 -102.54615 -99.24561 3.30054 2.04188 -99.22851 607.47064
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310.0000 -102.68075 -99.17201 3.50874 2.03246 -99.34228 583.73797
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315.0000 -102.78884 -99.50421 3.28463 2.01304 -99.57694 540.21824
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320.0000 -102.87271 -99.53154 3.34117 2.02447 -99.43880 530.43879
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325.0000 -102.81881 -99.63211 3.18670 1.99637 -99.77839 528.44170
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330.0000 -102.22227 -99.32057 2.90170 2.00528 -99.67064 534.92594
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335.0000 -102.69523 -99.73473 2.96050 2.08508 -98.70654 613.40243
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340.0000 -103.02697 -100.49861 2.52836 1.98713 -99.88993 539.83741
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345.0000 -102.59220 -99.86796 2.72424 1.96974 -100.10015 527.22843
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350.0000 -102.48591 -99.69698 2.78893 1.98716 -99.88962 560.21294
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355.0000 -103.18800 -100.06050 3.12750 2.00040 -99.72962 533.23469
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360.0000 -103.03028 -100.03990 2.99039 1.98981 -99.85762 520.55602
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365.0000 -103.33567 -100.35795 2.97772 1.97264 -100.06506 542.65969
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370.0000 -102.26178 -99.66828 2.59350 1.96578 -100.14793 526.83647
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375.0000 -102.39739 -99.89779 2.49959 1.98530 -99.91210 533.27508
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380.0000 -102.43112 -99.33311 3.09801 1.98736 -99.88726 532.06196
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385.0000 -103.20003 -99.67406 3.52596 2.00373 -99.68946 548.97498
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390.0000 -103.46394 -100.51626 2.94768 1.98723 -99.88882 558.62466
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395.0000 -103.43997 -100.78924 2.65073 1.97463 -100.04105 538.68671
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400.0000 -102.55086 -99.65645 2.89441 1.95798 -100.24223 506.64808
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405.0000 -102.82974 -99.20306 3.62668 2.01856 -99.51026 565.86245
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410.0000 -102.43663 -99.83877 2.59785 2.03062 -99.36453 573.50674
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415.0000 -103.22485 -100.39845 2.82641 1.96248 -100.18788 535.32720
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420.0000 -103.45851 -100.51207 2.94644 1.93538 -100.51530 524.81517
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425.0000 -102.98859 -98.96089 4.02771 2.00945 -99.62035 573.37360
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430.0000 -103.10990 -99.91480 3.19509 2.01301 -99.57725 574.91811
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435.0000 -102.26987 -99.67355 2.59632 1.96350 -100.17555 533.60460
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440.0000 -102.80963 -99.40987 3.39976 2.00605 -99.66143 577.93786
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445.0000 -103.54203 -100.74476 2.79727 2.00184 -99.71220 564.93417
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450.0000 -103.13350 -100.65198 2.48152 1.90321 -100.90399 467.20039
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455.0000 -103.24089 -99.93958 3.30131 1.97411 -100.04725 530.94936
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460.0000 -103.26167 -100.70073 2.56094 1.93968 -100.46329 472.98017
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465.0000 -102.98198 -99.77420 3.20777 1.91481 -100.76379 458.36177
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470.0000 -102.71600 -100.32983 2.38617 1.98253 -99.94557 519.74877
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475.0000 -103.22163 -99.87390 3.34773 1.97628 -100.02109 509.21412
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480.0000 -102.05749 -98.57747 3.48002 2.05998 -99.00970 617.18818
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485.0000 -102.30666 -99.46996 2.83670 2.07461 -98.83297 596.00100
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490.0000 -102.39329 -99.62726 2.76603 2.03816 -99.27336 557.04573
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495.0000 -102.28274 -99.00040 3.28234 2.02220 -99.46619 553.41343
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500.0000 -102.06044 -98.67124 3.38919 2.04839 -99.14981 553.04589
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MELTING PROCESS: loop number 3 T-loop= 647.00000000000000
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main_MD> interactions number 3 at Temperature= 647.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.85623 2.97937 2.64007
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force_rgl> df(natom) 2.65633 4.93762 -1.20816
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505.0000 -102.04589 -99.34458 2.70131 2.04407 -99.20202 552.26485
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510.0000 -102.65123 -98.86993 3.78130 2.08609 -98.69431 635.51569
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515.0000 -102.38658 -99.88612 2.50046 2.05734 -99.04163 577.98916
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520.0000 -102.46742 -99.00603 3.46138 1.99780 -99.76103 548.48575
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525.0000 -103.13078 -100.66991 2.46088 2.00978 -99.61635 563.20018
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530.0000 -101.83610 -99.20620 2.62991 1.99492 -99.79585 523.50912
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535.0000 -101.46085 -97.71954 3.74130 2.13987 -98.04446 677.01281
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540.0000 -102.08406 -97.77059 4.31347 2.16403 -97.75254 668.00203
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545.0000 -101.06847 -97.43992 3.62856 2.15823 -97.82265 628.26316
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550.0000 -100.69493 -96.91926 3.77566 2.22264 -97.04440 689.73738
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555.0000 -100.92968 -97.11241 3.81727 2.20794 -97.22194 718.25356
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560.0000 -101.89598 -98.87030 3.02568 2.15636 -97.84519 666.62143
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565.0000 -101.67532 -98.24594 3.42937 2.07799 -98.79215 612.15760
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570.0000 -101.25271 -97.68331 3.56940 2.18058 -97.55262 714.46936
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575.0000 -101.24749 -97.52026 3.72723 2.18910 -97.44963 706.68678
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580.0000 -101.18165 -97.95320 3.22845 2.15545 -97.85619 686.37783
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585.0000 -101.23511 -97.41814 3.81698 2.19841 -97.33712 698.05043
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590.0000 -101.15473 -97.67462 3.48011 2.15151 -97.90387 666.46223
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595.0000 -100.93288 -97.38751 3.54537 2.14662 -97.96294 675.30541
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600.0000 -101.28717 -97.21148 4.07568 2.16459 -97.74581 680.06384
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605.0000 -102.46632 -98.59690 3.86942 2.12557 -98.21719 650.76176
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610.0000 -102.34038 -99.16354 3.17685 2.10559 -98.45866 631.44674
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615.0000 -101.78523 -97.50740 4.27783 2.11323 -98.36635 636.88399
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620.0000 -101.10738 -97.88434 3.22304 2.14570 -97.97406 664.74661
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625.0000 -102.17579 -98.52702 3.64877 2.13039 -98.15900 666.68986
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630.0000 -101.92162 -98.64565 3.27597 2.07149 -98.87074 591.65401
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635.0000 -101.29767 -97.92088 3.37679 2.15321 -97.88324 664.02777
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640.0000 -100.65228 -97.66975 2.98253 2.20088 -97.30730 656.07909
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645.0000 -100.54039 -96.70523 3.83516 2.22083 -97.06627 726.19095
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650.0000 -101.25253 -98.09361 3.15893 2.16071 -97.79267 628.51464
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655.0000 -101.92894 -97.95155 3.97739 2.15197 -97.89827 663.34547
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660.0000 -101.51156 -98.18526 3.32630 2.12023 -98.28179 616.00907
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665.0000 -100.95767 -97.31115 3.64652 2.16949 -97.68654 707.44906
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670.0000 -101.77199 -97.67815 4.09384 2.14214 -98.01701 661.40997
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675.0000 -101.42439 -97.71366 3.71073 2.21426 -97.14567 732.92073
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680.0000 -101.28851 -97.39449 3.89402 2.20330 -97.27803 682.24341
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685.0000 -101.54742 -97.54719 4.00023 2.20376 -97.27245 700.74002
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690.0000 -101.52032 -98.02476 3.49556 2.16695 -97.71722 651.32595
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695.0000 -101.27584 -97.48961 3.78624 2.17889 -97.57295 663.80345
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700.0000 -101.79631 -97.55609 4.24022 2.18972 -97.44219 711.35226
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705.0000 -101.20242 -97.79964 3.40278 2.19491 -97.37940 715.34584
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710.0000 -100.89890 -97.35227 3.54662 2.10381 -98.48019 627.43916
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715.0000 -102.08757 -98.11373 3.97384 2.17328 -97.64077 694.27756
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720.0000 -100.36640 -96.54860 3.81780 2.17763 -97.58824 691.61591
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725.0000 -101.12269 -97.56838 3.55431 2.22188 -97.05361 711.24012
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730.0000 -101.74412 -98.21821 3.52591 2.16335 -97.76075 684.07236
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735.0000 -102.07914 -98.30741 3.77174 2.14548 -97.97663 659.04915
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740.0000 -102.33746 -99.44827 2.88919 2.02642 -99.41524 555.95470
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745.0000 -101.98451 -98.35605 3.62847 2.06076 -99.00033 572.01021
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750.0000 -101.46260 -97.89011 3.57250 2.10782 -98.43172 605.38384
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MELTING PROCESS: loop number 4 T-loop= 747.00000000000000
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main_MD> interactions number 4 at Temperature= 747.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.90753 -1.46430 1.54130
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force_rgl> df(natom) -0.07943 -3.01842 -2.15910
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755.0000 -101.60995 -97.00757 4.60238 2.22204 -97.05163 713.49172
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760.0000 -101.17586 -97.05772 4.11814 2.23744 -96.86550 734.76731
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765.0000 -100.96679 -96.58161 4.38518 2.20476 -97.26039 688.54644
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770.0000 -100.87662 -97.35545 3.52117 2.24562 -96.76671 760.98948
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775.0000 -100.32522 -96.67614 3.64908 2.23847 -96.85305 730.77499
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780.0000 -100.02257 -95.26877 4.75380 2.26744 -96.50301 779.92289
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785.0000 -99.90685 -96.06807 3.83878 2.32359 -95.82466 795.79313
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790.0000 -99.89989 -95.57413 4.32576 2.34164 -95.60653 836.73272
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795.0000 -100.36682 -96.04589 4.32092 2.30668 -96.02894 834.99442
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800.0000 -100.75974 -96.52609 4.23366 2.29834 -96.12974 786.71430
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805.0000 -100.47984 -97.23324 3.24660 2.21579 -97.12713 724.10435
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810.0000 -101.15266 -96.52894 4.62372 2.23235 -96.92705 750.47107
|
|
815.0000 -100.87748 -97.12617 3.75131 2.19983 -97.31997 722.38160
|
|
820.0000 -100.35512 -96.19543 4.15970 2.24522 -96.77158 759.77084
|
|
825.0000 -100.24382 -95.83587 4.40795 2.31589 -95.91767 784.22868
|
|
830.0000 -100.36972 -96.83699 3.53272 2.22429 -97.02449 694.69464
|
|
835.0000 -99.62476 -96.35900 3.26576 2.21940 -97.08356 717.81180
|
|
840.0000 -100.12749 -95.86876 4.25873 2.30238 -96.08093 777.93410
|
|
845.0000 -100.67306 -96.62426 4.04880 2.30457 -96.05442 753.84605
|
|
850.0000 -101.22998 -97.46350 3.76648 2.24487 -96.77576 747.80967
|
|
855.0000 -100.39434 -96.35379 4.04055 2.24880 -96.72831 770.32341
|
|
860.0000 -100.26763 -96.00200 4.26563 2.32567 -95.79950 832.19266
|
|
865.0000 -100.64203 -95.19025 5.45178 2.35861 -95.40151 856.54351
|
|
870.0000 -100.23806 -95.36784 4.87022 2.31869 -95.88379 794.59058
|
|
875.0000 -99.79945 -94.99994 4.79951 2.35804 -95.40835 840.71217
|
|
880.0000 -100.25663 -95.18725 5.06938 2.34842 -95.52460 842.00203
|
|
885.0000 -100.67562 -97.07420 3.60142 2.26568 -96.52434 781.92624
|
|
890.0000 -101.49519 -97.41137 4.08382 2.21846 -97.09489 737.92954
|
|
895.0000 -100.84561 -95.61690 5.22871 2.28825 -96.25165 807.94948
|
|
900.0000 -101.25106 -96.69343 4.55763 2.26399 -96.54471 783.42183
|
|
905.0000 -101.24118 -97.07993 4.16126 2.24660 -96.75484 731.23153
|
|
910.0000 -100.94012 -97.44319 3.49693 2.21768 -97.10436 725.71649
|
|
915.0000 -100.35066 -96.26601 4.08465 2.21374 -97.15193 725.24171
|
|
920.0000 -100.20024 -96.73325 3.46699 2.25180 -96.69201 756.07325
|
|
925.0000 -100.90232 -96.93666 3.96566 2.24314 -96.79669 733.69275
|
|
930.0000 -100.78219 -96.68314 4.09905 2.21881 -97.09070 718.01592
|
|
935.0000 -101.36905 -97.85785 3.51121 2.22963 -96.95992 760.57793
|
|
940.0000 -101.26656 -97.65369 3.61287 2.14378 -97.99720 673.14728
|
|
945.0000 -101.63812 -98.25851 3.37961 2.16797 -97.70497 670.01793
|
|
950.0000 -101.64854 -98.84098 2.80755 2.08999 -98.64712 611.54917
|
|
955.0000 -100.55044 -96.82930 3.72114 2.10617 -98.45163 627.74545
|
|
960.0000 -101.53765 -97.97613 3.56152 2.20934 -97.20513 716.24974
|
|
965.0000 -101.12313 -97.82423 3.29890 2.14485 -97.98434 644.17434
|
|
970.0000 -100.69125 -97.10468 3.58658 2.21206 -97.17217 715.15513
|
|
975.0000 -100.75469 -96.40940 4.34529 2.26536 -96.52820 715.41192
|
|
980.0000 -100.56558 -96.55227 4.01332 2.26025 -96.58997 735.17505
|
|
985.0000 -101.12136 -97.20890 3.91247 2.21870 -97.09196 720.92766
|
|
990.0000 -100.93302 -96.69324 4.23978 2.23585 -96.88470 734.58636
|
|
995.0000 -99.57926 -95.08938 4.48989 2.27097 -96.46038 761.29205
|
|
1000.0000 -101.12740 -96.79191 4.33549 2.27998 -96.35159 747.34663
|
|
MELTING PROCESS: loop number 5 T-loop= 847.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 847.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.07401 2.79501 0.07598
|
|
force_rgl> df(natom) 1.36845 -0.46509 -2.68148
|
|
1005.0000 -100.29944 -95.91657 4.38287 2.26701 -96.50830 720.17193
|
|
1010.0000 -99.40908 -94.34548 5.06359 2.41221 -94.75379 866.11164
|
|
1015.0000 -100.49609 -96.01651 4.47958 2.36931 -95.27217 808.42016
|
|
1020.0000 -99.88914 -95.72377 4.16537 2.32195 -95.84441 806.32377
|
|
1025.0000 -100.26492 -96.14315 4.12177 2.33386 -95.70051 808.81453
|
|
1030.0000 -100.92978 -96.91290 4.01688 2.28368 -96.30680 796.12119
|
|
1035.0000 -99.53882 -95.54437 3.99444 2.33057 -95.74028 812.77446
|
|
1040.0000 -101.18417 -96.74470 4.43947 2.25797 -96.61754 767.64498
|
|
1045.0000 -100.13069 -95.54091 4.58977 2.27554 -96.40515 778.69318
|
|
1050.0000 -100.31087 -96.60852 3.70235 2.30908 -95.99989 804.91807
|
|
1055.0000 -100.53295 -95.43259 5.10036 2.29148 -96.21258 775.23237
|
|
1060.0000 -100.01659 -96.02749 3.98909 2.30704 -96.02453 840.30547
|
|
1065.0000 -99.47933 -96.07272 3.40661 2.27167 -96.45200 729.78264
|
|
1070.0000 -100.22711 -95.63970 4.58741 2.31013 -95.98724 789.16798
|
|
1075.0000 -98.77914 -93.51403 5.26512 2.40830 -94.80104 867.24689
|
|
1080.0000 -99.98015 -96.17292 3.80723 2.42006 -94.65897 869.25822
|
|
1085.0000 -99.86852 -95.06690 4.80162 2.31408 -95.93948 739.06868
|
|
1090.0000 -99.79831 -94.52110 5.27722 2.40142 -94.88426 912.92022
|
|
1095.0000 -100.89065 -96.50850 4.38215 2.32531 -95.80381 807.50784
|
|
1100.0000 -99.16642 -95.35207 3.81435 2.32606 -95.79475 790.28423
|
|
1105.0000 -99.59479 -94.77162 4.82317 2.37615 -95.18951 839.90124
|
|
1110.0000 -98.99973 -93.82370 5.17603 2.42893 -94.55184 885.71101
|
|
1115.0000 -98.91291 -94.65042 4.26248 2.49039 -93.80925 868.69278
|
|
1120.0000 -99.17731 -94.34549 4.83182 2.43195 -94.51531 882.32961
|
|
1125.0000 -99.72100 -95.11893 4.60207 2.44566 -94.34970 899.58789
|
|
1130.0000 -100.03492 -95.00775 5.02717 2.34602 -95.55360 841.25797
|
|
1135.0000 -99.16278 -94.25581 4.90697 2.41159 -94.76139 861.64660
|
|
1140.0000 -100.02467 -95.60654 4.41813 2.37084 -95.25366 863.26462
|
|
1145.0000 -100.05541 -95.14194 4.91347 2.39404 -94.97336 873.62604
|
|
1150.0000 -100.80708 -95.43827 5.36881 2.36638 -95.30760 834.50749
|
|
1155.0000 -100.24955 -95.07453 5.17502 2.36428 -95.33296 854.13556
|
|
1160.0000 -99.84106 -96.08978 3.75128 2.35370 -95.46079 819.34918
|
|
1165.0000 -99.60783 -95.06410 4.54373 2.39559 -94.95469 885.95605
|
|
1170.0000 -98.98165 -94.35647 4.62517 2.39831 -94.92180 855.44663
|
|
1175.0000 -99.88564 -95.46326 4.42239 2.35382 -95.45933 837.70987
|
|
1180.0000 -99.58630 -94.71939 4.86691 2.35970 -95.38835 830.51490
|
|
1185.0000 -99.29104 -94.42770 4.86334 2.41707 -94.69507 911.49637
|
|
1190.0000 -99.11572 -95.46571 3.65001 2.48657 -93.85532 914.54922
|
|
1195.0000 -99.56737 -94.81884 4.74852 2.34371 -95.58147 790.35615
|
|
1200.0000 -98.75758 -95.15557 3.60201 2.44841 -94.31649 888.69287
|
|
1205.0000 -99.00657 -93.42365 5.58292 2.43481 -94.48073 855.56590
|
|
1210.0000 -99.11728 -94.47788 4.63941 2.49723 -93.72652 932.40426
|
|
1215.0000 -99.45835 -94.87872 4.57963 2.37781 -95.16953 837.52441
|
|
1220.0000 -100.04212 -94.74755 5.29457 2.41127 -94.76518 886.24945
|
|
1225.0000 -98.52151 -94.02045 4.50106 2.44780 -94.32384 919.61827
|
|
1230.0000 -97.85764 -92.91514 4.94250 2.49921 -93.70270 925.79578
|
|
1235.0000 -99.38342 -95.12623 4.25719 2.51314 -93.53437 939.14498
|
|
1240.0000 -99.80723 -95.03969 4.76754 2.41766 -94.68802 845.73462
|
|
1245.0000 -100.66669 -95.11451 5.55218 2.33788 -95.65190 811.84086
|
|
1250.0000 -99.21453 -94.18227 5.03226 2.45543 -94.23157 868.17996
|
|
MELTING PROCESS: loop number 6 T-loop= 947.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 947.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.01361 -5.28056 1.09760
|
|
force_rgl> df(natom) -1.81975 0.73987 2.65613
|
|
1255.0000 -100.31688 -95.34600 4.97088 2.49261 -93.78242 886.26855
|
|
1260.0000 -98.40306 -92.90789 5.49518 2.42797 -94.56339 893.33027
|
|
1265.0000 -99.36457 -93.92384 5.44073 2.50528 -93.62931 990.02438
|
|
1270.0000 -98.28913 -92.35277 5.93637 2.58046 -92.72097 1034.79331
|
|
1275.0000 -99.13187 -93.76855 5.36332 2.54280 -93.17592 1002.37986
|
|
1280.0000 -99.03217 -93.28027 5.75190 2.52216 -93.42539 972.82803
|
|
1285.0000 -98.41171 -94.22065 4.19106 2.52174 -93.43043 962.09758
|
|
1290.0000 -99.24442 -94.50336 4.74106 2.48349 -93.89263 903.36181
|
|
1295.0000 -100.07981 -94.42550 5.65431 2.45038 -94.29263 912.20632
|
|
1300.0000 -98.99896 -93.72264 5.27632 2.50359 -93.64975 973.09852
|
|
1305.0000 -99.08474 -94.51537 4.56938 2.49562 -93.74598 944.09711
|
|
1310.0000 -99.91779 -95.72303 4.19476 2.40662 -94.82133 861.74614
|
|
1315.0000 -99.50524 -95.34107 4.16417 2.34930 -95.51397 829.25148
|
|
1320.0000 -99.59281 -94.51927 5.07354 2.42472 -94.60273 867.49533
|
|
1325.0000 -100.48336 -95.69217 4.79119 2.39750 -94.93153 883.46439
|
|
1330.0000 -100.22294 -95.89103 4.33191 2.33237 -95.71853 814.29923
|
|
1335.0000 -99.21114 -94.85259 4.35855 2.37937 -95.15063 876.40055
|
|
1340.0000 -99.69499 -95.12822 4.56676 2.41525 -94.71707 905.52407
|
|
1345.0000 -98.56026 -93.25873 5.30153 2.53679 -93.24862 1004.62024
|
|
1350.0000 -98.08462 -94.42255 3.66207 2.46773 -94.08303 957.95710
|
|
1355.0000 -98.62426 -93.38003 5.24423 2.50010 -93.69195 965.69867
|
|
1360.0000 -99.64131 -94.59423 5.04708 2.48590 -93.86352 931.57874
|
|
1365.0000 -98.58913 -94.70987 3.87926 2.40592 -94.82979 836.66359
|
|
1370.0000 -97.95235 -92.69764 5.25471 2.51786 -93.47731 955.86816
|
|
1375.0000 -97.59756 -91.93763 5.65992 2.56676 -92.88647 1056.48334
|
|
1380.0000 -99.11969 -93.20016 5.91953 2.57687 -92.76428 991.92264
|
|
1385.0000 -97.53842 -93.18984 4.34857 2.50488 -93.63417 923.00970
|
|
1390.0000 -98.19897 -93.00842 5.19055 2.49643 -93.73618 890.17830
|
|
1395.0000 -99.17746 -94.45082 4.72665 2.54911 -93.09975 1021.05717
|
|
1400.0000 -99.92013 -94.57081 5.34932 2.39637 -94.94527 864.22859
|
|
1405.0000 -98.02382 -94.52553 3.49829 2.43138 -94.52225 890.47008
|
|
1410.0000 -98.91258 -93.96890 4.94369 2.43251 -94.50853 861.59882
|
|
1415.0000 -98.72726 -94.18191 4.54535 2.50773 -93.59966 965.17709
|
|
1420.0000 -98.70608 -94.40363 4.30245 2.47481 -93.99745 911.78869
|
|
1425.0000 -98.88924 -93.86550 5.02374 2.41905 -94.67114 850.49163
|
|
1430.0000 -98.96376 -94.23989 4.72387 2.49424 -93.76269 950.56036
|
|
1435.0000 -99.09066 -94.06778 5.02288 2.43854 -94.43573 908.66614
|
|
1440.0000 -98.90429 -94.05160 4.85269 2.44827 -94.31817 904.23418
|
|
1445.0000 -99.09448 -93.47041 5.62407 2.51079 -93.56269 949.79257
|
|
1450.0000 -99.07396 -94.45359 4.62036 2.51871 -93.46701 957.19801
|
|
1455.0000 -98.70196 -93.85331 4.84866 2.51717 -93.48559 1000.70601
|
|
1460.0000 -98.86950 -93.80425 5.06525 2.51051 -93.56615 930.14821
|
|
1465.0000 -96.12924 -91.00526 5.12398 2.61519 -92.30130 1054.47977
|
|
1470.0000 -97.88627 -92.49006 5.39621 2.63741 -92.03284 1037.32616
|
|
1475.0000 -98.71156 -93.43153 5.28003 2.55081 -93.07912 956.53029
|
|
1480.0000 -97.52347 -91.45785 6.06562 2.58063 -92.71884 964.25973
|
|
1485.0000 -98.71617 -93.45899 5.25719 2.62762 -92.15113 1081.65992
|
|
1490.0000 -96.99676 -92.61640 4.38037 2.56675 -92.88663 1016.47906
|
|
1495.0000 -97.98616 -92.11268 5.87348 2.62422 -92.19219 990.22861
|
|
1500.0000 -100.83722 -94.99913 5.83809 2.49738 -93.72478 940.44223
|
|
MELTING PROCESS: loop number 7 T-loop= 1047.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1047.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.09913 -0.18619 -0.89134
|
|
force_rgl> df(natom) -1.73366 -0.89276 2.38044
|
|
1505.0000 -98.10502 -93.96315 4.14186 2.39119 -95.00778 834.49191
|
|
1510.0000 -98.78800 -93.61397 5.17403 2.55512 -93.02704 1017.48290
|
|
1515.0000 -98.68234 -93.23382 5.44852 2.57521 -92.78438 1001.73996
|
|
1520.0000 -97.73434 -90.83283 6.90151 2.66282 -91.72576 1067.36540
|
|
1525.0000 -96.02897 -89.54871 6.48026 2.86203 -89.31883 1238.31230
|
|
1530.0000 -97.15220 -91.21400 5.93820 2.76500 -90.49116 1157.32017
|
|
1535.0000 -96.87222 -90.41430 6.45791 2.71189 -91.13283 1124.57228
|
|
1540.0000 -96.06071 -90.38534 5.67537 2.80735 -89.97944 1134.45143
|
|
1545.0000 -98.07124 -91.63200 6.43924 2.77906 -90.32125 1166.03274
|
|
1550.0000 -99.76617 -94.09986 5.66631 2.56683 -92.88561 1006.21759
|
|
1555.0000 -98.30140 -93.07432 5.22708 2.53076 -93.32146 1021.92666
|
|
1560.0000 -99.13308 -93.06440 6.06868 2.48961 -93.81860 924.89906
|
|
1565.0000 -99.25573 -94.17743 5.07830 2.49317 -93.77561 965.26210
|
|
1570.0000 -99.31522 -92.51833 6.79690 2.54475 -93.15238 996.45100
|
|
1575.0000 -98.06739 -92.47656 5.59084 2.62524 -92.17990 1063.83920
|
|
1580.0000 -97.38384 -91.88726 5.49658 2.61294 -92.32848 1028.91929
|
|
1585.0000 -98.05049 -92.09407 5.95642 2.63496 -92.06241 1066.26640
|
|
1590.0000 -97.84318 -92.86853 4.97465 2.66626 -91.68427 1055.21503
|
|
1595.0000 -98.32141 -92.64624 5.67517 2.55481 -93.03087 1027.39077
|
|
1600.0000 -98.44723 -92.64017 5.80706 2.52969 -93.33438 980.92462
|
|
1605.0000 -96.65938 -91.65516 5.00422 2.57513 -92.78537 1030.35947
|
|
1610.0000 -98.55917 -92.51261 6.04656 2.63201 -92.09807 1057.56731
|
|
1615.0000 -98.19995 -92.45319 5.74677 2.57257 -92.81626 1016.12729
|
|
1620.0000 -95.68752 -90.51325 5.17427 2.65307 -91.84356 1069.15702
|
|
1625.0000 -97.61548 -93.24196 4.37352 2.65745 -91.79069 1080.38416
|
|
1630.0000 -98.31310 -92.53847 5.77463 2.59866 -92.50101 1008.22578
|
|
1635.0000 -97.45513 -91.90001 5.55512 2.56335 -92.92765 975.75053
|
|
1640.0000 -99.05109 -94.61827 4.43282 2.56475 -92.91071 992.26620
|
|
1645.0000 -98.86495 -93.54926 5.31569 2.45863 -94.19295 914.28989
|
|
1650.0000 -97.14755 -91.61988 5.52767 2.56288 -92.93335 981.09273
|
|
1655.0000 -96.29106 -90.83109 5.45997 2.70345 -91.23487 1111.38954
|
|
1660.0000 -98.26640 -91.85775 6.40865 2.74985 -90.67426 1100.07977
|
|
1665.0000 -99.10096 -92.82672 6.27423 2.56358 -92.92483 1024.24530
|
|
1670.0000 -97.64089 -92.36137 5.27952 2.57950 -92.73256 1032.59350
|
|
1675.0000 -98.03079 -92.37024 5.66055 2.57425 -92.79599 1039.88071
|
|
1680.0000 -99.58597 -93.86721 5.71876 2.60635 -92.40812 1068.84937
|
|
1685.0000 -97.03350 -91.76521 5.26828 2.52448 -93.39733 986.62499
|
|
1690.0000 -95.82738 -91.26324 4.56414 2.70313 -91.23873 1107.48372
|
|
1695.0000 -96.56470 -91.25665 5.30804 2.63870 -92.01722 1033.98495
|
|
1700.0000 -96.55292 -91.57569 4.97723 2.65821 -91.78151 1068.82627
|
|
1705.0000 -98.39532 -92.05821 6.33711 2.59508 -92.54426 1035.08952
|
|
1710.0000 -97.94703 -91.92273 6.02430 2.59363 -92.56184 1075.63660
|
|
1715.0000 -98.78413 -92.92310 5.86103 2.55608 -93.01550 1005.91731
|
|
1720.0000 -97.64683 -93.10608 4.54075 2.56647 -92.88997 1016.79397
|
|
1725.0000 -99.22179 -93.95692 5.26487 2.54058 -93.20277 957.75318
|
|
1730.0000 -98.60063 -93.15759 5.44305 2.57839 -92.74590 981.77352
|
|
1735.0000 -98.55678 -93.51909 5.03769 2.51321 -93.53346 969.87438
|
|
1740.0000 -97.83851 -92.37601 5.46251 2.59393 -92.55818 1017.52381
|
|
1745.0000 -98.54178 -93.07998 5.46180 2.60802 -92.38786 1035.25746
|
|
1750.0000 -98.85886 -93.66324 5.19562 2.51623 -93.49704 941.76866
|
|
MELTING PROCESS: loop number 8 T-loop= 1147.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1147.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.46692 3.99130 1.58891
|
|
force_rgl> df(natom) -3.41084 -1.18131 2.19035
|
|
1755.0000 -96.24969 -89.67322 6.57647 2.65902 -91.77164 1086.33661
|
|
1760.0000 -94.25238 -88.85753 5.39486 2.84573 -89.51576 1210.83464
|
|
1765.0000 -95.38051 -88.67408 6.70644 2.89244 -88.95129 1280.13742
|
|
1770.0000 -96.92996 -91.17453 5.75543 2.76510 -90.48999 1134.50925
|
|
1775.0000 -98.03113 -91.96706 6.06407 2.69313 -91.35956 1085.58921
|
|
1780.0000 -96.63034 -90.78305 5.84729 2.70031 -91.27285 1090.17850
|
|
1785.0000 -97.17286 -91.62420 5.54865 2.67614 -91.56478 1060.58464
|
|
1790.0000 -97.69494 -91.40040 6.29454 2.70439 -91.22354 1068.59516
|
|
1795.0000 -97.32391 -90.96192 6.36198 2.79795 -90.09307 1151.48899
|
|
1800.0000 -96.24477 -89.94396 6.30081 2.77175 -90.40964 1181.32194
|
|
1805.0000 -96.76881 -91.09182 5.67699 2.82432 -89.77437 1192.06576
|
|
1810.0000 -96.18362 -90.05380 6.12982 2.73684 -90.83144 1087.75052
|
|
1815.0000 -95.24715 -89.71054 5.53661 2.77799 -90.33420 1155.98827
|
|
1820.0000 -97.57701 -91.35296 6.22405 2.68449 -91.46392 1092.82005
|
|
1825.0000 -98.04489 -93.74228 4.30261 2.63989 -92.00278 1075.15007
|
|
1830.0000 -100.13056 -93.18388 6.94667 2.55336 -93.04834 1018.44084
|
|
1835.0000 -97.95365 -91.67954 6.27412 2.66073 -91.75108 1098.31844
|
|
1840.0000 -97.76493 -91.01515 6.74978 2.67922 -91.52759 1071.71226
|
|
1845.0000 -97.42154 -88.67767 8.74387 2.81786 -89.85251 1235.06741
|
|
1850.0000 -95.97825 -88.67565 7.30260 2.92899 -88.50970 1347.32794
|
|
1855.0000 -95.92515 -90.95503 4.97012 2.87180 -89.20067 1274.48129
|
|
1860.0000 -96.36003 -89.86737 6.49266 2.75402 -90.62382 1158.12030
|
|
1865.0000 -96.94959 -89.58523 7.36436 2.77673 -90.34944 1196.11921
|
|
1870.0000 -97.48115 -89.85487 7.62627 2.79187 -90.16650 1171.45088
|
|
1875.0000 -97.52206 -91.67554 5.84652 2.79068 -90.18085 1171.42306
|
|
1880.0000 -96.58101 -91.20120 5.37981 2.74854 -90.69007 1117.81597
|
|
1885.0000 -98.02145 -91.30039 6.72106 2.63704 -92.03724 1016.65890
|
|
1890.0000 -98.49091 -93.29935 5.19156 2.53331 -93.29066 981.47565
|
|
1895.0000 -97.84435 -90.51827 7.32609 2.66763 -91.66772 1101.55514
|
|
1900.0000 -96.21635 -90.98078 5.23557 2.75783 -90.57781 1180.00232
|
|
1905.0000 -95.85339 -89.94841 5.90498 2.77312 -90.39311 1160.10207
|
|
1910.0000 -96.21118 -90.85235 5.35883 2.80853 -89.96515 1207.22687
|
|
1915.0000 -97.68238 -92.24065 5.44173 2.59527 -92.54199 1052.00739
|
|
1920.0000 -98.24914 -92.87780 5.37134 2.62499 -92.18293 1061.07318
|
|
1925.0000 -98.57077 -91.71573 6.85504 2.57867 -92.74250 961.45624
|
|
1930.0000 -97.79801 -91.94344 5.85457 2.68029 -91.51464 1132.86905
|
|
1935.0000 -96.50464 -89.98829 6.51635 2.69648 -91.31910 1124.28555
|
|
1940.0000 -97.92138 -91.15549 6.76589 2.75671 -90.59136 1135.09498
|
|
1945.0000 -97.40016 -90.17022 7.22994 2.79285 -90.15470 1160.75203
|
|
1950.0000 -97.68238 -91.48152 6.20086 2.70041 -91.27163 1155.41686
|
|
1955.0000 -97.07026 -90.96341 6.10685 2.72406 -90.98580 1154.13384
|
|
1960.0000 -97.87245 -92.39737 5.47507 2.67318 -91.60064 1068.30429
|
|
1965.0000 -96.61468 -91.32627 5.28841 2.66285 -91.72538 1077.93807
|
|
1970.0000 -97.02465 -91.25638 5.76827 2.74519 -90.73051 1107.57951
|
|
1975.0000 -97.24675 -92.24206 5.00469 2.67304 -91.60231 1072.42435
|
|
1980.0000 -97.97053 -91.86829 6.10224 2.64521 -91.93857 1021.67987
|
|
1985.0000 -98.03829 -92.18856 5.84973 2.66104 -91.74730 1054.38621
|
|
1990.0000 -97.52581 -90.72025 6.80556 2.66177 -91.73847 1068.76510
|
|
1995.0000 -95.85385 -90.05554 5.79831 2.75634 -90.59578 1143.95523
|
|
2000.0000 -98.32243 -92.56064 5.76179 2.68051 -91.51206 1065.39604
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 43.0896551 [s].
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|
main_MD> Deallocating global variables
|