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_99.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 = 99 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: 99 9900
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main_MD> Size of nv and nvoiz: 99 9900
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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 = 99
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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> 6.7969888131980308E-002 -2.8652202357343420E-002 7.2817271718690291E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28810002117187522 0.32252596856538540 0.30145524580816185 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8688908061180978E-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) 0.29916 -1.85592 0.29242
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force_rgl> df(natom) 3.96402 5.11605 -0.55552
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preparo> THERMALIZATION PROCESS AT 303.03152010144538
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -252.44143467769442 3.5737710205406858 -256.01520569823509 3.8849686977447022E-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= 403.00000000000000
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main_MD> interactions number 1 at Temperature= 403.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.13799 0.77401 1.73309
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force_rgl> df(natom) 2.62502 3.85094 3.32023
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5.0000 -256.46199 -251.79809 4.66389 1.88379 -251.73606 329.05505
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10.0000 -254.96204 -249.33485 5.62719 1.93809 -250.57404 368.11496
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15.0000 -254.55044 -249.32506 5.22537 1.99201 -249.42009 408.60412
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20.0000 -253.88399 -248.72412 5.15987 2.03872 -248.42040 443.24845
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25.0000 -254.75082 -249.75627 4.99456 1.99570 -249.34106 411.04454
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30.0000 -255.06751 -249.53956 5.52794 1.95309 -250.25304 399.94292
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35.0000 -255.33982 -249.56643 5.77338 1.99658 -249.32218 430.32638
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40.0000 -255.28347 -249.92969 5.35378 1.94397 -250.44815 385.16918
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45.0000 -255.12610 -249.65197 5.47412 1.96563 -249.98454 408.32664
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50.0000 -255.02696 -250.05843 4.96853 1.96973 -249.89680 413.08688
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55.0000 -254.74241 -249.72785 5.01456 1.96581 -249.98080 408.56261
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60.0000 -255.20097 -250.67883 4.52214 1.94519 -250.42194 395.40191
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65.0000 -254.82600 -249.47579 5.35020 1.96137 -250.07574 404.11840
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70.0000 -255.35555 -249.97530 5.38025 1.98043 -249.66778 419.42450
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75.0000 -255.53370 -250.56988 4.96381 1.96319 -250.03677 407.98351
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80.0000 -255.32685 -250.62346 4.70339 1.93638 -250.61053 390.50686
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85.0000 -255.97215 -251.15246 4.81969 1.93761 -250.58413 387.19079
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90.0000 -255.13852 -250.23649 4.90203 1.94009 -250.53117 392.29446
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95.0000 -255.85220 -250.36163 5.49057 1.96600 -249.97662 409.04144
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100.0000 -256.00039 -251.39964 4.60075 1.93035 -250.73967 382.89202
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105.0000 -255.86209 -250.75827 5.10382 1.90204 -251.34534 363.51887
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110.0000 -255.47948 -250.22187 5.25761 1.95614 -250.18778 400.92614
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115.0000 -255.69010 -249.83847 5.85163 1.96067 -250.09076 403.69446
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120.0000 -256.20790 -250.80719 5.40071 1.92055 -250.94926 376.64448
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125.0000 -255.53970 -250.69751 4.84219 1.90424 -251.29846 362.67605
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130.0000 -255.47407 -250.36414 5.10993 1.93965 -250.54061 386.54966
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135.0000 -254.64595 -249.83449 4.81145 1.98411 -249.58910 425.46550
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140.0000 -255.22665 -249.58952 5.63713 1.97888 -249.70109 420.18567
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145.0000 -255.09687 -249.88156 5.21532 1.97567 -249.76977 416.42419
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150.0000 -255.51091 -250.91662 4.59429 1.94458 -250.43512 391.55546
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155.0000 -254.71844 -250.59074 4.12771 1.92744 -250.80191 378.74587
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160.0000 -255.23647 -250.11875 5.11771 1.94038 -250.52498 390.37048
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165.0000 -255.10065 -249.37324 5.72742 1.97415 -249.80228 416.37920
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170.0000 -254.86456 -248.99735 5.86721 2.00301 -249.18466 433.21962
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175.0000 -255.20014 -250.21599 4.98414 1.97452 -249.79441 414.45199
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180.0000 -255.17438 -250.07839 5.09598 1.94118 -250.50785 387.86972
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185.0000 -255.47310 -249.51959 5.95351 1.96951 -249.90164 414.34575
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190.0000 -254.72565 -249.10616 5.61950 1.96467 -250.00509 405.63545
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195.0000 -255.34933 -249.90928 5.44005 1.97384 -249.80890 408.65756
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200.0000 -255.27479 -249.65947 5.61532 1.98740 -249.51862 424.85616
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205.0000 -255.20804 -250.15585 5.05218 1.97909 -249.69645 420.00325
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210.0000 -255.53527 -249.39642 6.13885 1.97288 -249.82953 414.18762
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215.0000 -253.99093 -248.58076 5.41018 2.01911 -248.84011 447.37200
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220.0000 -254.69364 -248.81239 5.88125 2.03488 -248.50264 445.41812
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225.0000 -254.34041 -249.08932 5.25109 2.01085 -249.01692 432.18953
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230.0000 -256.21179 -250.72465 5.48714 1.96756 -249.94323 414.70715
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235.0000 -255.00149 -249.29898 5.70251 1.96383 -250.02303 410.34649
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240.0000 -254.52487 -249.79702 4.72784 2.00075 -249.23310 431.05805
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245.0000 -255.25024 -251.04801 4.20223 1.93254 -250.69267 385.55861
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250.0000 -255.05672 -250.08368 4.97304 1.94681 -250.38723 394.67443
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MELTING PROCESS: loop number 2 T-loop= 503.00000000000000
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main_MD> interactions number 2 at Temperature= 503.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.06692 0.91957 -0.31561
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force_rgl> df(natom) 0.65661 -2.60622 -1.87186
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255.0000 -254.98349 -248.27827 6.70521 2.01282 -248.97480 452.40611
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260.0000 -252.93067 -246.12764 6.80303 2.10451 -247.01257 528.42523
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265.0000 -253.47716 -246.81424 6.66291 2.14671 -246.10945 544.35018
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270.0000 -253.01290 -245.68820 7.32470 2.12447 -246.58525 523.91920
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275.0000 -253.52212 -245.99666 7.52547 2.17431 -245.51865 560.93277
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280.0000 -254.10161 -247.26032 6.84129 2.12591 -246.55459 558.46579
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285.0000 -253.43330 -246.85237 6.58092 2.10599 -246.98075 534.07723
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290.0000 -254.52949 -247.63805 6.89144 2.08264 -247.48050 524.14051
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295.0000 -253.04900 -246.77321 6.27580 2.10677 -246.96413 545.84317
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300.0000 -254.59864 -247.99911 6.59953 2.07967 -247.54415 525.29887
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305.0000 -254.59071 -248.66969 5.92102 2.07720 -247.59694 522.37939
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310.0000 -255.41360 -249.44673 5.96688 2.03398 -248.52186 488.15833
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315.0000 -255.05744 -248.91177 6.14567 1.99410 -249.37527 461.30088
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320.0000 -254.97405 -249.00016 5.97389 2.02609 -248.69065 484.22233
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325.0000 -255.78800 -250.42332 5.36468 2.01254 -248.98069 476.35755
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330.0000 -254.92473 -248.91615 6.00858 2.00103 -249.22695 464.49064
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335.0000 -254.66713 -248.12496 6.54217 2.02486 -248.71696 483.55398
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340.0000 -254.78288 -248.71341 6.06947 2.02758 -248.65891 487.03827
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345.0000 -255.09584 -249.70356 5.39229 2.01717 -248.88152 480.09603
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350.0000 -255.07646 -248.12667 6.94978 2.02673 -248.67703 485.05916
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355.0000 -254.65036 -247.93984 6.71052 2.04409 -248.30556 497.73424
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360.0000 -254.82659 -248.24288 6.58372 2.06570 -247.84312 516.83073
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365.0000 -254.61947 -247.97482 6.64465 2.02629 -248.68641 481.93043
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370.0000 -254.64513 -249.01545 5.62968 2.02869 -248.63503 488.78676
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375.0000 -255.25162 -249.48366 5.76796 2.02890 -248.63059 487.63868
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380.0000 -255.11386 -248.97517 6.13869 2.02705 -248.67019 488.26582
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385.0000 -254.52297 -248.36973 6.15324 2.02580 -248.69695 485.73865
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390.0000 -254.58348 -247.52630 7.05719 2.04902 -248.20006 501.04528
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395.0000 -254.83615 -248.08021 6.75594 2.06268 -247.90768 511.73150
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400.0000 -254.12417 -246.64164 7.48253 2.05672 -248.03530 511.28015
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405.0000 -255.22866 -249.10261 6.12606 2.06042 -247.95606 509.07246
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410.0000 -254.77988 -248.14702 6.63286 2.03395 -248.52249 489.11614
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415.0000 -255.38472 -248.92817 6.45655 2.05047 -248.16888 500.84385
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420.0000 -255.52025 -249.52868 5.99157 1.99090 -249.44381 462.30081
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425.0000 -254.21607 -247.60277 6.61330 2.05123 -248.15260 500.80989
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430.0000 -254.23348 -247.06204 7.17145 2.10394 -247.02457 532.93506
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435.0000 -254.75316 -248.25165 6.50152 2.07723 -247.59620 526.34178
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440.0000 -254.60290 -247.82192 6.78098 2.06392 -247.88111 513.70225
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445.0000 -254.52865 -248.46592 6.06273 2.04864 -248.20804 501.84115
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450.0000 -254.22697 -247.75447 6.47250 2.04920 -248.19620 499.23973
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455.0000 -254.73709 -248.83399 5.90310 2.03087 -248.58838 487.40006
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460.0000 -254.49796 -248.75142 5.74653 2.06959 -247.75984 516.21294
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465.0000 -255.04091 -247.64965 7.39126 2.03903 -248.41385 496.29034
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470.0000 -254.28592 -247.68709 6.59883 2.06036 -247.95738 505.34691
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475.0000 -254.62589 -248.21191 6.41398 2.07993 -247.53848 516.95293
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480.0000 -253.91014 -247.71074 6.19940 2.08021 -247.53261 515.33276
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485.0000 -255.44616 -249.40781 6.03835 2.02642 -248.68374 488.56316
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490.0000 -254.35081 -248.85096 5.49986 2.01530 -248.92161 475.36261
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495.0000 -253.61220 -247.39817 6.21403 2.04870 -248.20674 501.21656
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500.0000 -254.04708 -247.51712 6.52995 2.08364 -247.45913 529.61667
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MELTING PROCESS: loop number 3 T-loop= 603.00000000000000
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main_MD> interactions number 3 at Temperature= 603.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.59641 -3.68120 4.70816
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force_rgl> df(natom) 0.33652 -0.97627 -1.26874
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505.0000 -252.24161 -246.08463 6.15698 2.13845 -246.28612 565.67683
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510.0000 -252.14897 -245.21220 6.93678 2.18535 -245.28237 585.78802
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515.0000 -252.56138 -245.77897 6.78241 2.18551 -245.27903 593.29385
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520.0000 -252.38549 -244.88874 7.49675 2.19569 -245.06114 603.02264
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525.0000 -252.27650 -243.88943 8.38708 2.24385 -244.03060 629.76594
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530.0000 -253.79507 -245.38524 8.40984 2.18844 -245.21627 596.90789
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535.0000 -253.97827 -247.23844 6.73982 2.11148 -246.86334 546.01668
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540.0000 -253.12247 -245.74021 7.38226 2.13148 -246.43539 560.05034
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545.0000 -252.96001 -244.72135 8.23866 2.17616 -245.47907 591.98983
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550.0000 -252.36259 -243.91739 8.44520 2.23704 -244.17633 626.84141
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555.0000 -252.59789 -244.47208 8.12581 2.21586 -244.62943 612.66976
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560.0000 -250.95245 -243.65178 7.30067 2.23793 -244.15714 590.78267
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565.0000 -253.05801 -246.15357 6.90444 2.23891 -244.13626 605.42414
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570.0000 -252.24675 -244.93241 7.31433 2.16788 -245.65629 567.42059
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575.0000 -250.84212 -241.82129 9.02083 2.27523 -243.35907 631.37021
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580.0000 -249.04277 -241.10617 7.93660 2.36072 -241.52944 664.20640
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585.0000 -249.40939 -242.18837 7.22102 2.37043 -241.32158 629.07520
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590.0000 -250.63543 -244.05141 6.58402 2.26615 -243.55327 559.31303
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595.0000 -250.52301 -241.98535 8.53766 2.26648 -243.54618 575.71301
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600.0000 -249.84434 -241.28413 8.56020 2.32575 -242.27785 603.09625
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605.0000 -248.54758 -240.31809 8.22949 2.37679 -241.18547 638.01417
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610.0000 -249.61387 -242.60939 7.00448 2.37451 -241.23446 608.78089
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615.0000 -250.25688 -243.27046 6.98642 2.29120 -243.01729 586.30493
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620.0000 -249.06711 -242.55771 6.50940 2.31829 -242.43753 586.71916
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625.0000 -248.52682 -241.24884 7.27798 2.35859 -241.57510 598.72436
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630.0000 -249.15238 -241.25022 7.90216 2.34675 -241.82842 600.69472
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635.0000 -249.02263 -240.73819 8.28444 2.39485 -240.79902 648.02037
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640.0000 -249.96234 -241.53405 8.42828 2.36201 -241.50194 639.58912
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645.0000 -249.08974 -239.66967 9.42007 2.37345 -241.25703 628.57360
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650.0000 -247.60847 -239.77464 7.83384 2.41870 -240.28873 633.00769
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655.0000 -250.07603 -242.19913 7.87690 2.39000 -240.90294 638.62307
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660.0000 -250.52037 -242.71504 7.80533 2.33610 -242.05642 594.40885
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665.0000 -250.22386 -241.50387 8.72000 2.31712 -242.46256 586.18973
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670.0000 -248.77536 -241.48213 7.29323 2.36081 -241.52747 603.14341
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675.0000 -249.31263 -240.50639 8.80624 2.40390 -240.60535 638.52478
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680.0000 -248.71099 -241.48847 7.22252 2.33683 -242.04063 580.48796
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685.0000 -249.64793 -241.88300 7.76493 2.37211 -241.28569 611.15490
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690.0000 -249.41967 -241.92562 7.49404 2.34879 -241.78479 595.73895
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695.0000 -250.34429 -241.63903 8.70526 2.35453 -241.66203 625.80954
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700.0000 -249.84142 -241.45087 8.39055 2.38055 -241.10514 639.45245
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705.0000 -249.64921 -242.87938 6.76983 2.32685 -242.25434 591.28424
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710.0000 -249.10507 -241.52441 7.58066 2.30726 -242.67354 580.81922
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715.0000 -247.93351 -240.36598 7.56752 2.40922 -240.49155 635.03638
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720.0000 -248.33799 -240.01219 8.32580 2.46533 -239.29080 682.93358
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725.0000 -248.61542 -241.18129 7.43413 2.40662 -240.54726 634.88043
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730.0000 -248.93198 -241.62178 7.31020 2.36422 -241.45462 586.30468
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735.0000 -249.00652 -240.85445 8.15207 2.38285 -241.05590 618.81515
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740.0000 -249.76069 -242.00622 7.75446 2.37310 -241.26460 614.84320
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745.0000 -250.12843 -243.02439 7.10403 2.29441 -242.94851 572.01479
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750.0000 -250.08903 -242.20762 7.88140 2.27544 -243.35449 552.67662
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MELTING PROCESS: loop number 4 T-loop= 703.00000000000000
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main_MD> interactions number 4 at Temperature= 703.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.67240 0.66039 -0.64960
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force_rgl> df(natom) -3.64287 -2.68829 1.34871
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755.0000 -248.89039 -240.06305 8.82734 2.41132 -240.44668 641.27626
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760.0000 -247.00057 -237.90169 9.09888 2.45910 -239.42418 662.30733
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765.0000 -248.85520 -238.66143 10.19377 2.54105 -237.67026 721.15788
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770.0000 -247.86694 -239.24829 8.61865 2.48598 -238.84892 683.01045
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775.0000 -247.25426 -239.98192 7.27234 2.42305 -240.19566 644.43158
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780.0000 -247.11304 -237.63921 9.47383 2.47771 -239.02582 669.68200
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785.0000 -248.12632 -239.33314 8.79318 2.48424 -238.88604 698.48936
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790.0000 -247.23809 -238.51451 8.72357 2.49641 -238.62573 713.11148
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795.0000 -247.95601 -237.21770 10.73831 2.57224 -237.00286 731.94725
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800.0000 -246.04576 -235.91510 10.13065 2.57092 -237.03108 718.88903
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805.0000 -245.65961 -235.89544 9.76416 2.61099 -236.17366 744.08944
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810.0000 -245.05928 -235.92221 9.13707 2.61221 -236.14739 738.22648
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815.0000 -247.05741 -236.99812 10.05928 2.57855 -236.86783 716.18020
|
|
820.0000 -247.61507 -238.95528 8.65979 2.50525 -238.43655 683.67392
|
|
825.0000 -244.48308 -235.27809 9.20499 2.58476 -236.73486 740.13382
|
|
830.0000 -247.68656 -238.49754 9.18902 2.57641 -236.91360 749.71061
|
|
835.0000 -247.74346 -239.30035 8.44311 2.47292 -239.12824 695.59853
|
|
840.0000 -249.18262 -240.44637 8.73625 2.49088 -238.74391 698.73192
|
|
845.0000 -248.68560 -241.69165 6.99395 2.39432 -240.81036 658.47579
|
|
850.0000 -249.67671 -241.14772 8.52899 2.33517 -242.07633 619.31047
|
|
855.0000 -246.67620 -238.55684 8.11937 2.41428 -240.38332 648.86650
|
|
860.0000 -246.40373 -236.52451 9.87922 2.55516 -237.36835 743.54678
|
|
865.0000 -245.72082 -236.69075 9.03007 2.59903 -236.42941 743.39539
|
|
870.0000 -247.40770 -238.93927 8.46843 2.48219 -238.92993 667.99815
|
|
875.0000 -245.91413 -236.98270 8.93143 2.55234 -237.42865 714.46729
|
|
880.0000 -247.48185 -236.92210 10.55975 2.57467 -236.95082 732.95486
|
|
885.0000 -247.33083 -238.29224 9.03859 2.52983 -237.91048 707.71402
|
|
890.0000 -247.86722 -238.55361 9.31361 2.54530 -237.57947 714.92648
|
|
895.0000 -247.19671 -237.62078 9.57592 2.52007 -238.11931 712.90087
|
|
900.0000 -246.61740 -237.52425 9.09315 2.56064 -237.25115 731.14700
|
|
905.0000 -247.58946 -238.12649 9.46296 2.50194 -238.50739 690.20099
|
|
910.0000 -249.08320 -239.31158 9.77163 2.50651 -238.40956 717.80017
|
|
915.0000 -248.75305 -240.81142 7.94163 2.44379 -239.75179 676.28877
|
|
920.0000 -245.93103 -238.60698 7.32406 2.46552 -239.28674 664.16357
|
|
925.0000 -246.61118 -238.33326 8.27792 2.54374 -237.61268 708.75727
|
|
930.0000 -248.01798 -238.39878 9.61920 2.53448 -237.81086 723.01735
|
|
935.0000 -247.79946 -237.60928 10.19017 2.52604 -237.99150 732.04644
|
|
940.0000 -246.96225 -237.48202 9.48023 2.52711 -237.96858 724.41568
|
|
945.0000 -246.88858 -238.38257 8.50601 2.52599 -237.99251 688.85214
|
|
950.0000 -246.58329 -238.45815 8.12514 2.49645 -238.62484 683.48803
|
|
955.0000 -246.71315 -237.90233 8.81082 2.52334 -238.04922 696.06447
|
|
960.0000 -247.24870 -238.01135 9.23736 2.55006 -237.47760 723.54667
|
|
965.0000 -247.91771 -239.47939 8.43832 2.49162 -238.72810 690.86850
|
|
970.0000 -247.33319 -239.10999 8.22320 2.47334 -239.11933 704.38021
|
|
975.0000 -247.88660 -239.49115 8.39545 2.44709 -239.68102 659.02570
|
|
980.0000 -247.67646 -239.09811 8.57835 2.46265 -239.34821 685.29288
|
|
985.0000 -248.07488 -238.07638 9.99850 2.50374 -238.46879 705.46770
|
|
990.0000 -245.31851 -236.18680 9.13171 2.60410 -236.32095 765.19227
|
|
995.0000 -244.95738 -235.94925 9.00813 2.67357 -234.83439 785.33457
|
|
1000.0000 -245.98107 -236.62338 9.35769 2.58685 -236.69022 752.06290
|
|
MELTING PROCESS: loop number 5 T-loop= 803.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 803.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 8.37908 2.64002 4.30002
|
|
force_rgl> df(natom) -1.33051 -0.35171 3.88888
|
|
1005.0000 -245.54719 -235.37661 10.17057 2.62305 -235.91538 722.97595
|
|
1010.0000 -245.62053 -235.60403 10.01651 2.61744 -236.03544 762.11175
|
|
1015.0000 -246.42336 -237.32374 9.09962 2.56432 -237.17223 726.07858
|
|
1020.0000 -245.80391 -235.00564 10.79827 2.59250 -236.56916 747.56313
|
|
1025.0000 -242.48831 -231.16249 11.32582 2.83516 -231.37630 880.34189
|
|
1030.0000 -244.72409 -233.98118 10.74292 2.74575 -233.28959 837.14222
|
|
1035.0000 -244.72110 -234.14484 10.57626 2.68244 -234.64452 804.51984
|
|
1040.0000 -243.06752 -233.25309 9.81443 2.73072 -233.61139 820.27210
|
|
1045.0000 -243.81967 -232.12561 11.69405 2.74964 -233.20640 850.63456
|
|
1050.0000 -244.59062 -235.01372 9.57690 2.69956 -234.27807 811.28596
|
|
1055.0000 -245.13375 -233.90557 11.22818 2.72291 -233.77851 817.75120
|
|
1060.0000 -245.69779 -234.58280 11.11499 2.66662 -234.98303 812.27207
|
|
1065.0000 -245.90887 -236.32558 9.58329 2.65937 -235.13818 813.75875
|
|
1070.0000 -246.18316 -235.51378 10.66937 2.60898 -236.21664 761.53125
|
|
1075.0000 -245.30994 -233.36992 11.94002 2.67310 -234.84448 792.56172
|
|
1080.0000 -243.91176 -233.72929 10.18247 2.69325 -234.41315 830.98009
|
|
1085.0000 -243.85006 -233.98479 9.86527 2.72399 -233.75521 800.10604
|
|
1090.0000 -244.80212 -234.17193 10.63018 2.71897 -233.86264 821.92489
|
|
1095.0000 -245.91550 -234.71529 11.20020 2.68284 -234.63591 804.18060
|
|
1100.0000 -241.76905 -232.75430 9.01474 2.75168 -233.16263 835.96859
|
|
1105.0000 -244.14394 -233.59657 10.54737 2.74546 -233.29585 847.69063
|
|
1110.0000 -244.31230 -234.37009 9.94221 2.73548 -233.50936 812.62709
|
|
1115.0000 -244.22730 -234.16110 10.06620 2.66456 -235.02714 768.40154
|
|
1120.0000 -245.16140 -235.53216 9.62924 2.69682 -234.33673 801.66228
|
|
1125.0000 -244.88051 -235.51209 9.36842 2.63842 -235.58657 772.42536
|
|
1130.0000 -245.36395 -234.03121 11.33274 2.66652 -234.98515 802.06125
|
|
1135.0000 -243.05573 -232.27320 10.78253 2.73006 -233.62545 824.50560
|
|
1140.0000 -244.73670 -234.75320 9.98350 2.72074 -233.82496 811.98831
|
|
1145.0000 -246.76427 -235.18599 11.57829 2.63536 -235.65214 776.80264
|
|
1150.0000 -243.17705 -234.54172 8.63533 2.68737 -234.53893 806.73695
|
|
1155.0000 -243.39457 -234.75323 8.64134 2.68854 -234.51391 776.17243
|
|
1160.0000 -243.85399 -234.62337 9.23063 2.71179 -234.01636 799.56906
|
|
1165.0000 -244.11683 -234.01882 10.09801 2.73130 -233.59887 817.56386
|
|
1170.0000 -243.96522 -234.02680 9.93842 2.70262 -234.21257 786.01981
|
|
1175.0000 -243.00763 -232.50897 10.49866 2.78322 -232.48767 842.35132
|
|
1180.0000 -242.80437 -232.65806 10.14632 2.77436 -232.67737 833.72395
|
|
1185.0000 -245.62732 -234.55202 11.07530 2.73862 -233.44216 823.36825
|
|
1190.0000 -244.85992 -233.53032 11.32960 2.74420 -233.32273 847.73269
|
|
1195.0000 -245.40069 -234.98239 10.41830 2.71589 -233.92859 845.54680
|
|
1200.0000 -245.03838 -235.08370 9.95468 2.67048 -234.90038 787.44699
|
|
1205.0000 -245.88498 -236.05496 9.83002 2.65959 -235.13345 774.85516
|
|
1210.0000 -244.31140 -234.73007 9.58133 2.69556 -234.36373 782.72681
|
|
1215.0000 -245.84108 -234.32940 11.51169 2.68221 -234.64934 792.46979
|
|
1220.0000 -244.22920 -232.54859 11.68061 2.66927 -234.92641 791.96415
|
|
1225.0000 -245.14138 -234.62800 10.51338 2.76309 -232.91849 837.11160
|
|
1230.0000 -244.75456 -235.51854 9.23602 2.68395 -234.61224 773.29726
|
|
1235.0000 -243.66894 -233.68618 9.98276 2.66626 -234.99086 781.72371
|
|
1240.0000 -245.32598 -233.80209 11.52388 2.74978 -233.20347 814.34299
|
|
1245.0000 -244.11405 -233.56795 10.54609 2.69334 -234.41122 822.62145
|
|
1250.0000 -246.94236 -236.67412 10.26825 2.70877 -234.08098 830.78390
|
|
MELTING PROCESS: loop number 6 T-loop= 903.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 903.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.31503 -0.05137 1.65399
|
|
force_rgl> df(natom) -0.07214 -0.18142 -1.64901
|
|
1255.0000 -244.70223 -233.88731 10.81492 2.68640 -234.55980 804.40024
|
|
1260.0000 -242.62785 -231.63501 10.99284 2.78050 -232.54591 864.15199
|
|
1265.0000 -244.19024 -231.48583 12.70440 2.86367 -230.76614 897.84690
|
|
1270.0000 -242.29907 -230.88846 11.41061 2.84357 -231.19618 883.93936
|
|
1275.0000 -243.19239 -232.72367 10.46873 2.78670 -232.41333 856.35923
|
|
1280.0000 -242.76725 -229.88017 12.88708 2.81145 -231.88367 870.98560
|
|
1285.0000 -243.60860 -232.79298 10.81561 2.80116 -232.10377 893.52895
|
|
1290.0000 -241.54717 -230.93899 10.60817 2.78629 -232.42206 852.75495
|
|
1295.0000 -245.58984 -232.48971 13.10013 2.86523 -230.73277 908.81426
|
|
1300.0000 -244.54381 -231.91864 12.62517 2.77263 -232.71445 880.46660
|
|
1305.0000 -239.95960 -228.06166 11.89794 2.87761 -230.46787 944.54537
|
|
1310.0000 -240.78249 -229.36384 11.41864 2.95554 -228.80003 935.15539
|
|
1315.0000 -241.84215 -229.61253 12.22962 2.95146 -228.88733 957.28885
|
|
1320.0000 -241.77004 -230.35762 11.41242 2.89932 -230.00310 895.43089
|
|
1325.0000 -241.87783 -230.82217 11.05567 2.87399 -230.54531 884.20168
|
|
1330.0000 -241.37521 -228.85311 12.52211 2.84516 -231.16232 885.41935
|
|
1335.0000 -241.64818 -229.35243 12.29575 2.90215 -229.94262 937.82656
|
|
1340.0000 -242.27023 -229.72542 12.54481 2.93507 -229.23814 963.22552
|
|
1345.0000 -242.43587 -230.79003 11.64584 2.84256 -231.21776 910.51855
|
|
1350.0000 -243.34645 -232.19846 11.14799 2.78012 -232.55404 852.21623
|
|
1355.0000 -243.40244 -232.92678 10.47566 2.79126 -232.31579 852.69601
|
|
1360.0000 -242.10623 -231.32240 10.78383 2.77586 -232.64522 839.12346
|
|
1365.0000 -241.30318 -230.67826 10.62492 2.78608 -232.42645 875.61341
|
|
1370.0000 -243.14934 -232.73878 10.41056 2.86381 -230.76316 924.89242
|
|
1375.0000 -242.69655 -232.57582 10.12073 2.78884 -232.36745 874.13847
|
|
1380.0000 -242.89472 -230.61561 12.27911 2.80352 -232.05336 862.35097
|
|
1385.0000 -243.21966 -232.00499 11.21468 2.88264 -230.36014 904.42533
|
|
1390.0000 -242.91742 -232.45332 10.46410 2.78505 -232.44869 852.10521
|
|
1395.0000 -241.56381 -230.05189 11.51192 2.84455 -231.17537 860.31270
|
|
1400.0000 -242.75094 -228.95200 13.79894 2.93809 -229.17343 943.78880
|
|
1405.0000 -241.17658 -228.88611 12.29047 2.94608 -229.00245 951.18746
|
|
1410.0000 -242.46582 -230.54785 11.91797 2.90729 -229.83256 929.26504
|
|
1415.0000 -244.77340 -233.38303 11.39036 2.79778 -232.17617 881.74851
|
|
1420.0000 -241.53833 -231.92899 9.60934 2.81399 -231.82917 874.31468
|
|
1425.0000 -243.23595 -232.79937 10.43658 2.80065 -232.11472 838.73403
|
|
1430.0000 -243.09891 -232.77846 10.32044 2.76319 -232.91652 851.64782
|
|
1435.0000 -242.05821 -230.15329 11.90491 2.85944 -230.85669 889.40875
|
|
1440.0000 -239.93957 -228.84062 11.09895 2.91771 -229.60969 946.78660
|
|
1445.0000 -240.39926 -228.94364 11.45561 2.94613 -229.00137 943.98706
|
|
1450.0000 -243.15539 -231.15978 11.99561 2.83921 -231.28952 887.25045
|
|
1455.0000 -243.63891 -231.75783 11.88108 2.89995 -229.98971 919.90977
|
|
1460.0000 -241.03971 -230.63236 10.40734 2.82594 -231.57343 900.69803
|
|
1465.0000 -242.45662 -229.78659 12.67003 2.84397 -231.18775 894.48163
|
|
1470.0000 -242.23505 -228.60275 13.63230 2.94796 -228.96228 946.55111
|
|
1475.0000 -243.07833 -230.70082 12.37751 2.87118 -230.60547 918.39128
|
|
1480.0000 -241.01268 -228.95721 12.05547 2.94572 -229.01016 923.28359
|
|
1485.0000 -241.59272 -228.47240 13.12032 2.96037 -228.69660 983.07356
|
|
1490.0000 -239.98601 -228.80214 11.18386 2.97604 -228.36140 966.61660
|
|
1495.0000 -241.12470 -230.23215 10.89256 2.89012 -230.19997 917.94165
|
|
1500.0000 -243.51052 -232.62834 10.88218 2.82005 -231.69949 872.62947
|
|
MELTING PROCESS: loop number 7 T-loop= 1003.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1003.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.00797 -1.26831 -0.21346
|
|
force_rgl> df(natom) -4.42587 0.46520 0.35037
|
|
1505.0000 -242.97801 -228.90628 14.07174 2.84062 -231.25930 883.48309
|
|
1510.0000 -241.28567 -227.59134 13.69433 2.98427 -228.18511 983.34050
|
|
1515.0000 -238.77050 -226.37801 12.39249 3.03603 -227.07745 985.34186
|
|
1520.0000 -240.80149 -228.10776 12.69373 3.00340 -227.77582 970.73991
|
|
1525.0000 -238.09507 -224.59801 13.49706 3.06156 -226.53114 1035.48769
|
|
1530.0000 -240.15898 -227.35647 12.80250 3.12723 -225.12588 1082.49956
|
|
1535.0000 -238.87468 -226.24447 12.63021 3.10817 -225.53375 1030.98807
|
|
1540.0000 -239.26878 -226.02020 13.24858 3.07287 -226.28919 1007.64207
|
|
1545.0000 -239.90667 -225.73754 14.16913 3.06765 -226.40093 1049.09863
|
|
1550.0000 -240.53968 -225.93946 14.60022 3.10119 -225.68306 1057.37832
|
|
1555.0000 -241.14341 -227.92047 13.22294 3.05761 -226.61576 1019.71286
|
|
1560.0000 -240.06784 -227.62228 12.44556 2.92072 -229.54516 950.97003
|
|
1565.0000 -240.34825 -230.31382 10.03442 2.92895 -229.36910 929.16116
|
|
1570.0000 -240.75631 -228.30806 12.44825 2.98479 -228.17412 1002.74372
|
|
1575.0000 -237.78286 -222.50724 15.27562 3.15560 -224.51867 1095.15797
|
|
1580.0000 -239.67646 -226.09498 13.58148 3.12769 -225.11589 1086.49343
|
|
1585.0000 -240.97711 -229.41929 11.55782 2.97971 -228.28288 1012.54957
|
|
1590.0000 -242.35259 -229.13427 13.21832 2.93358 -229.26998 949.25706
|
|
1595.0000 -240.34405 -227.34273 13.00131 3.00577 -227.72498 1003.20265
|
|
1600.0000 -240.65791 -226.58536 14.07255 3.05531 -226.66484 1016.25285
|
|
1605.0000 -241.10533 -228.31253 12.79280 3.00241 -227.79691 1013.54307
|
|
1610.0000 -241.83794 -230.71439 11.12355 2.95882 -228.72988 960.01954
|
|
1615.0000 -239.47840 -226.59125 12.88715 2.99201 -228.01965 1007.18897
|
|
1620.0000 -241.32536 -229.01473 12.31063 3.02696 -227.27158 1015.11946
|
|
1625.0000 -237.26523 -223.69032 13.57491 3.06662 -226.42296 1014.76862
|
|
1630.0000 -238.28195 -225.23554 13.04641 3.10987 -225.49726 1038.37326
|
|
1635.0000 -238.09108 -226.09874 11.99234 3.08540 -226.02092 1023.38677
|
|
1640.0000 -239.08220 -226.37055 12.71165 3.05813 -226.60466 1013.81618
|
|
1645.0000 -239.65683 -226.54410 13.11273 3.06559 -226.44501 1020.06512
|
|
1650.0000 -239.39110 -225.96801 13.42309 3.11017 -225.49092 1059.39504
|
|
1655.0000 -238.20981 -223.05501 15.15480 3.13602 -224.93758 1046.09313
|
|
1660.0000 -235.64527 -223.14999 12.49528 3.24182 -222.67359 1104.32615
|
|
1665.0000 -237.84483 -224.33933 13.50550 3.15721 -224.48429 1076.09824
|
|
1670.0000 -235.65925 -222.27745 13.38180 3.22595 -223.01318 1122.51004
|
|
1675.0000 -239.26502 -227.18082 12.08420 3.12928 -225.08200 1066.51473
|
|
1680.0000 -239.16261 -225.34890 13.81371 3.08459 -226.03832 1006.19053
|
|
1685.0000 -240.47786 -227.67740 12.80046 3.04361 -226.91520 1028.47682
|
|
1690.0000 -240.63351 -227.91857 12.71494 3.03270 -227.14874 980.03700
|
|
1695.0000 -237.62314 -225.98567 11.63746 3.06518 -226.45365 1000.58218
|
|
1700.0000 -237.97803 -226.51859 11.45943 3.02720 -227.26645 1000.63396
|
|
1705.0000 -241.05796 -229.23658 11.82138 3.01390 -227.55119 985.74523
|
|
1710.0000 -241.44953 -229.05072 12.39882 2.90956 -229.78394 929.36911
|
|
1715.0000 -240.97569 -227.87734 13.09835 2.96868 -228.51876 972.41320
|
|
1720.0000 -238.89846 -226.82137 12.07709 2.97201 -228.44767 959.11935
|
|
1725.0000 -240.97853 -227.73168 13.24684 3.04261 -226.93675 999.35447
|
|
1730.0000 -240.99187 -228.10870 12.88317 2.95446 -228.82313 942.70540
|
|
1735.0000 -238.41748 -223.54026 14.87722 3.09123 -225.89630 1049.17261
|
|
1740.0000 -239.74022 -228.36171 11.37852 3.11747 -225.33467 1072.18086
|
|
1745.0000 -239.69400 -227.19595 12.49805 2.96627 -228.57040 972.94030
|
|
1750.0000 -239.97799 -225.27976 14.69823 3.06317 -226.49662 1023.67700
|
|
MELTING PROCESS: loop number 8 T-loop= 1103.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1103.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.45352 -1.59521 0.24477
|
|
force_rgl> df(natom) -2.31592 1.42745 -0.57568
|
|
1755.0000 -238.00621 -223.80993 14.19628 3.17752 -224.04961 1092.94057
|
|
1760.0000 -237.27486 -223.57904 13.69582 3.19887 -223.59262 1104.16219
|
|
1765.0000 -235.98638 -220.36284 15.62354 3.24448 -222.61648 1146.21752
|
|
1770.0000 -237.23758 -221.98501 15.25256 3.23870 -222.74022 1105.15058
|
|
1775.0000 -237.31724 -223.89004 13.42720 3.24039 -222.70408 1144.13579
|
|
1780.0000 -236.28760 -223.83124 12.45635 3.18591 -223.86995 1106.83075
|
|
1785.0000 -237.14841 -221.75907 15.38935 3.26913 -222.08900 1172.29243
|
|
1790.0000 -239.79670 -225.80865 13.98805 3.20590 -223.44213 1130.55207
|
|
1795.0000 -236.60157 -224.54174 12.05983 3.09103 -225.90038 1055.94122
|
|
1800.0000 -238.07922 -224.27237 13.80685 3.13546 -224.94974 1064.08806
|
|
1805.0000 -236.03652 -221.57493 14.46159 3.25223 -222.45068 1128.85210
|
|
1810.0000 -238.17602 -221.78140 16.39462 3.30086 -221.41012 1164.89380
|
|
1815.0000 -235.72209 -221.24313 14.47896 3.29493 -221.53692 1181.43321
|
|
1820.0000 -238.34704 -222.41769 15.92934 3.25179 -222.46019 1149.31720
|
|
1825.0000 -238.61586 -223.76792 14.84794 3.18848 -223.81504 1099.87410
|
|
1830.0000 -237.20738 -223.11785 14.08953 3.18047 -223.98643 1099.27112
|
|
1835.0000 -237.05691 -223.76091 13.29600 3.22742 -222.98167 1132.49712
|
|
1840.0000 -239.63347 -225.26875 14.36473 3.19311 -223.71585 1096.48054
|
|
1845.0000 -237.64533 -222.40553 15.23980 3.15116 -224.61366 1091.75104
|
|
1850.0000 -237.44761 -222.39918 15.04843 3.27335 -221.99871 1135.81712
|
|
1855.0000 -239.91369 -225.20102 14.71267 3.18982 -223.78630 1117.88028
|
|
1860.0000 -239.92976 -226.47313 13.45663 3.10141 -225.67824 1043.41379
|
|
1865.0000 -237.51241 -223.70552 13.80689 3.10223 -225.66073 1062.47641
|
|
1870.0000 -237.38706 -226.06677 11.32029 3.13752 -224.90561 1078.61906
|
|
1875.0000 -235.99165 -224.21237 11.77928 3.17379 -224.12941 1072.60452
|
|
1880.0000 -236.08169 -222.58037 13.50132 3.19423 -223.69189 1127.14149
|
|
1885.0000 -238.67952 -224.71648 13.96303 3.22308 -223.07456 1117.46871
|
|
1890.0000 -238.13965 -223.37287 14.76678 3.17425 -224.11962 1085.88092
|
|
1895.0000 -235.99099 -223.27085 12.72013 3.25786 -222.33019 1144.84914
|
|
1900.0000 -235.85503 -221.82471 14.03031 3.22669 -222.99739 1128.80808
|
|
1905.0000 -238.17949 -222.39458 15.78491 3.26978 -222.07510 1142.47892
|
|
1910.0000 -238.07324 -223.14187 14.93137 3.23844 -222.74587 1133.01080
|
|
1915.0000 -235.35807 -220.91272 14.44535 3.25460 -222.39996 1114.46590
|
|
1920.0000 -237.54202 -222.76339 14.77863 3.29119 -221.61699 1191.50898
|
|
1925.0000 -237.03820 -223.30675 13.73145 3.21406 -223.26768 1119.36137
|
|
1930.0000 -238.77688 -225.48142 13.29545 3.11302 -225.42987 1045.02342
|
|
1935.0000 -240.12610 -224.99941 15.12670 3.16259 -224.36901 1113.54551
|
|
1940.0000 -237.66420 -222.80719 14.85701 3.22471 -223.03968 1113.03532
|
|
1945.0000 -238.03581 -223.76709 14.26872 3.20508 -223.45984 1115.48126
|
|
1950.0000 -239.46312 -225.42357 14.03956 3.13003 -225.06585 1071.75695
|
|
1955.0000 -236.93942 -224.10710 12.83232 3.13128 -225.03922 1074.29630
|
|
1960.0000 -240.27345 -225.37475 14.89870 3.14985 -224.64165 1111.93630
|
|
1965.0000 -236.97285 -224.97143 12.00142 3.10765 -225.54478 1060.29617
|
|
1970.0000 -239.11864 -224.91524 14.20339 3.16083 -224.40670 1122.37151
|
|
1975.0000 -239.86786 -225.90021 13.96765 3.11414 -225.40596 1073.91632
|
|
1980.0000 -240.55479 -226.63469 13.92010 3.07686 -226.20376 1046.05411
|
|
1985.0000 -241.27169 -229.25955 12.01214 2.99989 -227.85093 993.84356
|
|
1990.0000 -238.34917 -224.76523 13.58395 3.03438 -227.11283 984.67834
|
|
1995.0000 -240.18561 -224.78634 15.39927 3.15371 -224.55901 1092.90454
|
|
2000.0000 -239.61161 -225.93881 13.67279 3.14263 -224.79615 1051.43506
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 52.8287380 [s].
|
|
main_MD> Deallocating global variables
|