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_17.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 = 17 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: 17 1700
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main_MD> Size of nv and nvoiz: 17 1700
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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 = 17
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 0.11375279227808142 0.10363268589351925 -9.1326264214699110E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32298974082045218 0.32683246239275432 0.33960752814525447 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8842476033571040E-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) 2.48096 -0.67898 -0.89945
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force_rgl> df(natom) -1.96545 -1.12989 -0.89447
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preparo> THERMALIZATION PROCESS AT 307.65358389593678
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -39.783071523740290 0.36374041650381028 -40.146811940244099 3.7071392256491509E-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= 408.00000000000000
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main_MD> interactions number 1 at Temperature= 408.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.49343 -1.22319 -0.44592
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force_rgl> df(natom) 0.07963 -0.11315 -0.05253
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5.0000 -39.78458 -39.09351 0.69108 1.63013 -39.37239 297.31480
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10.0000 -39.66933 -38.75778 0.91155 1.72493 -38.74565 431.59974
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15.0000 -39.90033 -38.93623 0.96409 1.69023 -38.97503 379.21045
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20.0000 -39.92376 -39.36411 0.55965 1.64962 -39.24356 320.14187
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25.0000 -39.79182 -38.70868 1.08314 1.66562 -39.13776 335.73930
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30.0000 -39.97742 -39.04977 0.92764 1.70313 -38.88979 417.56197
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35.0000 -39.94042 -39.04706 0.89337 1.66432 -39.14635 340.10241
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40.0000 -39.51462 -38.65690 0.85771 1.69475 -38.94519 399.69632
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45.0000 -39.65337 -38.90813 0.74524 1.72849 -38.72209 415.54892
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50.0000 -39.79869 -38.90861 0.89008 1.69982 -38.91166 387.85589
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55.0000 -39.40504 -38.93191 0.47313 1.69614 -38.93598 380.42079
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60.0000 -39.53296 -38.29318 1.23978 1.73459 -38.68180 444.60430
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65.0000 -39.49083 -38.36857 1.12227 1.74461 -38.61556 446.83245
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70.0000 -39.58568 -38.36511 1.22058 1.76850 -38.45759 473.01524
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75.0000 -39.86234 -39.02975 0.83259 1.74020 -38.64468 464.69655
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80.0000 -39.84224 -39.03977 0.80248 1.67563 -39.07157 359.39514
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85.0000 -39.82556 -38.86947 0.95609 1.68039 -39.04014 354.97719
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90.0000 -39.76922 -39.04044 0.72878 1.71228 -38.82928 399.84043
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95.0000 -39.76200 -38.87450 0.88750 1.69454 -38.94659 384.50438
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100.0000 -39.65318 -38.50926 1.14392 1.74901 -38.58643 442.06349
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105.0000 -39.80997 -38.83772 0.97225 1.72306 -38.75801 411.32297
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110.0000 -39.38653 -38.46652 0.92001 1.74246 -38.62972 432.49518
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115.0000 -39.43989 -38.64467 0.79522 1.74882 -38.58769 446.39251
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120.0000 -39.77204 -38.84363 0.92842 1.73263 -38.69475 406.03587
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125.0000 -39.73398 -38.91665 0.81733 1.69993 -38.91091 367.30317
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130.0000 -39.48565 -38.85303 0.63262 1.71274 -38.82622 392.10771
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135.0000 -39.81510 -38.72184 1.09326 1.73604 -38.67221 425.28254
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140.0000 -39.70773 -38.80369 0.90405 1.72758 -38.72810 434.68162
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145.0000 -39.89104 -39.13058 0.76046 1.70401 -38.88394 409.89851
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150.0000 -39.93957 -38.82568 1.11389 1.68539 -39.00705 372.74681
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155.0000 -39.75616 -38.92061 0.83556 1.71507 -38.81083 425.77291
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160.0000 -39.73466 -38.88224 0.85242 1.72092 -38.77217 427.60865
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165.0000 -39.78023 -38.83083 0.94940 1.73044 -38.70919 440.00594
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170.0000 -39.82887 -38.79428 1.03459 1.72379 -38.75321 402.82928
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175.0000 -39.75019 -38.97720 0.77299 1.72137 -38.76916 405.25223
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180.0000 -39.66776 -38.89352 0.77423 1.71797 -38.79169 414.96689
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185.0000 -39.58640 -38.73453 0.85187 1.72140 -38.76895 403.79196
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190.0000 -39.70938 -38.78314 0.92624 1.73332 -38.69018 439.48242
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195.0000 -39.48859 -38.50092 0.98767 1.76572 -38.47599 503.86696
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200.0000 -39.86502 -38.91123 0.95380 1.73033 -38.70994 429.07247
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205.0000 -39.74296 -38.97512 0.76784 1.71984 -38.77927 403.50519
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210.0000 -40.11035 -39.43659 0.67375 1.64729 -39.25893 311.60536
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215.0000 -39.68564 -39.08485 0.60080 1.63371 -39.34876 290.63776
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220.0000 -39.75120 -39.25128 0.49991 1.64455 -39.27709 311.41622
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225.0000 -39.51970 -38.86664 0.65306 1.67908 -39.04880 361.78762
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230.0000 -39.81195 -39.06441 0.74753 1.69079 -38.97134 376.45563
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235.0000 -40.05910 -39.34876 0.71035 1.63813 -39.31953 310.84326
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240.0000 -39.79547 -39.01644 0.77903 1.65701 -39.19470 352.86583
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245.0000 -39.74781 -38.73705 1.01076 1.75740 -38.53098 489.14329
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250.0000 -39.79024 -38.74615 1.04408 1.72220 -38.76369 421.89071
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MELTING PROCESS: loop number 2 T-loop= 508.00000000000000
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main_MD> interactions number 2 at Temperature= 508.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.38929 0.32880 -0.91705
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force_rgl> df(natom) -3.91759 -0.71277 0.92884
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255.0000 -39.66516 -38.59134 1.07382 1.77277 -38.42937 503.89872
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260.0000 -39.40895 -38.62693 0.78202 1.72874 -38.72048 435.19210
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265.0000 -39.40362 -38.33659 1.06703 1.79047 -38.31235 502.68933
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270.0000 -39.64097 -38.60992 1.03105 1.77634 -38.40574 472.65104
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275.0000 -39.37976 -38.44703 0.93273 1.75836 -38.52462 460.30788
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280.0000 -39.29904 -38.48755 0.81149 1.79145 -38.30584 496.47454
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285.0000 -39.26546 -38.52902 0.73644 1.76483 -38.48184 456.18981
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290.0000 -39.34273 -37.93682 1.40591 1.79843 -38.25967 515.03401
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295.0000 -39.26688 -38.12891 1.13797 1.81728 -38.13509 528.27861
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300.0000 -39.14772 -38.01059 1.13713 1.80971 -38.18515 530.91976
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305.0000 -39.65173 -38.27984 1.37190 1.81418 -38.15560 556.52045
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310.0000 -39.79948 -38.20887 1.59062 1.77112 -38.44027 494.24081
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315.0000 -39.29248 -38.52194 0.77054 1.78252 -38.36492 527.78160
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320.0000 -39.54029 -38.70917 0.83112 1.75189 -38.56738 462.10714
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325.0000 -39.49984 -38.29940 1.20044 1.78920 -38.32072 519.61076
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330.0000 -39.59329 -38.27990 1.31339 1.76919 -38.45299 491.50436
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335.0000 -39.80678 -38.84450 0.96229 1.76393 -38.48780 490.37312
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340.0000 -39.65104 -38.13188 1.51916 1.77737 -38.39891 496.59192
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345.0000 -39.08756 -38.07004 1.01752 1.81392 -38.15728 532.49845
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350.0000 -39.30411 -37.66247 1.64164 1.85382 -37.89347 579.74375
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355.0000 -38.96419 -37.67040 1.29379 1.86123 -37.84452 627.47703
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360.0000 -39.53681 -38.54714 0.98966 1.77698 -38.40152 494.93369
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365.0000 -39.48578 -38.32867 1.15711 1.76829 -38.45899 484.65077
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370.0000 -39.10867 -38.06035 1.04832 1.79658 -38.27190 507.67086
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375.0000 -39.41614 -38.21234 1.20380 1.83652 -38.00787 587.73494
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380.0000 -39.47907 -38.50480 0.97427 1.79638 -38.27324 502.88405
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385.0000 -39.63341 -38.86426 0.76915 1.72026 -38.77650 410.47632
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390.0000 -39.61221 -38.45025 1.16196 1.74789 -38.59383 460.90047
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395.0000 -38.87580 -37.50001 1.37579 1.79698 -38.26928 528.29375
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400.0000 -39.29025 -37.72598 1.56427 1.90502 -37.55499 650.38680
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405.0000 -39.35273 -38.00573 1.34700 1.88399 -37.69404 617.45775
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410.0000 -39.23789 -37.99846 1.23943 1.82364 -38.09304 547.82860
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415.0000 -39.47000 -38.29277 1.17723 1.78706 -38.33489 520.82773
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420.0000 -39.51248 -38.55399 0.95849 1.79483 -38.28351 510.96485
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425.0000 -39.67341 -38.99280 0.68061 1.69165 -38.96567 374.45011
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430.0000 -39.96768 -38.97721 0.99047 1.73566 -38.67469 433.64585
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435.0000 -39.53522 -38.73165 0.80358 1.73213 -38.69807 434.54505
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440.0000 -39.65411 -38.78432 0.86979 1.74758 -38.59591 449.49788
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445.0000 -39.60392 -38.30928 1.29464 1.75333 -38.55785 469.69299
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450.0000 -39.66501 -38.61144 1.05356 1.75943 -38.51755 475.47512
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455.0000 -39.74881 -38.50238 1.24644 1.75232 -38.56457 480.42453
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460.0000 -39.36102 -38.19760 1.16342 1.76918 -38.45311 485.75165
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465.0000 -39.59589 -38.44118 1.15471 1.78196 -38.36862 497.78000
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470.0000 -39.57057 -38.32787 1.24271 1.77667 -38.40354 483.06474
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475.0000 -39.68362 -38.58027 1.10335 1.74477 -38.61445 458.03088
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480.0000 -39.65585 -38.53340 1.12245 1.75679 -38.53502 465.51286
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485.0000 -39.16995 -38.43345 0.73650 1.76272 -38.49582 476.25547
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490.0000 -39.81775 -38.78563 1.03212 1.74680 -38.60107 448.16958
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495.0000 -39.20151 -37.79989 1.40162 1.77752 -38.39798 494.63582
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500.0000 -39.88371 -38.66342 1.22028 1.80592 -38.21018 564.38973
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MELTING PROCESS: loop number 3 T-loop= 608.00000000000000
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main_MD> interactions number 3 at Temperature= 608.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.54117 -0.35953 -1.42222
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force_rgl> df(natom) -0.70902 -1.61130 -0.21319
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505.0000 -39.17410 -37.84534 1.32875 1.82100 -38.11047 600.92860
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510.0000 -39.37439 -37.85374 1.52065 1.81602 -38.14341 521.89774
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515.0000 -38.67203 -37.42240 1.24963 1.87990 -37.72107 621.97970
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520.0000 -39.04291 -36.99045 2.05246 1.95654 -37.21438 732.02000
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525.0000 -39.61141 -38.06067 1.55074 1.87872 -37.72885 662.70095
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530.0000 -39.46580 -38.44425 1.02155 1.78911 -38.32133 520.56958
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535.0000 -39.36648 -38.33376 1.03272 1.79438 -38.28646 536.64057
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540.0000 -39.36707 -37.86672 1.50035 1.80284 -38.23052 506.55855
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545.0000 -38.93187 -37.60192 1.32995 1.90530 -37.55314 650.55537
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550.0000 -38.98455 -37.86682 1.11773 1.88096 -37.71405 603.80812
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555.0000 -39.15610 -38.15323 1.00287 1.88181 -37.70844 639.81719
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560.0000 -39.50404 -37.90178 1.60225 1.81918 -38.12249 553.77363
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565.0000 -39.03618 -37.47214 1.56404 1.94185 -37.31151 683.93927
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570.0000 -38.74494 -37.08833 1.65661 1.96289 -37.17239 702.16437
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575.0000 -38.61466 -37.14794 1.46672 1.95453 -37.22764 656.39609
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580.0000 -38.98734 -38.00147 0.98587 1.88975 -37.65593 658.38289
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585.0000 -39.46710 -38.38747 1.07963 1.82407 -38.09021 543.15733
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590.0000 -38.74618 -37.84801 0.89818 1.81782 -38.13151 518.47691
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595.0000 -38.69667 -37.23171 1.46497 1.87416 -37.75903 600.63595
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600.0000 -38.91944 -37.40983 1.50962 1.98773 -37.00811 770.43118
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605.0000 -39.17948 -37.71612 1.46336 1.88264 -37.70292 638.73347
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610.0000 -39.03839 -38.05754 0.98084 1.83677 -38.00619 588.79443
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615.0000 -39.39953 -37.88602 1.51351 1.84736 -37.93620 600.99789
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620.0000 -39.50912 -38.35034 1.15877 1.82246 -38.10080 573.43156
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625.0000 -39.27695 -38.37298 0.90397 1.82201 -38.10383 583.15741
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630.0000 -39.57429 -38.60852 0.96577 1.77210 -38.43377 505.38322
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635.0000 -39.25142 -38.43078 0.82064 1.74661 -38.60228 457.83139
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640.0000 -39.46255 -37.96521 1.49734 1.79189 -38.30293 522.16723
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645.0000 -39.39211 -38.33446 1.05764 1.83063 -38.04682 588.49601
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650.0000 -39.68518 -38.70823 0.97695 1.77866 -38.39041 482.57920
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655.0000 -39.19801 -37.21470 1.98331 1.84229 -37.96975 570.65933
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660.0000 -38.78472 -37.66734 1.11738 1.91377 -37.49716 668.27724
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665.0000 -39.16659 -37.79104 1.37555 1.82761 -38.06679 544.62577
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670.0000 -39.48270 -38.32147 1.16122 1.78278 -38.36314 497.80215
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675.0000 -39.05487 -37.18649 1.86838 1.84050 -37.98152 598.92999
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680.0000 -38.61942 -36.97439 1.64503 1.97010 -37.12471 765.89807
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685.0000 -38.78147 -37.42465 1.35682 1.98419 -37.03155 759.35102
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690.0000 -39.22223 -37.70119 1.52105 1.92508 -37.42238 711.07470
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695.0000 -39.15776 -37.75597 1.40179 1.90068 -37.58367 590.27758
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700.0000 -39.23323 -37.39543 1.83779 1.90235 -37.57263 648.03303
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705.0000 -38.23596 -37.11286 1.12310 1.96473 -37.16020 707.62323
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710.0000 -39.31189 -37.55386 1.75803 1.97005 -37.12505 726.47087
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715.0000 -39.54048 -38.42618 1.11430 1.83870 -37.99346 581.13822
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720.0000 -39.25480 -38.01285 1.24195 1.82684 -38.07188 584.28873
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725.0000 -39.06863 -37.77892 1.28970 1.86269 -37.83483 598.51063
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730.0000 -39.19577 -37.30736 1.88841 1.88259 -37.70326 604.05567
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735.0000 -38.67795 -37.45015 1.22780 1.91828 -37.46729 631.63622
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740.0000 -39.48968 -37.85548 1.63420 1.91791 -37.46973 656.50390
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745.0000 -39.32936 -38.05594 1.27341 1.84298 -37.96519 607.69433
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750.0000 -38.85038 -37.52816 1.32223 1.88115 -37.71282 632.58917
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MELTING PROCESS: loop number 4 T-loop= 708.00000000000000
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main_MD> interactions number 4 at Temperature= 708.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.44531 -0.47480 -0.68416
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force_rgl> df(natom) 2.41453 -1.36070 -0.07593
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755.0000 -39.38022 -38.19884 1.18139 1.87538 -37.75098 637.36577
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760.0000 -39.37928 -37.59251 1.78677 1.90033 -37.58601 698.11958
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765.0000 -39.24135 -37.57500 1.66635 1.87454 -37.75648 618.46140
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770.0000 -39.20169 -37.30563 1.89606 1.96132 -37.18274 772.68069
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775.0000 -38.89235 -37.25996 1.63239 1.99228 -36.97809 788.59521
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780.0000 -38.81783 -36.50491 2.31292 1.96233 -37.17607 692.69847
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785.0000 -38.12026 -36.59937 1.52089 2.12642 -36.09119 964.21582
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790.0000 -38.98629 -37.53776 1.44853 1.95066 -37.25325 732.40740
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795.0000 -38.05088 -36.65556 1.39531 1.96779 -37.13997 724.68862
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800.0000 -37.91841 -36.38142 1.53698 2.05982 -36.53151 791.10570
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805.0000 -38.77608 -36.72995 2.04614 2.04231 -36.64731 820.21843
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810.0000 -38.16755 -36.22635 1.94120 2.08997 -36.33222 916.98921
|
|
815.0000 -37.61236 -36.29920 1.31316 2.05016 -36.59540 881.24917
|
|
820.0000 -39.42427 -37.58696 1.83731 2.00438 -36.89808 749.17260
|
|
825.0000 -39.37301 -38.17616 1.19685 1.86989 -37.78724 621.45120
|
|
830.0000 -39.05404 -37.32465 1.72939 1.92715 -37.40867 679.71210
|
|
835.0000 -38.38864 -37.07197 1.31667 1.94239 -37.30791 711.61177
|
|
840.0000 -37.93399 -36.12278 1.81121 2.10725 -36.21795 894.68714
|
|
845.0000 -38.47223 -36.25989 2.21234 2.07535 -36.42881 886.69215
|
|
850.0000 -38.75767 -36.88243 1.87524 2.09654 -36.28872 889.10348
|
|
855.0000 -38.98974 -36.95893 2.03081 2.01607 -36.82076 801.42333
|
|
860.0000 -38.68490 -37.24584 1.43905 1.95873 -37.19987 722.71699
|
|
865.0000 -39.14835 -37.02157 2.12678 1.94698 -37.27757 684.33824
|
|
870.0000 -38.40269 -36.28731 2.11538 1.99078 -36.98799 765.74969
|
|
875.0000 -37.93231 -36.47490 1.45741 2.07399 -36.43781 850.88365
|
|
880.0000 -38.97460 -37.51932 1.45528 1.99071 -36.98847 768.27568
|
|
885.0000 -38.77160 -37.14162 1.62999 1.93681 -37.34482 704.96904
|
|
890.0000 -39.26078 -38.00582 1.25495 1.94339 -37.30127 725.90270
|
|
895.0000 -38.43249 -36.57597 1.85653 1.94101 -37.31704 716.03863
|
|
900.0000 -37.97362 -36.24577 1.72785 2.05522 -36.56194 847.50675
|
|
905.0000 -38.60803 -36.38153 2.22650 2.07538 -36.42867 854.40886
|
|
910.0000 -38.20181 -36.48751 1.71430 2.06234 -36.51485 904.83936
|
|
915.0000 -37.95117 -36.05771 1.89346 2.08982 -36.33319 747.80657
|
|
920.0000 -37.93713 -37.01423 0.92291 2.00794 -36.87455 713.53543
|
|
925.0000 -38.79582 -37.02552 1.77029 1.98541 -37.02352 753.81162
|
|
930.0000 -39.04738 -37.23126 1.81612 1.94534 -37.28839 725.61904
|
|
935.0000 -38.44373 -37.02390 1.41983 1.93483 -37.35792 703.64988
|
|
940.0000 -39.15048 -37.41326 1.73721 1.99790 -36.94092 737.27999
|
|
945.0000 -38.97325 -36.95478 2.01847 1.94923 -37.26270 643.65677
|
|
950.0000 -38.67755 -37.50451 1.17303 1.95679 -37.21271 729.36725
|
|
955.0000 -38.68384 -37.27149 1.41235 1.92301 -37.43606 694.50282
|
|
960.0000 -39.05953 -36.54439 2.51514 1.96710 -37.14456 741.17319
|
|
965.0000 -38.68526 -37.14061 1.54466 1.98140 -37.04999 746.06100
|
|
970.0000 -39.15971 -37.91415 1.24556 1.89514 -37.62027 664.99581
|
|
975.0000 -38.99218 -37.51864 1.47354 1.90323 -37.56683 652.62143
|
|
980.0000 -38.63609 -37.00988 1.62621 1.89970 -37.59018 665.76859
|
|
985.0000 -38.51159 -36.79793 1.71367 1.97513 -37.09146 737.64656
|
|
990.0000 -39.11810 -37.14090 1.97721 1.98959 -36.99587 734.99403
|
|
995.0000 -39.48023 -37.96561 1.51462 1.89899 -37.59487 699.39887
|
|
1000.0000 -39.22708 -37.60378 1.62329 1.86974 -37.78822 641.86355
|
|
MELTING PROCESS: loop number 5 T-loop= 808.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 808.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.37496 0.04303 -0.81237
|
|
force_rgl> df(natom) 2.24519 -0.18392 0.29092
|
|
1005.0000 -38.40497 -36.79475 1.61022 1.95215 -37.24340 746.99706
|
|
1010.0000 -37.62814 -36.03488 1.59326 2.11552 -36.16324 912.81814
|
|
1015.0000 -38.09765 -36.25889 1.83876 2.06899 -36.47090 816.65513
|
|
1020.0000 -38.05156 -36.81291 1.23865 2.08693 -36.35231 868.27707
|
|
1025.0000 -39.16796 -37.66885 1.49911 1.91739 -37.47323 705.66122
|
|
1030.0000 -38.83737 -36.78037 2.05700 2.03395 -36.70256 819.90010
|
|
1035.0000 -38.74121 -37.50064 1.24057 1.96591 -37.15242 670.62242
|
|
1040.0000 -38.42197 -37.18687 1.23510 2.01538 -36.82536 780.35639
|
|
1045.0000 -38.79371 -36.77978 2.01393 1.98588 -37.02040 740.42401
|
|
1050.0000 -37.97218 -36.34927 1.62292 2.03718 -36.68122 831.46421
|
|
1055.0000 -38.69089 -36.47240 2.21849 2.03663 -36.68483 732.86578
|
|
1060.0000 -38.66262 -36.96150 1.70112 2.03561 -36.69161 835.51008
|
|
1065.0000 -38.87537 -36.89937 1.97600 2.01326 -36.83933 841.63158
|
|
1070.0000 -38.97742 -37.16510 1.81232 2.02365 -36.77066 770.66544
|
|
1075.0000 -38.78460 -37.49252 1.29209 1.95198 -37.24448 733.78021
|
|
1080.0000 -38.81770 -37.21271 1.60499 1.96300 -37.17167 782.55818
|
|
1085.0000 -37.70406 -36.28382 1.42024 2.05015 -36.59548 741.72881
|
|
1090.0000 -37.51558 -35.96424 1.55134 2.13766 -36.01691 776.30472
|
|
1095.0000 -38.48046 -36.27267 2.20779 2.13899 -36.00812 912.09937
|
|
1100.0000 -39.04578 -37.24047 1.80531 1.97132 -37.11664 711.92489
|
|
1105.0000 -38.69945 -37.18321 1.51623 1.95283 -37.23890 741.26572
|
|
1110.0000 -37.63573 -36.52841 1.10732 1.97959 -37.06196 735.93485
|
|
1115.0000 -38.46507 -36.64817 1.81690 2.05634 -36.55450 774.60782
|
|
1120.0000 -39.06330 -36.62186 2.44144 2.07495 -36.43151 801.59140
|
|
1125.0000 -38.39420 -36.92582 1.46838 1.98373 -37.03456 735.17167
|
|
1130.0000 -38.85548 -37.53281 1.32267 1.94887 -37.26506 747.86712
|
|
1135.0000 -38.81585 -36.73675 2.07909 1.95922 -37.19664 757.54226
|
|
1140.0000 -38.24313 -36.36183 1.88130 1.97039 -37.12281 709.14554
|
|
1145.0000 -37.85848 -36.61254 1.24595 2.03509 -36.69506 784.00022
|
|
1150.0000 -39.17211 -37.58700 1.58512 1.96882 -37.13314 738.18544
|
|
1155.0000 -39.24435 -37.55509 1.68925 1.88664 -37.67650 687.85669
|
|
1160.0000 -39.17802 -38.18737 0.99065 1.87124 -37.77834 606.90311
|
|
1165.0000 -39.04729 -37.62181 1.42548 1.84421 -37.95701 605.73892
|
|
1170.0000 -38.32038 -36.84806 1.47232 1.99321 -36.97189 777.22286
|
|
1175.0000 -38.41848 -36.58556 1.83292 2.03555 -36.69199 819.33675
|
|
1180.0000 -38.99659 -37.73303 1.26356 1.93967 -37.32588 705.84861
|
|
1185.0000 -38.47710 -36.88671 1.59039 1.95045 -37.25463 691.14590
|
|
1190.0000 -38.23329 -36.27196 1.96133 2.01803 -36.80783 762.05356
|
|
1195.0000 -39.38976 -37.41898 1.97078 1.99473 -36.96188 789.53129
|
|
1200.0000 -38.44057 -36.95670 1.48387 1.99646 -36.95041 772.43298
|
|
1205.0000 -37.79726 -36.45692 1.34034 2.01059 -36.85704 715.37416
|
|
1210.0000 -37.43486 -35.61062 1.82424 2.12652 -36.09051 938.20494
|
|
1215.0000 -37.82888 -35.87953 1.94935 2.14480 -35.96967 937.05579
|
|
1220.0000 -38.56075 -36.84902 1.71173 2.06164 -36.51950 756.16747
|
|
1225.0000 -38.23687 -36.51249 1.72438 1.98644 -37.01665 778.91136
|
|
1230.0000 -37.77985 -36.20100 1.57886 2.08532 -36.36293 869.26943
|
|
1235.0000 -38.37203 -35.99750 2.37453 2.13971 -36.00334 931.55866
|
|
1240.0000 -38.68365 -36.84257 1.84107 2.11395 -36.17362 886.55895
|
|
1245.0000 -38.21311 -36.63898 1.57413 2.02719 -36.74724 812.71072
|
|
1250.0000 -38.99955 -37.38820 1.61135 1.96275 -37.17331 729.91079
|
|
MELTING PROCESS: loop number 6 T-loop= 908.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 908.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.13018 0.24263 0.52350
|
|
force_rgl> df(natom) 2.69953 -0.15081 0.85937
|
|
1255.0000 -37.75233 -36.61137 1.14096 2.01418 -36.83326 794.41769
|
|
1260.0000 -37.85682 -35.83839 2.01843 2.12701 -36.08727 920.63089
|
|
1265.0000 -37.96226 -36.08640 1.87586 2.10644 -36.22330 802.29467
|
|
1270.0000 -38.26107 -36.48989 1.77118 2.04792 -36.61020 777.67347
|
|
1275.0000 -38.04259 -36.31610 1.72650 2.08254 -36.38130 925.04902
|
|
1280.0000 -38.31712 -36.37060 1.94652 2.12167 -36.12261 968.66625
|
|
1285.0000 -38.43793 -37.21209 1.22584 2.05710 -36.54953 843.08000
|
|
1290.0000 -38.27951 -36.56015 1.71936 1.99414 -36.96579 743.66181
|
|
1295.0000 -38.41689 -36.49340 1.92349 2.07694 -36.41836 876.21387
|
|
1300.0000 -38.88842 -36.82968 2.05874 2.00247 -36.91070 809.28019
|
|
1305.0000 -38.18498 -36.00560 2.17938 2.08388 -36.37245 896.89816
|
|
1310.0000 -38.04668 -36.25281 1.79387 2.20692 -35.55896 1016.25476
|
|
1315.0000 -38.26048 -36.64145 1.61903 2.02752 -36.74508 759.16402
|
|
1320.0000 -38.58330 -36.67036 1.91293 2.04229 -36.64745 830.56398
|
|
1325.0000 -38.38599 -37.21885 1.16714 1.99359 -36.96940 717.21092
|
|
1330.0000 -38.41061 -36.82506 1.58555 2.00343 -36.90431 763.38158
|
|
1335.0000 -37.54416 -35.51709 2.02707 2.15962 -35.87167 955.08643
|
|
1340.0000 -38.08992 -36.33153 1.75839 2.11223 -36.18501 768.47908
|
|
1345.0000 -37.43701 -35.51578 1.92123 2.20546 -35.56860 949.89926
|
|
1350.0000 -38.75636 -36.01393 2.74243 2.12523 -36.09907 913.22904
|
|
1355.0000 -37.32504 -35.10144 2.22360 2.18943 -35.67464 980.67698
|
|
1360.0000 -37.75627 -35.57554 2.18073 2.15846 -35.87936 959.17517
|
|
1365.0000 -38.25137 -34.68460 3.56677 2.28885 -35.01728 1031.81926
|
|
1370.0000 -37.13114 -34.21334 2.91780 2.42113 -34.14274 1261.30587
|
|
1375.0000 -37.34995 -35.34535 2.00460 2.38042 -34.41190 1135.38727
|
|
1380.0000 -38.27856 -35.77221 2.50634 2.16854 -35.81275 983.34231
|
|
1385.0000 -38.39881 -36.53398 1.86483 2.05184 -36.58428 776.46793
|
|
1390.0000 -38.62970 -37.32821 1.30149 1.94294 -37.30430 692.41031
|
|
1395.0000 -39.09408 -37.57943 1.51465 1.98745 -37.00998 743.05895
|
|
1400.0000 -37.67687 -35.83338 1.84349 2.04148 -36.65277 802.71065
|
|
1405.0000 -37.62074 -35.67758 1.94315 2.21278 -35.52023 999.87909
|
|
1410.0000 -37.98666 -35.93592 2.05074 2.13934 -36.00579 861.15599
|
|
1415.0000 -37.85504 -35.52687 2.32817 2.09128 -36.32355 884.76027
|
|
1420.0000 -37.56618 -35.28940 2.27678 2.20706 -35.55804 1015.90058
|
|
1425.0000 -38.30295 -36.31561 1.98734 2.17316 -35.78214 951.94165
|
|
1430.0000 -37.59044 -35.82490 1.76554 2.16570 -35.83151 928.68502
|
|
1435.0000 -37.29950 -35.18699 2.11251 2.23124 -35.39818 1031.83935
|
|
1440.0000 -38.46772 -36.12964 2.33807 2.19019 -35.66958 933.99395
|
|
1445.0000 -38.15992 -36.72389 1.43603 2.06192 -36.51764 848.87914
|
|
1450.0000 -38.27519 -36.35075 1.92444 2.09600 -36.29233 865.16201
|
|
1455.0000 -38.00417 -36.48406 1.52011 2.03060 -36.72474 841.98907
|
|
1460.0000 -38.68553 -37.07996 1.60556 2.06332 -36.50836 794.99331
|
|
1465.0000 -38.83945 -36.54026 2.29919 1.98655 -37.01597 780.21788
|
|
1470.0000 -38.46388 -36.69688 1.76699 2.07654 -36.42099 887.26691
|
|
1475.0000 -38.30069 -35.89018 2.41051 2.03657 -36.68526 801.86603
|
|
1480.0000 -38.46103 -36.04378 2.41724 2.13588 -36.02864 871.55906
|
|
1485.0000 -38.39751 -36.57322 1.82429 2.04152 -36.65249 817.14272
|
|
1490.0000 -38.92261 -36.46625 2.45637 2.06243 -36.51428 869.29958
|
|
1495.0000 -38.79208 -36.70609 2.08599 2.07034 -36.46197 854.76368
|
|
1500.0000 -38.64842 -37.01133 1.63710 2.06105 -36.52338 849.66294
|
|
MELTING PROCESS: loop number 7 T-loop= 1008.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1008.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.04579 5.01676 -2.77782
|
|
force_rgl> df(natom) 0.44511 -1.72136 -1.19667
|
|
1505.0000 -38.09995 -36.98407 1.11588 2.06218 -36.51589 836.42499
|
|
1510.0000 -38.35069 -35.90427 2.44642 2.08555 -36.36143 872.43015
|
|
1515.0000 -37.65383 -34.13759 3.51623 2.29407 -34.98277 989.79447
|
|
1520.0000 -36.63481 -33.91817 2.71664 2.41276 -34.19808 1258.33945
|
|
1525.0000 -36.99018 -34.99119 1.99898 2.30860 -34.88672 1098.51926
|
|
1530.0000 -36.72364 -34.09125 2.63240 2.38044 -34.41177 1173.54280
|
|
1535.0000 -37.48066 -35.29089 2.18977 2.33780 -34.69365 1111.27809
|
|
1540.0000 -37.65653 -34.85921 2.79732 2.30173 -34.93216 1069.77874
|
|
1545.0000 -37.44590 -35.83642 1.60948 2.23330 -35.38453 1021.79199
|
|
1550.0000 -37.61215 -34.85207 2.76008 2.15891 -35.87638 931.15747
|
|
1555.0000 -36.31302 -33.89523 2.41779 2.40112 -34.27500 1192.62083
|
|
1560.0000 -37.01793 -34.67652 2.34141 2.39680 -34.30360 1158.94712
|
|
1565.0000 -37.43520 -34.80721 2.62799 2.33363 -34.72122 1125.95472
|
|
1570.0000 -37.53177 -34.91868 2.61309 2.33594 -34.70594 1128.51274
|
|
1575.0000 -37.09927 -35.11625 1.98302 2.26518 -35.17379 1107.98154
|
|
1580.0000 -37.80212 -35.08024 2.72188 2.22625 -35.43116 1042.28944
|
|
1585.0000 -37.95764 -34.99337 2.96427 2.29244 -34.99353 1173.47299
|
|
1590.0000 -37.61268 -35.79949 1.81318 2.25096 -35.26783 1079.96281
|
|
1595.0000 -37.08968 -34.97552 2.11416 2.22483 -35.44054 968.95690
|
|
1600.0000 -36.82793 -34.60454 2.22339 2.32122 -34.80325 1130.74327
|
|
1605.0000 -37.36165 -35.30771 2.05394 2.25957 -35.21090 966.69161
|
|
1610.0000 -37.53771 -35.76992 1.76779 2.25319 -35.25306 1075.82229
|
|
1615.0000 -38.02651 -35.45844 2.56806 2.18851 -35.68069 1053.57687
|
|
1620.0000 -37.00311 -35.07591 1.92719 2.25156 -35.26387 1022.86172
|
|
1625.0000 -37.45802 -35.29555 2.16247 2.33295 -34.72570 1132.00571
|
|
1630.0000 -38.38173 -35.90738 2.47436 2.16535 -35.83381 888.65120
|
|
1635.0000 -37.62698 -34.96331 2.66367 2.20256 -35.58781 931.96856
|
|
1640.0000 -37.59330 -35.23758 2.35573 2.23760 -35.35614 1052.02927
|
|
1645.0000 -37.02614 -35.38651 1.63963 2.30392 -34.91764 1023.77012
|
|
1650.0000 -37.84847 -35.10939 2.73908 2.26641 -35.16564 987.81994
|
|
1655.0000 -36.76612 -34.73619 2.02994 2.31190 -34.86492 1041.53927
|
|
1660.0000 -37.60730 -35.45706 2.15023 2.28744 -35.02663 980.84132
|
|
1665.0000 -36.95837 -35.17549 1.78288 2.24325 -35.31879 944.66475
|
|
1670.0000 -37.25688 -35.17089 2.08598 2.33872 -34.68759 1158.07818
|
|
1675.0000 -37.72773 -35.60510 2.12263 2.16588 -35.83029 877.73120
|
|
1680.0000 -38.29578 -36.08408 2.21169 2.18052 -35.73349 949.24800
|
|
1685.0000 -37.85426 -35.20945 2.64481 2.26504 -35.17472 1003.43296
|
|
1690.0000 -37.00320 -34.05721 2.94599 2.29637 -34.96756 1101.95745
|
|
1695.0000 -36.47048 -34.08090 2.38957 2.39448 -34.31889 1167.96574
|
|
1700.0000 -36.50977 -34.48783 2.02194 2.40276 -34.26421 1137.70939
|
|
1705.0000 -37.02006 -34.79956 2.22050 2.41978 -34.15167 1229.19294
|
|
1710.0000 -37.33962 -35.69485 1.64476 2.26396 -35.18185 1110.77223
|
|
1715.0000 -38.11053 -35.86393 2.24660 2.24876 -35.28237 1016.37653
|
|
1720.0000 -36.95138 -34.57830 2.37308 2.23779 -35.35485 1014.06958
|
|
1725.0000 -36.75624 -34.27358 2.48267 2.37614 -34.44016 1072.92161
|
|
1730.0000 -37.58858 -34.99833 2.59026 2.32674 -34.76678 1187.59648
|
|
1735.0000 -37.88935 -35.88086 2.00850 2.20962 -35.54114 1011.97767
|
|
1740.0000 -38.00186 -35.98806 2.01380 2.18299 -35.71717 948.16589
|
|
1745.0000 -38.11340 -35.76462 2.34878 2.17303 -35.78303 942.03555
|
|
1750.0000 -37.57026 -34.65805 2.91221 2.21572 -35.50080 1011.92666
|
|
MELTING PROCESS: loop number 8 T-loop= 1108.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1108.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.59435 -2.06082 -1.38194
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|
force_rgl> df(natom) 2.47176 1.16006 -0.28227
|
|
1755.0000 -36.79998 -34.49004 2.30995 2.28620 -35.03479 1175.60612
|
|
1760.0000 -37.05402 -34.34367 2.71035 2.44106 -34.01099 1241.38264
|
|
1765.0000 -37.62960 -34.48001 3.14959 2.34960 -34.61562 1269.13915
|
|
1770.0000 -36.85779 -34.41519 2.44261 2.35365 -34.58889 1134.72956
|
|
1775.0000 -37.23134 -35.02840 2.20294 2.38370 -34.39017 1115.26892
|
|
1780.0000 -37.94511 -35.06108 2.88402 2.38735 -34.36608 1155.78779
|
|
1785.0000 -38.65452 -36.26455 2.38997 2.22828 -35.41777 1003.02974
|
|
1790.0000 -37.92492 -34.97125 2.95367 2.17294 -35.78363 922.59627
|
|
1795.0000 -37.90591 -36.20276 1.70315 2.25322 -35.25288 1065.18104
|
|
1800.0000 -38.26582 -35.63998 2.62584 2.19783 -35.61906 1040.30971
|
|
1805.0000 -37.18595 -34.74334 2.44261 2.21555 -35.50193 1053.36760
|
|
1810.0000 -37.45755 -35.41752 2.04004 2.14769 -35.95058 901.54872
|
|
1815.0000 -37.42350 -34.88710 2.53639 2.29471 -34.97853 1057.10988
|
|
1820.0000 -37.02016 -35.03511 1.98505 2.31376 -34.85258 1106.60291
|
|
1825.0000 -37.58486 -34.55218 3.03268 2.35782 -34.56129 1196.59629
|
|
1830.0000 -37.29945 -34.65195 2.64749 2.35192 -34.60030 1112.19687
|
|
1835.0000 -37.57995 -34.83375 2.74620 2.33642 -34.70278 1123.80357
|
|
1840.0000 -37.14023 -34.18622 2.95401 2.33329 -34.72348 1140.03279
|
|
1845.0000 -36.41349 -33.80184 2.61165 2.54413 -33.32954 1346.86063
|
|
1850.0000 -35.91318 -33.59376 2.31942 2.52160 -33.47846 1344.11052
|
|
1855.0000 -37.04329 -34.29899 2.74430 2.36865 -34.48967 965.73977
|
|
1860.0000 -37.13948 -34.82730 2.31218 2.36486 -34.51473 1141.20783
|
|
1865.0000 -36.94559 -34.22397 2.72162 2.35001 -34.61291 1127.69227
|
|
1870.0000 -36.89399 -34.54790 2.34609 2.29695 -34.96375 1097.49482
|
|
1875.0000 -37.25073 -34.35337 2.89736 2.34865 -34.62191 1164.37846
|
|
1880.0000 -37.07592 -35.49409 1.58184 2.24990 -35.27479 1038.24345
|
|
1885.0000 -37.05861 -35.58698 1.47164 2.26255 -35.19119 1015.77935
|
|
1890.0000 -37.26333 -35.59094 1.67239 2.19111 -35.66353 1029.39498
|
|
1895.0000 -36.99895 -34.79411 2.20485 2.28015 -35.07478 1073.46870
|
|
1900.0000 -37.61290 -34.85614 2.75676 2.33339 -34.72281 1163.04867
|
|
1905.0000 -36.47276 -34.33252 2.14024 2.34529 -34.64413 1235.45958
|
|
1910.0000 -36.79642 -34.11203 2.68439 2.39917 -34.28792 1125.43968
|
|
1915.0000 -37.40750 -34.69237 2.71512 2.38282 -34.39603 1183.98416
|
|
1920.0000 -36.90690 -33.73029 3.17661 2.42516 -34.11611 1214.18086
|
|
1925.0000 -37.20763 -34.77556 2.43206 2.50803 -33.56820 1303.75803
|
|
1930.0000 -37.77059 -35.80927 1.96131 2.25293 -35.25477 948.91815
|
|
1935.0000 -38.19789 -35.84817 2.34972 2.19675 -35.62622 904.66800
|
|
1940.0000 -36.24389 -34.11650 2.12739 2.32683 -34.76622 1128.40008
|
|
1945.0000 -36.42280 -34.19609 2.22672 2.44142 -34.00858 1226.95907
|
|
1950.0000 -36.45856 -33.67709 2.78147 2.42257 -34.13319 1212.62078
|
|
1955.0000 -36.47016 -34.02666 2.44349 2.40569 -34.24479 1193.23315
|
|
1960.0000 -36.20173 -34.20564 1.99608 2.41750 -34.16672 1218.31735
|
|
1965.0000 -36.08780 -33.83021 2.25758 2.50955 -33.55812 1358.64365
|
|
1970.0000 -37.00230 -34.71286 2.28944 2.42500 -34.11711 1212.53390
|
|
1975.0000 -37.46901 -35.55231 1.91670 2.19958 -35.60752 915.48424
|
|
1980.0000 -36.81060 -34.90867 1.90193 2.28216 -35.06153 1070.45328
|
|
1985.0000 -37.26329 -34.56103 2.70227 2.32698 -34.76521 1046.69155
|
|
1990.0000 -37.01568 -35.16310 1.85258 2.32960 -34.74789 1056.00007
|
|
1995.0000 -36.46969 -33.90163 2.56806 2.42848 -34.09416 1256.75659
|
|
2000.0000 -37.01538 -34.10705 2.90833 2.47398 -33.79331 1273.30877
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 31.1038428 [s].
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|
main_MD> Deallocating global variables
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