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_40.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 = 40 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: 40 4000
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main_MD> Size of nv and nvoiz: 40 4000
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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 = 40
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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> 0.10468363273878509 0.10441242664365546 -6.8392646558901052E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32759577692932884 0.33187465354724227 0.31012415474564720 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) -0.05587 0.60801 1.17239
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force_rgl> df(natom) 1.75935 -2.64584 0.53929
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preparo> THERMALIZATION PROCESS AT 304.88392014818129
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -97.972665140874895 1.3647683838552731 -99.337433524730173 3.7504333397827237E-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) 0.64498 -0.87697 -0.26108
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force_rgl> df(natom) 0.36836 0.44562 0.54535
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5.0000 -99.19567 -97.20235 1.99332 1.74039 -97.64422 332.84154
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10.0000 -98.85303 -96.00375 2.84927 1.82079 -96.70388 411.47931
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15.0000 -98.68197 -96.64497 2.03700 1.85607 -96.29123 424.41273
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20.0000 -99.20390 -97.58269 1.62121 1.78743 -97.09414 365.64439
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25.0000 -99.00519 -96.95010 2.05509 1.77226 -97.27152 349.04994
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30.0000 -98.50425 -97.07078 1.43347 1.78643 -97.10580 361.87146
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35.0000 -98.27577 -96.36809 1.90768 1.83829 -96.49921 399.02135
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40.0000 -98.09328 -95.79541 2.29786 1.86490 -96.18805 428.76784
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45.0000 -98.53947 -95.99119 2.54828 1.89222 -95.86842 467.57791
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50.0000 -98.19230 -96.18659 2.00570 1.86809 -96.15074 430.76236
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55.0000 -98.63281 -96.37003 2.26278 1.87026 -96.12525 443.14737
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60.0000 -97.96771 -96.33210 1.63561 1.86494 -96.18747 417.24334
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65.0000 -98.47800 -96.57002 1.90798 1.85009 -96.36117 407.17241
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70.0000 -98.86018 -96.62054 2.23963 1.83739 -96.50970 396.89491
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75.0000 -98.45117 -96.13549 2.31568 1.82917 -96.60586 403.91735
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80.0000 -98.63139 -95.99700 2.63439 1.87246 -96.09959 450.85894
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85.0000 -98.20484 -95.77752 2.42732 1.90124 -95.76292 470.59589
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90.0000 -98.25194 -96.21687 2.03508 1.87652 -96.05207 455.18274
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95.0000 -98.28418 -95.99425 2.28993 1.85026 -96.35924 399.83797
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100.0000 -98.11860 -96.05408 2.06452 1.87292 -96.09416 427.21769
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105.0000 -98.38797 -95.75691 2.63106 1.87952 -96.01703 425.71597
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110.0000 -99.02930 -96.62920 2.40010 1.84820 -96.38328 417.80437
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115.0000 -98.94196 -97.24277 1.69919 1.80640 -96.87218 394.39170
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120.0000 -99.23077 -97.50362 1.72716 1.75616 -97.45979 333.66608
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125.0000 -99.51406 -97.31753 2.19654 1.76437 -97.36385 344.39896
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130.0000 -98.75652 -97.03555 1.72097 1.77771 -97.20777 374.94360
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135.0000 -99.41548 -97.45565 1.95983 1.75379 -97.48751 352.27203
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140.0000 -98.91158 -96.90300 2.00858 1.80199 -96.92376 397.58762
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145.0000 -98.45998 -96.71871 1.74126 1.81020 -96.82780 408.91144
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150.0000 -98.75189 -96.51894 2.23295 1.80435 -96.89617 405.01992
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155.0000 -99.15008 -97.36262 1.78746 1.79569 -96.99754 400.76337
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160.0000 -99.10918 -96.95741 2.15177 1.78398 -97.13439 381.96777
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165.0000 -99.17971 -96.78332 2.39638 1.80912 -96.84035 412.20020
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170.0000 -98.62595 -96.59880 2.02715 1.81704 -96.74777 416.68192
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175.0000 -99.11022 -97.03478 2.07544 1.82485 -96.65645 423.86952
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180.0000 -99.08057 -97.03889 2.04168 1.77804 -97.20390 368.40826
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185.0000 -99.07913 -96.70638 2.37275 1.82491 -96.65578 428.32636
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190.0000 -98.99144 -96.90730 2.08414 1.80474 -96.89163 410.13985
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195.0000 -98.95886 -97.31459 1.64427 1.81338 -96.79054 407.57224
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200.0000 -98.72945 -96.90699 1.82245 1.77964 -97.18515 355.96146
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205.0000 -98.98173 -97.10235 1.87938 1.77821 -97.20190 355.28544
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210.0000 -98.43064 -96.58683 1.84381 1.82018 -96.71104 411.65872
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215.0000 -98.54751 -96.21706 2.33045 1.81041 -96.82534 391.10643
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220.0000 -98.74241 -96.76124 1.98116 1.85770 -96.27217 440.03417
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225.0000 -98.53104 -95.98303 2.54802 1.87338 -96.08886 428.09773
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230.0000 -98.90273 -96.37859 2.52414 1.87155 -96.11026 457.68217
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235.0000 -98.99754 -96.73245 2.26510 1.81028 -96.82688 406.32509
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240.0000 -98.84921 -96.99445 1.85477 1.79895 -96.95935 386.89587
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245.0000 -99.32955 -97.59902 1.73053 1.77510 -97.23830 366.82296
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250.0000 -99.67121 -97.76255 1.90866 1.77145 -97.28097 384.98275
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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) 0.28369 0.09275 2.05772
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force_rgl> df(natom) 1.26527 1.01635 1.99338
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255.0000 -99.10624 -96.75166 2.35458 1.77615 -97.22599 380.49629
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260.0000 -97.35049 -94.64451 2.70598 1.88202 -95.98779 469.37279
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265.0000 -97.71211 -94.46614 3.24597 1.99604 -94.65418 571.53497
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270.0000 -97.59690 -94.73781 2.85909 1.98426 -94.79190 542.30147
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275.0000 -97.97772 -94.77791 3.19981 1.98689 -94.76120 542.61599
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280.0000 -96.91214 -94.69435 2.21779 1.95995 -95.07625 505.68348
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285.0000 -97.45916 -94.76487 2.69429 2.00724 -94.52323 552.28072
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290.0000 -96.46440 -94.63534 1.82905 1.98236 -94.81416 522.05495
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295.0000 -97.86216 -94.68563 3.17653 1.98433 -94.79108 514.19674
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300.0000 -98.18475 -95.16942 3.01533 1.97849 -94.85939 535.80130
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305.0000 -98.79707 -95.82324 2.97383 1.91234 -95.63308 514.37295
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310.0000 -97.94169 -95.56074 2.38095 1.90937 -95.66789 518.82649
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315.0000 -98.12529 -95.25366 2.87164 1.90619 -95.70511 496.81301
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320.0000 -98.56142 -95.84439 2.71703 1.91519 -95.59980 514.69650
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325.0000 -97.75071 -94.64718 3.10353 1.95769 -95.10272 507.71779
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330.0000 -97.70466 -95.03035 2.67431 1.94387 -95.26435 484.10916
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335.0000 -97.85921 -95.30423 2.55497 1.94523 -95.24841 507.79306
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340.0000 -97.82466 -95.48157 2.34308 1.93169 -95.40678 478.81971
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345.0000 -97.13322 -94.41404 2.71918 1.97363 -94.91625 514.93473
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350.0000 -97.47423 -95.46670 2.00753 1.99024 -94.72197 543.93125
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355.0000 -98.48212 -95.53992 2.94220 1.89466 -95.83988 477.94621
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360.0000 -98.17693 -95.69032 2.48661 1.93352 -95.38538 514.28955
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365.0000 -97.98297 -95.55046 2.43250 1.92654 -95.46709 516.42781
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370.0000 -98.94718 -96.60405 2.34313 1.86177 -96.22466 465.18302
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375.0000 -98.30607 -96.26057 2.04550 1.84100 -96.46754 439.15586
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380.0000 -99.48249 -96.87543 2.60706 1.83639 -96.52148 435.79354
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385.0000 -98.93375 -96.25141 2.68234 1.82370 -96.66984 425.80474
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390.0000 -98.36135 -95.74139 2.61996 1.85961 -96.24990 440.20394
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395.0000 -97.34262 -95.55933 1.78329 1.88737 -95.92515 472.66747
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400.0000 -97.91999 -95.26038 2.65961 1.90955 -95.66575 485.58048
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405.0000 -96.83664 -93.98082 2.85582 2.01018 -94.48875 550.09793
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410.0000 -97.76707 -95.02025 2.74682 2.01438 -94.43966 554.76731
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415.0000 -97.41304 -95.00685 2.40619 1.96747 -94.98837 517.26400
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420.0000 -97.64779 -94.83024 2.81755 1.95165 -95.17336 528.47178
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425.0000 -97.91032 -95.20543 2.70488 1.94800 -95.21606 529.69795
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430.0000 -98.68148 -96.54244 2.13903 1.88115 -95.99791 459.11954
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435.0000 -98.18036 -95.68966 2.49070 1.85853 -96.26251 430.86640
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440.0000 -98.38227 -95.54360 2.83867 1.91170 -95.64066 485.86846
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445.0000 -97.87069 -95.55070 2.31999 1.92975 -95.42951 514.59627
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450.0000 -97.69067 -95.69959 1.99108 1.93410 -95.37858 501.37504
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455.0000 -97.56940 -95.00959 2.55981 1.96017 -95.07374 503.06379
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460.0000 -97.56423 -94.95338 2.61085 1.94759 -95.22087 494.73375
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465.0000 -97.95205 -95.13132 2.82072 1.95873 -95.09058 520.02120
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470.0000 -98.05842 -94.52960 3.52882 1.99560 -94.65937 543.73673
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475.0000 -98.21820 -96.01990 2.19830 1.93113 -95.41335 490.39786
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480.0000 -98.11394 -95.47890 2.63504 1.90352 -95.73625 475.14549
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485.0000 -98.21614 -96.00552 2.21062 1.92158 -95.52507 499.94422
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490.0000 -98.13043 -96.14890 1.98154 1.85497 -96.30411 427.37927
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495.0000 -97.50378 -95.30768 2.19610 1.88085 -96.00150 444.56683
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500.0000 -98.34747 -95.74514 2.60233 1.90264 -95.74655 462.37438
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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) 0.19778 0.28431 2.81442
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force_rgl> df(natom) 1.61934 1.57459 0.72224
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505.0000 -97.69344 -94.94796 2.74548 1.96343 -95.03559 523.66738
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510.0000 -97.00943 -93.05045 3.95898 2.06059 -93.89914 601.83976
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515.0000 -97.14246 -93.71284 3.42962 2.11020 -93.31895 661.46811
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520.0000 -97.44824 -94.76582 2.68242 2.05485 -93.96636 610.80407
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525.0000 -97.96133 -95.42245 2.53888 1.95887 -95.08891 528.29465
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530.0000 -96.75330 -93.37015 3.38316 2.03760 -94.16808 592.31433
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535.0000 -96.88352 -93.59847 3.28504 2.10255 -93.40845 640.46078
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540.0000 -96.50964 -93.79680 2.71284 2.07120 -93.77505 595.44762
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545.0000 -97.63051 -94.67364 2.95687 2.02727 -94.28888 595.06367
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550.0000 -97.38338 -94.11895 3.26444 2.00385 -94.56282 530.51040
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555.0000 -96.96188 -93.83214 3.12974 2.04928 -94.03152 619.24279
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560.0000 -97.35204 -94.75123 2.60081 2.00099 -94.59628 571.35786
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565.0000 -97.68434 -94.72312 2.96122 2.00053 -94.60166 569.77569
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570.0000 -97.18264 -94.81911 2.36353 1.99413 -94.67656 568.99199
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575.0000 -97.22973 -93.23240 3.99733 2.07469 -93.73430 615.60061
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580.0000 -96.09730 -92.72560 3.37170 2.14147 -92.95319 669.93485
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585.0000 -95.79376 -93.22106 2.57269 2.13776 -92.99663 624.30612
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590.0000 -96.13824 -92.64437 3.49387 2.15387 -92.80819 662.70946
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595.0000 -96.37831 -93.86450 2.51381 2.11541 -93.25799 615.77117
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600.0000 -96.57212 -93.16036 3.41176 2.06243 -93.87773 587.88738
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605.0000 -96.39600 -92.96564 3.43036 2.11368 -93.27821 620.52375
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610.0000 -97.10818 -93.31662 3.79156 2.13956 -92.97551 662.23807
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615.0000 -96.90306 -93.67196 3.23111 2.08522 -93.61115 639.93188
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620.0000 -97.10132 -93.99171 3.10961 2.05518 -93.96248 615.77037
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625.0000 -97.60177 -94.52912 3.07265 2.00591 -94.53870 586.48170
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630.0000 -97.31589 -93.43440 3.88149 2.03385 -94.21196 576.37821
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635.0000 -97.39651 -94.59445 2.80206 2.04914 -94.03309 575.68895
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640.0000 -97.09001 -94.49986 2.59014 2.02213 -94.34904 585.11387
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645.0000 -97.30444 -94.01115 3.29329 2.01264 -94.46006 564.04737
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650.0000 -96.78147 -93.77016 3.01130 2.07676 -93.71011 602.11998
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655.0000 -96.43567 -93.23879 3.19687 2.10092 -93.42752 624.98275
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660.0000 -97.18533 -93.80679 3.37855 2.09027 -93.55211 622.80420
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665.0000 -97.85875 -94.94685 2.91190 2.00848 -94.50869 558.91702
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670.0000 -97.01906 -93.97806 3.04099 1.99432 -94.67432 558.14089
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675.0000 -96.19818 -92.78805 3.41013 2.10172 -93.41813 614.03765
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680.0000 -97.10845 -93.86155 3.24689 2.08563 -93.60634 625.34212
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685.0000 -96.98463 -94.26535 2.71928 2.05671 -93.94454 603.14847
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690.0000 -98.48172 -94.62266 3.85905 2.00853 -94.50810 559.72574
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695.0000 -98.13576 -95.29928 2.83647 1.98539 -94.77877 532.76015
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700.0000 -97.45843 -94.26897 3.18946 1.96930 -94.96697 527.87339
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705.0000 -97.35536 -94.54560 2.80976 1.99989 -94.60913 574.18040
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710.0000 -97.07716 -93.94471 3.13244 2.03206 -94.23291 589.20420
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715.0000 -97.44718 -94.49559 2.95159 2.09368 -93.51215 635.96804
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720.0000 -96.96385 -93.04076 3.92309 2.06458 -93.85248 604.86226
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725.0000 -95.85463 -92.69362 3.16101 2.13149 -93.06991 660.43848
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730.0000 -97.42964 -94.28263 3.14701 2.04601 -94.06977 590.20762
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735.0000 -97.60481 -94.83049 2.77432 2.01959 -94.37876 589.72716
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740.0000 -97.27541 -94.06587 3.20953 2.02831 -94.27673 610.21548
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745.0000 -97.26404 -93.40247 3.86157 2.07889 -93.68516 648.48297
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750.0000 -97.38789 -93.89410 3.49379 2.05903 -93.91744 584.67685
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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) -1.37320 -1.14866 0.25507
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force_rgl> df(natom) 0.85493 -1.13629 -0.45898
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755.0000 -96.02265 -93.03305 2.98960 2.15527 -92.79177 662.37091
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760.0000 -96.18282 -92.88016 3.30265 2.17414 -92.57113 695.29572
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765.0000 -95.15150 -91.40360 3.74790 2.24682 -91.72108 739.11477
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770.0000 -96.28285 -91.70943 4.57342 2.21685 -92.07160 731.54916
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775.0000 -95.66433 -91.16037 4.50396 2.21066 -92.14393 712.26851
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780.0000 -96.73884 -92.66318 4.07566 2.20857 -92.16837 767.56814
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785.0000 -96.26077 -92.30286 3.95790 2.17180 -92.59853 708.56400
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790.0000 -96.50486 -93.37366 3.13120 2.13817 -92.99175 687.71451
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795.0000 -96.58443 -93.09639 3.48804 2.12252 -93.17483 639.68278
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800.0000 -95.98428 -92.54397 3.44031 2.15506 -92.79422 647.52170
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805.0000 -95.93469 -92.21312 3.72156 2.21273 -92.11973 698.00790
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810.0000 -96.14974 -91.94793 4.20181 2.19744 -92.29861 712.49974
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815.0000 -95.83547 -91.82624 4.00924 2.24484 -91.74416 785.01325
|
|
820.0000 -95.61827 -92.24683 3.37145 2.21794 -92.05883 730.62183
|
|
825.0000 -95.63899 -91.94259 3.69640 2.20718 -92.18471 664.35917
|
|
830.0000 -94.91223 -90.84650 4.06572 2.26754 -91.47871 748.80769
|
|
835.0000 -94.52736 -90.88948 3.63788 2.26790 -91.47442 765.04575
|
|
840.0000 -94.83105 -90.56913 4.26192 2.32489 -90.80795 817.33262
|
|
845.0000 -95.92553 -92.70301 3.22252 2.20783 -92.17702 702.20010
|
|
850.0000 -96.91485 -93.13075 3.78410 2.15740 -92.76693 678.46434
|
|
855.0000 -96.11414 -92.76012 3.35402 2.14468 -92.91566 664.99795
|
|
860.0000 -95.35845 -91.28426 4.07419 2.19849 -92.28627 711.05037
|
|
865.0000 -95.43343 -91.68423 3.74920 2.26361 -91.52467 748.31236
|
|
870.0000 -96.03509 -91.59875 4.43634 2.25946 -91.57314 732.91182
|
|
875.0000 -96.14612 -92.78553 3.36059 2.19432 -92.33506 718.83567
|
|
880.0000 -96.77757 -93.11643 3.66114 2.15262 -92.82278 673.21441
|
|
885.0000 -96.70212 -92.21851 4.48361 2.17505 -92.56041 689.74116
|
|
890.0000 -96.54285 -92.50514 4.03771 2.19708 -92.30283 702.86724
|
|
895.0000 -96.13984 -92.53211 3.60773 2.17749 -92.53197 711.27829
|
|
900.0000 -95.70038 -92.31902 3.38136 2.14479 -92.91443 676.74332
|
|
905.0000 -96.63286 -92.85767 3.77519 2.20161 -92.24981 746.47194
|
|
910.0000 -95.89140 -92.45824 3.43316 2.17217 -92.59411 697.53801
|
|
915.0000 -96.01731 -92.93721 3.08010 2.15155 -92.83531 674.49146
|
|
920.0000 -94.60901 -91.76520 2.84381 2.19060 -92.37856 701.89913
|
|
925.0000 -95.61506 -91.85925 3.75581 2.25463 -91.62967 765.54280
|
|
930.0000 -95.60718 -91.42210 4.18508 2.21989 -92.03605 717.03366
|
|
935.0000 -96.05209 -92.27938 3.77271 2.27354 -91.40851 783.34634
|
|
940.0000 -96.37748 -92.41228 3.96520 2.22630 -91.96106 736.34000
|
|
945.0000 -96.66767 -92.42373 4.24394 2.20327 -92.23035 719.80573
|
|
950.0000 -96.64489 -92.66253 3.98236 2.19178 -92.36473 734.48989
|
|
955.0000 -96.33006 -92.91164 3.41842 2.16726 -92.65155 707.45768
|
|
960.0000 -95.28492 -92.39225 2.89267 2.17461 -92.56555 713.49155
|
|
965.0000 -95.80343 -92.62481 3.17862 2.19761 -92.29664 711.23475
|
|
970.0000 -97.28980 -93.87260 3.41720 2.14183 -92.94898 675.41484
|
|
975.0000 -96.38474 -92.97271 3.41203 2.14403 -92.92325 679.65982
|
|
980.0000 -97.05370 -93.57284 3.48086 2.13934 -92.97816 663.50513
|
|
985.0000 -96.04939 -92.47103 3.57836 2.13302 -93.05199 673.57748
|
|
990.0000 -97.55939 -93.96394 3.59545 2.09982 -93.44041 660.96496
|
|
995.0000 -96.31438 -92.56069 3.75369 2.13962 -92.97480 674.81659
|
|
1000.0000 -97.16682 -93.15443 4.01239 2.18332 -92.46376 749.17869
|
|
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) 1.31655 1.36957 -2.25884
|
|
force_rgl> df(natom) 0.29167 -1.34526 0.14959
|
|
1005.0000 -96.55056 -92.53401 4.01655 2.16852 -92.63685 680.27963
|
|
1010.0000 -95.03368 -91.32757 3.70611 2.21304 -92.11618 699.14079
|
|
1015.0000 -95.46702 -91.07389 4.39313 2.30229 -91.07226 765.33670
|
|
1020.0000 -96.14299 -92.10323 4.03976 2.26248 -91.53789 769.62510
|
|
1025.0000 -95.29783 -91.27158 4.02625 2.25386 -91.63871 747.36674
|
|
1030.0000 -94.77990 -89.85228 4.92761 2.36604 -90.32667 843.96935
|
|
1035.0000 -94.48200 -90.91195 3.57005 2.36913 -90.29045 860.00521
|
|
1040.0000 -95.80743 -91.46617 4.34125 2.26163 -91.54781 775.91029
|
|
1045.0000 -96.04752 -91.18337 4.86415 2.32798 -90.77183 820.48514
|
|
1050.0000 -93.81490 -89.87346 3.94144 2.30567 -91.03276 790.43650
|
|
1055.0000 -94.96930 -90.83465 4.13465 2.39492 -89.98879 906.28034
|
|
1060.0000 -94.91868 -91.20150 3.71719 2.33372 -90.70461 815.15939
|
|
1065.0000 -94.69632 -90.10712 4.58920 2.34729 -90.54594 848.85902
|
|
1070.0000 -95.57508 -91.42543 4.14965 2.32951 -90.75390 810.00024
|
|
1075.0000 -95.53126 -91.92492 3.60634 2.27684 -91.36986 774.85972
|
|
1080.0000 -95.44634 -91.68684 3.75949 2.25801 -91.59012 737.71480
|
|
1085.0000 -95.14384 -90.43239 4.71145 2.29351 -91.17490 762.59068
|
|
1090.0000 -94.58025 -90.47042 4.10983 2.36237 -90.36951 860.68661
|
|
1095.0000 -95.62834 -91.97100 3.65734 2.30214 -91.07404 788.73089
|
|
1100.0000 -96.54981 -92.52945 4.02036 2.13287 -93.05379 688.68501
|
|
1105.0000 -95.41512 -92.42726 2.98786 2.22141 -92.01820 736.66301
|
|
1110.0000 -95.09574 -91.39742 3.69833 2.23765 -91.82831 771.16075
|
|
1115.0000 -95.94212 -91.07384 4.86828 2.30355 -91.05751 811.05898
|
|
1120.0000 -95.46298 -91.13294 4.33004 2.31387 -90.93678 819.11551
|
|
1125.0000 -95.37809 -91.80528 3.57281 2.22783 -91.94311 735.25292
|
|
1130.0000 -95.86153 -90.97606 4.88547 2.30433 -91.04836 766.48874
|
|
1135.0000 -94.41574 -89.84895 4.56678 2.38648 -90.08751 886.77845
|
|
1140.0000 -94.97251 -90.34416 4.62834 2.40537 -89.86661 897.66839
|
|
1145.0000 -94.26282 -90.22329 4.03952 2.37159 -90.26172 843.96560
|
|
1150.0000 -94.05199 -89.44775 4.60424 2.40408 -89.88176 881.50301
|
|
1155.0000 -94.89664 -90.13094 4.76570 2.43706 -89.49593 898.27310
|
|
1160.0000 -95.14251 -90.80758 4.33493 2.33950 -90.63706 823.56385
|
|
1165.0000 -96.26973 -92.15946 4.11026 2.27569 -91.38336 779.09385
|
|
1170.0000 -95.48647 -91.74033 3.74614 2.23949 -91.80673 775.98006
|
|
1175.0000 -93.72924 -89.93388 3.79537 2.28968 -91.21977 778.35854
|
|
1180.0000 -96.16159 -91.65392 4.50768 2.33059 -90.74126 824.21339
|
|
1185.0000 -95.43575 -91.44677 3.98898 2.29353 -91.17468 827.52473
|
|
1190.0000 -96.18719 -91.55599 4.63120 2.19116 -92.37206 697.93368
|
|
1195.0000 -95.66852 -91.12318 4.54533 2.26215 -91.54173 765.64860
|
|
1200.0000 -95.61692 -91.96261 3.65430 2.25831 -91.58664 780.36972
|
|
1205.0000 -96.11167 -92.74457 3.36710 2.21882 -92.04858 724.25827
|
|
1210.0000 -95.95028 -91.47667 4.47361 2.22197 -92.01172 741.45911
|
|
1215.0000 -94.80435 -91.12220 3.68215 2.29529 -91.15412 810.34562
|
|
1220.0000 -95.85508 -91.46215 4.39293 2.30571 -91.03221 779.93928
|
|
1225.0000 -95.90500 -91.82474 4.08026 2.29589 -91.14716 795.48738
|
|
1230.0000 -95.22430 -90.91507 4.30923 2.31153 -90.96413 795.23441
|
|
1235.0000 -95.53277 -91.41818 4.11459 2.36199 -90.37396 887.67280
|
|
1240.0000 -94.26277 -90.88442 3.37835 2.26937 -91.45725 702.19752
|
|
1245.0000 -95.01052 -90.55255 4.45797 2.31906 -90.87616 801.96918
|
|
1250.0000 -95.26470 -91.28016 3.98454 2.31532 -90.91984 802.46541
|
|
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) -1.24422 3.33890 -0.95230
|
|
force_rgl> df(natom) 2.76528 3.15811 1.26490
|
|
1255.0000 -95.37072 -90.30893 5.06179 2.42144 -89.67867 933.93679
|
|
1260.0000 -94.54479 -90.84114 3.70365 2.31191 -90.95975 784.44908
|
|
1265.0000 -92.89090 -88.63728 4.25362 2.40891 -89.82517 867.75841
|
|
1270.0000 -95.61728 -89.90420 5.71308 2.49145 -88.85988 949.37691
|
|
1275.0000 -93.63480 -89.56749 4.06732 2.43656 -89.50182 906.48756
|
|
1280.0000 -95.01890 -89.84369 5.17520 2.39618 -89.97410 873.27951
|
|
1285.0000 -93.92806 -89.54143 4.38663 2.43842 -89.48011 919.51794
|
|
1290.0000 -93.51075 -88.87889 4.63186 2.43052 -89.57245 900.99802
|
|
1295.0000 -92.34146 -87.71049 4.63097 2.56862 -87.95721 999.42482
|
|
1300.0000 -93.19745 -87.34833 5.84913 2.60279 -87.55756 1018.45971
|
|
1305.0000 -93.33652 -88.59663 4.73989 2.52999 -88.40907 972.84108
|
|
1310.0000 -94.89183 -89.64918 5.24265 2.46687 -89.14726 919.70151
|
|
1315.0000 -94.19050 -89.20837 4.98212 2.43066 -89.57082 870.31277
|
|
1320.0000 -94.17786 -89.03141 5.14645 2.45522 -89.28353 910.95615
|
|
1325.0000 -95.10415 -90.68108 4.42307 2.41013 -89.81094 917.04974
|
|
1330.0000 -93.05339 -88.24259 4.81080 2.40028 -89.92621 880.78343
|
|
1335.0000 -93.88842 -88.40705 5.48137 2.46287 -89.19408 946.41992
|
|
1340.0000 -92.94564 -87.21848 5.72716 2.55704 -88.09267 1003.07814
|
|
1345.0000 -94.13278 -87.85334 6.27944 2.59308 -87.67112 1050.03660
|
|
1350.0000 -95.30793 -90.60645 4.70148 2.41159 -89.79387 901.30893
|
|
1355.0000 -94.78773 -90.48760 4.30013 2.38878 -90.06068 886.12854
|
|
1360.0000 -94.38867 -90.22190 4.16677 2.36236 -90.36972 858.83479
|
|
1365.0000 -95.36771 -89.75607 5.61164 2.38502 -90.10460 893.81722
|
|
1370.0000 -93.90902 -89.65830 4.25071 2.42160 -89.67678 876.47127
|
|
1375.0000 -95.29023 -90.25739 5.03284 2.43252 -89.54910 927.30737
|
|
1380.0000 -94.23500 -90.17744 4.05755 2.37739 -90.19388 845.81673
|
|
1385.0000 -96.13615 -91.46033 4.67582 2.34804 -90.53713 876.83985
|
|
1390.0000 -94.35944 -89.18756 5.17189 2.36431 -90.34686 878.96282
|
|
1395.0000 -94.14682 -89.20203 4.94479 2.49274 -88.84473 921.30061
|
|
1400.0000 -95.97147 -91.06071 4.91077 2.37977 -90.16609 874.95607
|
|
1405.0000 -94.96354 -89.73168 5.23186 2.36472 -90.34202 886.21234
|
|
1410.0000 -93.94109 -88.34481 5.59628 2.48977 -88.87944 959.66170
|
|
1415.0000 -94.20686 -88.85881 5.34805 2.47517 -89.05028 948.35875
|
|
1420.0000 -94.33320 -90.54690 3.78630 2.40472 -89.87419 861.54882
|
|
1425.0000 -94.60275 -89.07857 5.52418 2.40725 -89.84458 891.06332
|
|
1430.0000 -94.13824 -89.41441 4.72383 2.45705 -89.26216 912.74205
|
|
1435.0000 -93.81309 -89.57183 4.24126 2.46064 -89.22020 930.34553
|
|
1440.0000 -94.05949 -89.95608 4.10341 2.38123 -90.14896 858.23911
|
|
1445.0000 -94.07555 -89.71646 4.35909 2.42919 -89.58799 890.98626
|
|
1450.0000 -94.56143 -90.31428 4.24715 2.37744 -90.19325 851.44423
|
|
1455.0000 -95.63952 -90.98693 4.65259 2.32759 -90.77638 826.38823
|
|
1460.0000 -94.13701 -90.34060 3.79641 2.31829 -90.88508 816.36659
|
|
1465.0000 -95.09622 -90.49287 4.60334 2.38826 -90.06676 905.89807
|
|
1470.0000 -93.88934 -88.82712 5.06222 2.41319 -89.77518 906.70321
|
|
1475.0000 -95.69743 -90.14539 5.55204 2.39043 -90.04138 878.78675
|
|
1480.0000 -93.21662 -88.22743 4.98919 2.43060 -89.57157 859.05597
|
|
1485.0000 -94.43077 -89.73546 4.69530 2.46627 -89.15434 895.70456
|
|
1490.0000 -94.28741 -89.54280 4.74461 2.40051 -89.92344 842.83870
|
|
1495.0000 -94.84564 -90.96537 3.88027 2.33068 -90.74015 826.15162
|
|
1500.0000 -95.53990 -90.93884 4.60106 2.34373 -90.58761 849.84361
|
|
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) 4.86617 0.15142 1.67890
|
|
force_rgl> df(natom) 0.28720 -1.19683 -2.22476
|
|
1505.0000 -94.09058 -90.17095 3.91963 2.37965 -90.16741 884.83605
|
|
1510.0000 -94.53753 -90.31588 4.22165 2.36963 -90.28467 877.74660
|
|
1515.0000 -94.63964 -89.37342 5.26621 2.39025 -90.04347 892.45149
|
|
1520.0000 -94.24646 -88.78969 5.45677 2.44099 -89.44999 910.22765
|
|
1525.0000 -92.89422 -88.11341 4.78080 2.50346 -88.71934 960.42653
|
|
1530.0000 -93.55183 -87.53196 6.01986 2.58257 -87.79406 1040.94546
|
|
1535.0000 -91.64402 -85.86155 5.78247 2.64452 -87.06948 1065.60191
|
|
1540.0000 -92.65473 -87.18876 5.46597 2.73652 -85.99348 1144.91908
|
|
1545.0000 -92.06814 -86.12720 5.94094 2.76470 -85.66389 1170.94478
|
|
1550.0000 -90.63004 -85.27011 5.35993 2.78960 -85.37261 1150.45914
|
|
1555.0000 -92.63714 -86.81099 5.82615 2.65809 -86.91075 1092.31767
|
|
1560.0000 -92.76257 -87.21744 5.54513 2.62505 -87.29725 1034.67448
|
|
1565.0000 -91.88583 -85.89327 5.99256 2.70877 -86.31809 1080.04405
|
|
1570.0000 -92.43588 -85.79882 6.63706 2.73605 -85.99891 1130.19817
|
|
1575.0000 -90.25820 -84.75137 5.50683 2.76503 -85.66007 1180.59773
|
|
1580.0000 -93.37402 -88.52111 4.85291 2.67359 -86.72952 1071.20151
|
|
1585.0000 -94.52222 -89.67495 4.84727 2.46638 -89.15304 914.21697
|
|
1590.0000 -93.34520 -87.98836 5.35685 2.53334 -88.36991 1008.16969
|
|
1595.0000 -92.37634 -87.14988 5.22646 2.61943 -87.36301 1040.42080
|
|
1600.0000 -93.02939 -86.17746 6.85193 2.67220 -86.74579 1101.31133
|
|
1605.0000 -91.57429 -85.66150 5.91279 2.69129 -86.52252 1103.38529
|
|
1610.0000 -93.05248 -86.20204 6.85044 2.80124 -85.23653 1179.43878
|
|
1615.0000 -91.91870 -86.66041 5.25829 2.67527 -86.70982 1095.25136
|
|
1620.0000 -92.96995 -87.27457 5.69538 2.68644 -86.57924 1081.97523
|
|
1625.0000 -93.58422 -88.08783 5.49639 2.57624 -87.86806 976.13794
|
|
1630.0000 -93.94707 -88.29768 5.64939 2.58065 -87.81656 1017.09429
|
|
1635.0000 -95.74590 -90.04800 5.69790 2.41159 -89.79393 889.62824
|
|
1640.0000 -94.68885 -90.21890 4.46996 2.39277 -90.01398 880.70264
|
|
1645.0000 -93.87022 -89.56375 4.30647 2.42861 -89.59485 944.11306
|
|
1650.0000 -95.00730 -89.53225 5.47505 2.49933 -88.76761 932.80345
|
|
1655.0000 -93.19938 -88.49899 4.70040 2.47053 -89.10454 957.29070
|
|
1660.0000 -92.85985 -87.91305 4.94680 2.54830 -88.19491 1017.06816
|
|
1665.0000 -92.85210 -87.39045 5.46164 2.53803 -88.31500 1002.14448
|
|
1670.0000 -93.26178 -88.24813 5.01365 2.58321 -87.78657 1009.84172
|
|
1675.0000 -92.98665 -87.90741 5.07924 2.55136 -88.15914 998.40667
|
|
1680.0000 -95.58336 -89.37136 6.21200 2.47004 -89.11022 945.55350
|
|
1685.0000 -94.27370 -88.60737 5.66633 2.51832 -88.54560 979.30074
|
|
1690.0000 -93.01804 -88.18186 4.83618 2.51455 -88.58967 962.90980
|
|
1695.0000 -93.68085 -88.90256 4.77829 2.52269 -88.49446 935.05749
|
|
1700.0000 -94.29198 -89.29383 4.99815 2.45013 -89.34313 951.85459
|
|
1705.0000 -92.84303 -87.06857 5.77445 2.53837 -88.31109 1008.73386
|
|
1710.0000 -92.69480 -87.13015 5.56465 2.63676 -87.16023 1073.30281
|
|
1715.0000 -92.38633 -87.57684 4.80949 2.60576 -87.52280 1025.20770
|
|
1720.0000 -93.48152 -88.96645 4.51507 2.54135 -88.27622 999.95534
|
|
1725.0000 -93.79390 -87.85494 5.93896 2.52726 -88.44095 1010.65162
|
|
1730.0000 -93.59429 -87.69172 5.90257 2.61143 -87.45652 1021.26871
|
|
1735.0000 -93.08657 -87.89788 5.18869 2.59665 -87.62945 1054.43543
|
|
1740.0000 -92.84064 -87.79356 5.04708 2.57478 -87.88518 1016.78567
|
|
1745.0000 -92.76038 -88.34674 4.41365 2.61118 -87.45948 1078.78922
|
|
1750.0000 -93.94929 -89.22319 4.72611 2.53908 -88.30275 995.92842
|
|
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) 2.78546 1.34684 1.38904
|
|
force_rgl> df(natom) 1.08049 1.27076 -5.37949
|
|
1755.0000 -91.80205 -87.69422 4.10784 2.53092 -88.39821 935.34569
|
|
1760.0000 -93.38946 -86.02086 7.36861 2.64027 -87.11920 1065.59847
|
|
1765.0000 -91.50744 -86.40364 5.10379 2.75086 -85.82575 1089.40674
|
|
1770.0000 -92.04087 -87.05702 4.98385 2.74826 -85.85617 1122.51044
|
|
1775.0000 -91.00057 -86.75396 4.24661 2.65771 -86.91523 1073.96596
|
|
1780.0000 -93.97795 -86.61261 7.36534 2.65881 -86.90232 1125.15065
|
|
1785.0000 -92.61129 -85.25732 7.35397 2.74870 -85.85103 1164.34804
|
|
1790.0000 -92.53195 -85.96881 6.56314 2.80089 -85.24057 1195.23264
|
|
1795.0000 -92.30732 -86.89277 5.41455 2.74353 -85.91144 1152.61768
|
|
1800.0000 -92.19843 -86.65272 5.54571 2.68620 -86.58206 1116.42968
|
|
1805.0000 -92.34917 -87.29547 5.05370 2.69275 -86.50537 1122.05663
|
|
1810.0000 -94.77377 -88.64213 6.13164 2.54053 -88.28576 994.71723
|
|
1815.0000 -94.14493 -88.34309 5.80184 2.52243 -88.49749 1004.47927
|
|
1820.0000 -92.50401 -87.55503 4.94898 2.55941 -88.06500 1039.68474
|
|
1825.0000 -93.76333 -87.74510 6.01822 2.57602 -87.87071 1008.52552
|
|
1830.0000 -90.51887 -85.56806 4.95081 2.62301 -87.32114 1047.60928
|
|
1835.0000 -91.80444 -86.60617 5.19826 2.74609 -85.88157 1155.72880
|
|
1840.0000 -92.37982 -87.23942 5.14040 2.67461 -86.71762 1070.31102
|
|
1845.0000 -91.93590 -86.07256 5.86334 2.61937 -87.36370 1057.81085
|
|
1850.0000 -92.64780 -86.78792 5.85988 2.74684 -85.87272 1175.06279
|
|
1855.0000 -92.58859 -86.18132 6.40727 2.69206 -86.51350 1122.29338
|
|
1860.0000 -91.84685 -85.90017 5.94668 2.66886 -86.78479 1080.74677
|
|
1865.0000 -92.24487 -86.87497 5.36990 2.66099 -86.87691 1076.62066
|
|
1870.0000 -90.91562 -85.65741 5.25821 2.68176 -86.63394 1076.19961
|
|
1875.0000 -90.78199 -85.13694 5.64504 2.77409 -85.55405 1130.54897
|
|
1880.0000 -91.62377 -85.12671 6.49706 2.81850 -85.03458 1196.98910
|
|
1885.0000 -94.10152 -88.29669 5.80483 2.70733 -86.33491 1088.03234
|
|
1890.0000 -92.69128 -88.37024 4.32104 2.61024 -87.47050 1069.63916
|
|
1895.0000 -92.54543 -87.59874 4.94669 2.60237 -87.56253 1042.94395
|
|
1900.0000 -90.03244 -84.08813 5.94432 2.73806 -85.97544 1177.45349
|
|
1905.0000 -92.03018 -86.44886 5.58132 2.86505 -84.49021 1251.88096
|
|
1910.0000 -91.88435 -86.57659 5.30775 2.67494 -86.71369 1090.67543
|
|
1915.0000 -93.32287 -86.86123 6.46164 2.66348 -86.84777 1100.02577
|
|
1920.0000 -91.83360 -87.00748 4.82612 2.70043 -86.41557 1125.32618
|
|
1925.0000 -93.34924 -86.67646 6.67278 2.65852 -86.90580 1074.52337
|
|
1930.0000 -92.19142 -88.27629 3.91513 2.53279 -88.37627 958.44322
|
|
1935.0000 -92.59674 -87.34468 5.25206 2.58168 -87.80454 1005.75334
|
|
1940.0000 -93.24115 -86.50264 6.73850 2.65139 -86.98921 1084.88339
|
|
1945.0000 -92.51812 -85.02864 7.48948 2.80919 -85.14352 1247.29745
|
|
1950.0000 -91.45039 -84.13409 7.31629 2.85169 -84.64647 1281.18377
|
|
1955.0000 -91.31411 -84.24454 7.06957 2.96191 -83.35723 1329.90971
|
|
1960.0000 -90.49984 -82.90834 7.59150 2.90682 -84.00159 1279.95089
|
|
1965.0000 -92.67389 -85.96524 6.70866 2.80772 -85.16076 1229.68257
|
|
1970.0000 -91.88621 -86.98410 4.90211 2.66383 -86.84361 1050.24269
|
|
1975.0000 -92.92845 -86.83746 6.09099 2.64932 -87.01339 1062.94616
|
|
1980.0000 -92.81978 -87.49973 5.32005 2.57940 -87.83117 1047.45917
|
|
1985.0000 -92.35106 -86.37300 5.97807 2.67240 -86.74342 1074.29578
|
|
1990.0000 -94.09124 -89.35974 4.73150 2.58603 -87.75364 1011.93605
|
|
1995.0000 -93.59826 -87.53806 6.06021 2.55394 -88.12896 1041.90599
|
|
2000.0000 -91.36589 -86.28685 5.07904 2.66561 -86.82278 1088.49470
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 36.5463201 [s].
|
|
main_MD> Deallocating global variables
|