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_84.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 = 84 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: 84 8400
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main_MD> Size of nv and nvoiz: 84 8400
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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 = 84
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 7.6916157587564468E-002 -1.4388013776450662E-003 5.6736864534693086E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31879369719746070 0.32325221656385189 0.29762368069535344 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) 0.09249 -1.32524 0.37452
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force_rgl> df(natom) -2.15695 -0.15879 0.45542
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preparo> THERMALIZATION PROCESS AT 305.73432057032653
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -213.32834751221063 2.8668902725638232 -216.19523778477446 3.7917473110419311E-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= 406.00000000000000
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main_MD> interactions number 1 at Temperature= 406.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.23481 -1.66849 -2.10896
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force_rgl> df(natom) 0.89799 0.45208 1.62266
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5.0000 -215.68936 -211.55797 4.13139 1.85163 -212.28533 355.72815
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10.0000 -215.52373 -211.10965 4.41408 1.89854 -211.38562 397.81736
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15.0000 -215.37259 -210.76501 4.60757 1.91989 -210.97621 409.76755
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20.0000 -215.80508 -211.71976 4.08532 1.90061 -211.34587 398.42059
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25.0000 -216.12470 -212.21488 3.90982 1.88083 -211.72532 382.21281
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30.0000 -215.95568 -212.35328 3.60241 1.83930 -212.52188 345.90383
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35.0000 -215.16361 -211.50999 3.65362 1.88125 -211.71725 378.67366
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40.0000 -215.85275 -211.08808 4.76467 1.92064 -210.96176 413.22497
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45.0000 -216.16749 -211.07798 5.08951 1.92315 -210.91368 410.10475
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50.0000 -215.24456 -211.36182 3.88274 1.91743 -211.02341 408.89372
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55.0000 -215.88737 -211.71625 4.17111 1.88667 -211.61335 384.50018
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60.0000 -214.98830 -209.70311 5.28520 1.94303 -210.53227 431.42689
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65.0000 -215.44959 -210.03715 5.41244 1.98351 -209.75599 461.95531
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70.0000 -216.00730 -211.17551 4.83179 1.91737 -211.02442 412.45748
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75.0000 -214.99848 -210.29464 4.70384 1.94969 -210.40466 432.89658
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80.0000 -214.60498 -210.03636 4.56863 1.98592 -209.70969 451.31419
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85.0000 -214.14587 -209.53321 4.61266 1.98060 -209.81176 433.79286
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90.0000 -214.67971 -210.46378 4.21592 1.94430 -210.50801 414.40107
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95.0000 -214.32711 -210.27184 4.05526 1.94840 -210.42925 408.04470
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100.0000 -215.08349 -210.41923 4.66427 1.95922 -210.22171 410.68929
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105.0000 -215.11947 -211.04614 4.07333 1.92696 -210.84060 388.58709
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110.0000 -215.39142 -210.82434 4.56709 1.92699 -210.83988 394.91843
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115.0000 -214.88885 -210.54363 4.34521 1.94784 -210.44003 404.16778
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120.0000 -214.86732 -209.88824 4.97908 1.94450 -210.50421 405.38011
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125.0000 -214.14697 -209.63676 4.51021 1.96104 -210.18695 418.17582
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130.0000 -214.75794 -210.28454 4.47340 1.97079 -209.99981 421.42867
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135.0000 -215.82205 -211.58947 4.23258 1.92565 -210.86575 398.04942
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140.0000 -215.39633 -211.25822 4.13812 1.90800 -211.20424 385.75054
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145.0000 -214.90265 -210.75302 4.14963 1.92749 -210.83038 394.57800
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150.0000 -214.77144 -209.50119 5.27025 1.96247 -210.15945 431.90348
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155.0000 -215.61897 -211.06693 4.55204 1.93309 -210.72299 405.37437
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160.0000 -215.65512 -211.29185 4.36326 1.92284 -210.91953 397.35168
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165.0000 -215.64489 -210.99118 4.65371 1.89912 -211.37453 378.51362
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170.0000 -215.23071 -211.07282 4.15789 1.90321 -211.29615 382.05003
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175.0000 -214.63504 -210.39668 4.23837 1.92654 -210.84854 400.33775
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180.0000 -215.24697 -210.23991 5.00706 1.97075 -210.00056 433.94315
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185.0000 -215.45590 -211.28934 4.16656 1.90677 -211.22786 384.05367
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190.0000 -214.55157 -210.54109 4.01048 1.91878 -210.99749 383.33801
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195.0000 -214.65760 -210.93589 3.72171 1.95373 -210.32710 416.93599
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200.0000 -215.87724 -212.26711 3.61014 1.88621 -211.62213 370.89121
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205.0000 -215.90169 -211.38942 4.51227 1.88961 -211.55689 372.07401
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210.0000 -215.16771 -210.90110 4.26662 1.90929 -211.17937 387.79284
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215.0000 -213.96296 -209.45248 4.51048 1.94716 -210.45313 412.73137
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220.0000 -214.56202 -209.22173 5.34029 2.00057 -209.42875 453.48607
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225.0000 -214.21103 -209.81382 4.39720 2.00573 -209.32977 461.58945
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230.0000 -214.72570 -209.77607 4.94963 1.99527 -209.53036 448.26721
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235.0000 -213.75944 -209.38294 4.37651 1.98071 -209.80959 436.89709
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240.0000 -215.12685 -210.01749 5.10936 1.98519 -209.72365 432.61339
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245.0000 -214.83102 -209.74181 5.08920 1.97271 -209.96300 439.16022
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250.0000 -215.21712 -210.10365 5.11346 1.96527 -210.10569 429.84282
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MELTING PROCESS: loop number 2 T-loop= 506.00000000000000
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main_MD> interactions number 2 at Temperature= 506.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.12157 -0.90749 3.77218
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force_rgl> df(natom) 2.31075 0.05250 0.55040
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255.0000 -213.21292 -207.15880 6.05412 2.01805 -209.09349 462.91422
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260.0000 -213.04710 -207.47948 5.56762 2.11629 -207.20922 535.91327
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265.0000 -213.41929 -208.26847 5.15082 2.06384 -208.21519 502.05392
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270.0000 -213.44261 -208.30931 5.13330 2.03280 -208.81061 490.15172
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275.0000 -212.39333 -207.37060 5.02273 2.09131 -207.68820 516.08228
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280.0000 -213.14012 -206.91682 6.22330 2.12069 -207.12483 553.21860
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285.0000 -213.29550 -207.37916 5.91634 2.09354 -207.64550 532.53511
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290.0000 -213.42666 -207.98816 5.43850 2.08623 -207.78563 525.57221
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295.0000 -213.08962 -207.68252 5.40709 2.08688 -207.77331 485.29186
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300.0000 -213.06639 -206.55594 6.51045 2.13679 -206.81589 530.49325
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305.0000 -212.04326 -206.26633 5.77694 2.14513 -206.65599 523.38124
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310.0000 -212.01714 -207.35814 4.65900 2.11827 -207.17114 485.18021
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315.0000 -211.63512 -206.08927 5.54586 2.14039 -206.74693 503.34149
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320.0000 -211.91504 -206.20955 5.70548 2.15365 -206.49253 497.81261
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325.0000 -211.14335 -205.77527 5.36808 2.17707 -206.04343 510.81313
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330.0000 -211.12487 -205.73796 5.38691 2.21900 -205.23924 537.85565
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335.0000 -211.46102 -205.25718 6.20384 2.19341 -205.72993 525.87299
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340.0000 -210.66383 -206.16817 4.49565 2.19115 -205.77338 513.08966
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345.0000 -211.23688 -205.18941 6.04747 2.20149 -205.57503 516.46203
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350.0000 -211.81185 -206.52072 5.29113 2.23424 -204.94694 531.48558
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355.0000 -211.96918 -206.72778 5.24140 2.15592 -206.44898 509.20764
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360.0000 -212.61239 -206.70227 5.91012 2.15233 -206.51786 507.64231
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365.0000 -212.64871 -205.75767 6.89104 2.16582 -206.25914 543.96695
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370.0000 -211.36991 -205.47704 5.89287 2.17889 -206.00853 562.49454
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375.0000 -212.66821 -205.44912 7.21909 2.17336 -206.11449 562.09240
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380.0000 -213.06282 -206.64272 6.42009 2.17499 -206.08323 583.22071
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385.0000 -213.37000 -208.49351 4.87649 2.08555 -207.79874 518.68730
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390.0000 -213.88621 -208.86272 5.02349 2.05140 -208.45367 487.91577
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395.0000 -213.10095 -208.11335 4.98760 2.05980 -208.29256 480.55765
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400.0000 -214.00045 -207.85746 6.14299 2.07875 -207.92928 502.17496
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405.0000 -214.22616 -209.10453 5.12163 2.05068 -208.46766 481.89204
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410.0000 -213.71229 -208.19915 5.51314 2.04481 -208.58009 475.56545
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415.0000 -213.69439 -208.08997 5.60441 2.04834 -208.51243 484.90657
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420.0000 -214.40961 -209.40901 5.00060 2.05891 -208.30964 490.89677
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425.0000 -212.96569 -208.01895 4.94675 2.04976 -208.48530 479.78221
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430.0000 -212.78570 -207.79742 4.98828 2.09492 -207.61909 501.03106
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435.0000 -213.38298 -207.49153 5.89145 2.07671 -207.96836 498.10809
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440.0000 -213.80116 -208.80142 4.99974 2.06872 -208.12153 503.21451
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445.0000 -214.24509 -209.03075 5.21433 2.02940 -208.87581 472.95066
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450.0000 -214.29521 -209.51913 4.77608 2.00832 -209.28011 465.01859
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455.0000 -213.82115 -209.22358 4.59757 2.01596 -209.13342 476.01949
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460.0000 -215.39333 -209.47902 5.91431 1.99587 -209.51880 463.33316
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465.0000 -213.61943 -207.71894 5.90049 2.03484 -208.77141 497.95235
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470.0000 -213.65780 -207.85687 5.80093 2.06223 -208.24599 507.02167
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475.0000 -212.66361 -206.93019 5.73342 2.09551 -207.60775 514.57742
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480.0000 -212.17067 -206.42071 5.74996 2.11913 -207.15468 508.42013
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485.0000 -212.45421 -207.54388 4.91033 2.14962 -206.56997 527.86396
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490.0000 -212.63694 -207.27069 5.36625 2.14721 -206.61608 530.70231
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495.0000 -212.13022 -206.22167 5.90854 2.17238 -206.13325 543.33124
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500.0000 -213.56044 -207.44074 6.11969 2.13873 -206.77882 526.87886
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MELTING PROCESS: loop number 3 T-loop= 606.00000000000000
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main_MD> interactions number 3 at Temperature= 606.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.38979 0.88363 -1.63925
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force_rgl> df(natom) 1.36592 2.78835 1.09721
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505.0000 -212.30624 -206.20957 6.09667 2.16156 -206.34085 549.37917
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510.0000 -211.64225 -205.92429 5.71796 2.18503 -205.89062 575.01063
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515.0000 -211.82213 -206.20121 5.62092 2.16338 -206.30597 548.59209
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520.0000 -210.09462 -204.00327 6.09135 2.23503 -204.93165 577.80489
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525.0000 -209.93491 -203.68003 6.25488 2.30108 -203.66492 620.57799
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530.0000 -209.97228 -202.81407 7.15822 2.28997 -203.87786 611.32349
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535.0000 -210.45497 -205.01020 5.44477 2.26353 -204.38498 626.23487
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540.0000 -210.79888 -203.97776 6.82111 2.23712 -204.89164 612.43427
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545.0000 -211.80362 -205.42729 6.37633 2.22245 -205.17305 576.95590
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550.0000 -211.08716 -205.34732 5.73983 2.20451 -205.51718 587.11168
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555.0000 -211.88892 -205.14063 6.74829 2.24552 -204.73050 605.12336
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560.0000 -210.02003 -204.46136 5.55868 2.23755 -204.88339 567.15924
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565.0000 -209.78540 -203.73075 6.05465 2.30770 -203.53784 609.17272
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570.0000 -211.06905 -203.56671 7.50234 2.29743 -203.73483 624.51120
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575.0000 -210.33021 -203.99397 6.33624 2.31159 -203.46320 630.93632
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580.0000 -210.30363 -203.60104 6.70258 2.29312 -203.81753 610.34431
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585.0000 -211.07586 -204.65486 6.42100 2.25235 -204.59958 579.11669
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590.0000 -210.74504 -204.56483 6.18021 2.28406 -203.99131 595.43317
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595.0000 -211.13090 -205.16526 5.96564 2.20947 -205.42202 529.61463
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600.0000 -209.93132 -204.06075 5.87057 2.25240 -204.59846 561.72175
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605.0000 -210.65096 -203.88630 6.76466 2.25568 -204.53555 573.09360
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610.0000 -209.80298 -203.13339 6.66959 2.30408 -203.60730 605.70002
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615.0000 -210.64055 -204.02731 6.61324 2.29904 -203.70397 577.88614
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620.0000 -209.78534 -203.69483 6.09051 2.28608 -203.95257 579.37872
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625.0000 -209.67293 -203.65866 6.01426 2.29826 -203.71891 584.46109
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630.0000 -209.61809 -202.95240 6.66569 2.33402 -203.03314 601.79623
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635.0000 -209.70648 -202.63060 7.07588 2.35219 -202.68448 617.70246
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640.0000 -210.20359 -203.03125 7.17234 2.32743 -203.15937 614.81570
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645.0000 -210.78515 -204.90880 5.87635 2.28542 -203.96527 577.52799
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650.0000 -210.40674 -204.57201 5.83473 2.26847 -204.29026 585.20483
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655.0000 -211.51389 -204.96181 6.55208 2.22383 -205.14652 554.70834
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660.0000 -210.32584 -204.21061 6.11523 2.26042 -204.44471 588.07088
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665.0000 -211.55598 -203.36226 8.19372 2.31570 -203.38440 641.31952
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670.0000 -210.38385 -203.46853 6.91532 2.30580 -203.57425 645.06103
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675.0000 -208.94460 -202.13114 6.81345 2.32220 -203.25968 607.26350
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680.0000 -207.98335 -200.18151 7.80184 2.42626 -201.26389 676.30982
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685.0000 -208.04545 -201.10653 6.93892 2.45584 -200.69647 701.48134
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690.0000 -210.31732 -203.43157 6.88575 2.35163 -202.69528 643.22829
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695.0000 -209.95631 -203.32180 6.63451 2.31058 -203.48263 592.52851
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700.0000 -209.57587 -202.44825 7.12762 2.34314 -202.85822 632.91655
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705.0000 -209.99296 -202.77394 7.21902 2.37121 -202.31977 643.14833
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710.0000 -209.75443 -203.39909 6.35534 2.32723 -203.16324 625.29785
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715.0000 -212.42603 -206.11706 6.30898 2.20461 -205.51510 545.94190
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720.0000 -211.29792 -206.05126 5.24666 2.18690 -205.85485 521.51886
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725.0000 -210.00757 -202.88029 7.12728 2.25964 -204.45965 591.89103
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730.0000 -209.49502 -203.69734 5.79769 2.30642 -203.56241 624.83923
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735.0000 -210.38954 -203.58564 6.80390 2.27300 -204.20339 584.80078
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740.0000 -209.96169 -203.51842 6.44328 2.31164 -203.46230 616.15885
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745.0000 -210.34456 -204.02327 6.32129 2.28275 -204.01644 588.18494
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750.0000 -211.00958 -203.44026 7.56932 2.28278 -204.01593 607.99823
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MELTING PROCESS: loop number 4 T-loop= 706.00000000000000
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main_MD> interactions number 4 at Temperature= 706.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.64949 0.38268 -0.01750
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force_rgl> df(natom) 0.81627 3.37252 1.35291
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755.0000 -209.22837 -202.30953 6.91884 2.32287 -203.24691 635.18900
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760.0000 -208.09146 -201.45669 6.63477 2.37644 -202.21949 661.52479
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765.0000 -208.59678 -200.30382 8.29296 2.45420 -200.72805 733.48844
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770.0000 -208.73551 -200.75678 7.97873 2.42558 -201.27684 691.05974
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775.0000 -207.31810 -198.72625 8.59185 2.51303 -199.59957 745.25675
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780.0000 -208.31994 -200.71775 7.60219 2.50860 -199.68465 744.68977
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785.0000 -207.97096 -200.01053 7.96043 2.49773 -199.89312 746.94713
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790.0000 -207.78835 -199.28365 8.50470 2.51676 -199.52809 745.55340
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795.0000 -208.26778 -201.55655 6.71123 2.45471 -200.71826 716.74410
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800.0000 -209.68507 -201.80976 7.87531 2.38491 -202.05697 681.26090
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805.0000 -209.20403 -201.58558 7.61844 2.37902 -202.16988 672.80397
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810.0000 -207.91968 -200.51056 7.40912 2.45225 -200.76542 710.36567
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815.0000 -207.64998 -199.94326 7.70673 2.44341 -200.93487 711.33318
|
|
820.0000 -208.64309 -199.19917 9.44392 2.50663 -199.72243 744.67498
|
|
825.0000 -208.41488 -200.32290 8.09198 2.47831 -200.26548 708.02370
|
|
830.0000 -206.85140 -198.58713 8.26428 2.52916 -199.29017 747.18579
|
|
835.0000 -208.13515 -200.29226 7.84289 2.51906 -199.48397 748.70048
|
|
840.0000 -208.09198 -199.80975 8.28223 2.47757 -200.27972 713.13452
|
|
845.0000 -207.75118 -199.94161 7.80957 2.52068 -199.45296 754.48163
|
|
850.0000 -208.24941 -200.53189 7.71752 2.50847 -199.68709 727.23594
|
|
855.0000 -208.29046 -201.72726 6.56320 2.43812 -201.03637 686.83929
|
|
860.0000 -207.79995 -199.57306 8.22690 2.45635 -200.68668 714.12420
|
|
865.0000 -207.63901 -199.47980 8.15921 2.54835 -198.92216 766.75049
|
|
870.0000 -207.33926 -198.58534 8.75392 2.54107 -199.06171 759.87241
|
|
875.0000 -206.62573 -199.52382 7.10191 2.53411 -199.19535 742.61637
|
|
880.0000 -207.69114 -199.96058 7.73056 2.49292 -199.98537 718.91363
|
|
885.0000 -207.89215 -200.86433 7.02782 2.44847 -200.83796 701.53016
|
|
890.0000 -207.54370 -199.78383 7.75987 2.46405 -200.53898 702.55374
|
|
895.0000 -207.69839 -200.08627 7.61212 2.49458 -199.95344 739.05929
|
|
900.0000 -209.52705 -202.42537 7.10168 2.40198 -201.72964 665.77473
|
|
905.0000 -208.53716 -201.67268 6.86448 2.36356 -202.46642 646.85857
|
|
910.0000 -208.76764 -201.99758 6.77006 2.41820 -201.41846 705.57202
|
|
915.0000 -207.67124 -199.93060 7.74063 2.43426 -201.11038 671.10444
|
|
920.0000 -208.17917 -201.34265 6.83652 2.46929 -200.43861 720.30981
|
|
925.0000 -209.47056 -202.80575 6.66481 2.43167 -201.16018 662.97727
|
|
930.0000 -208.71089 -200.92705 7.78384 2.40688 -201.63562 653.25141
|
|
935.0000 -209.29682 -201.26832 8.02850 2.43861 -201.02707 697.88052
|
|
940.0000 -207.72010 -198.35560 9.36450 2.49229 -199.99737 730.98318
|
|
945.0000 -209.30912 -202.02754 7.28158 2.53280 -199.22042 739.51806
|
|
950.0000 -209.06724 -201.51792 7.54931 2.41351 -201.50844 668.72910
|
|
955.0000 -208.51022 -200.32810 8.18211 2.41889 -201.40521 695.26097
|
|
960.0000 -208.38044 -201.62857 6.75187 2.45286 -200.75370 714.02324
|
|
965.0000 -208.28349 -201.31255 6.97094 2.41047 -201.56669 702.82705
|
|
970.0000 -207.16120 -199.41267 7.74853 2.48161 -200.20222 734.73295
|
|
975.0000 -208.79713 -199.91423 8.88290 2.50862 -199.68413 736.21362
|
|
980.0000 -207.68890 -200.60238 7.08651 2.46615 -200.49876 700.63749
|
|
985.0000 -208.58768 -201.55594 7.03174 2.41958 -201.39204 669.87270
|
|
990.0000 -206.02728 -197.96109 8.06619 2.49976 -199.85414 740.73771
|
|
995.0000 -206.84831 -198.69235 8.15596 2.58175 -198.28149 762.82601
|
|
1000.0000 -207.49355 -199.78013 7.71342 2.52553 -199.35985 752.93584
|
|
MELTING PROCESS: loop number 5 T-loop= 806.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 806.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.39485 1.79530 -3.90779
|
|
force_rgl> df(natom) -2.14366 -3.54290 1.01525
|
|
1005.0000 -207.15869 -199.14314 8.01555 2.54835 -198.92226 747.94726
|
|
1010.0000 -205.57386 -197.61674 7.95712 2.58342 -198.24950 776.38596
|
|
1015.0000 -206.32147 -197.24554 9.07593 2.59966 -197.93803 754.83996
|
|
1020.0000 -208.06315 -200.50585 7.55730 2.52903 -199.29274 705.73205
|
|
1025.0000 -206.31445 -199.02770 7.28675 2.52728 -199.32626 738.90754
|
|
1030.0000 -206.63851 -197.31317 9.32533 2.56118 -198.67614 759.10603
|
|
1035.0000 -203.44105 -194.85770 8.58335 2.67929 -196.41066 842.09543
|
|
1040.0000 -205.21282 -196.43122 8.78160 2.71364 -195.75191 859.48156
|
|
1045.0000 -206.62906 -197.88035 8.74871 2.68206 -196.35762 854.85667
|
|
1050.0000 -206.05608 -196.48356 9.57251 2.62776 -197.39916 804.00949
|
|
1055.0000 -205.53389 -196.50434 9.02955 2.66060 -196.76926 845.44418
|
|
1060.0000 -206.78810 -196.58984 10.19826 2.65103 -196.95269 832.80556
|
|
1065.0000 -206.92926 -197.04339 9.88587 2.63897 -197.18404 830.68480
|
|
1070.0000 -206.20551 -196.81132 9.39418 2.67952 -196.40623 850.00692
|
|
1075.0000 -205.62939 -194.92027 10.70912 2.63428 -197.27394 816.57465
|
|
1080.0000 -207.50706 -197.63912 9.86794 2.69692 -196.07252 876.11337
|
|
1085.0000 -207.24915 -198.53293 8.71622 2.60313 -197.87146 798.08038
|
|
1090.0000 -205.67313 -196.90774 8.76539 2.60791 -197.77976 795.79013
|
|
1095.0000 -206.14590 -197.16559 8.98031 2.66635 -196.65899 816.01661
|
|
1100.0000 -206.07386 -197.12157 8.95229 2.64191 -197.12757 818.69842
|
|
1105.0000 -205.27123 -197.34270 7.92852 2.66919 -196.60444 868.74777
|
|
1110.0000 -204.73358 -195.41540 9.31818 2.68996 -196.20614 820.72311
|
|
1115.0000 -205.63057 -196.61105 9.01952 2.69215 -196.16413 870.70755
|
|
1120.0000 -205.52038 -196.77836 8.74202 2.68729 -196.25718 850.42584
|
|
1125.0000 -205.99553 -196.22561 9.76992 2.68418 -196.31702 842.47817
|
|
1130.0000 -205.42053 -196.95485 8.46568 2.63764 -197.20952 815.29277
|
|
1135.0000 -206.29406 -197.44457 8.84949 2.63576 -197.24564 808.84116
|
|
1140.0000 -206.81474 -198.19372 8.62102 2.60049 -197.92206 793.40524
|
|
1145.0000 -205.29616 -196.74940 8.54676 2.60931 -197.75298 797.64986
|
|
1150.0000 -207.04100 -198.62897 8.41203 2.56206 -198.65921 781.65812
|
|
1155.0000 -207.66055 -197.81351 9.84704 2.56880 -198.52992 766.47568
|
|
1160.0000 -205.35712 -195.99749 9.35964 2.63658 -197.22981 810.06196
|
|
1165.0000 -205.46396 -196.63174 8.83222 2.65250 -196.92458 813.11353
|
|
1170.0000 -205.95517 -196.04731 9.90786 2.67958 -196.40512 832.88087
|
|
1175.0000 -206.11310 -197.63475 8.47835 2.65988 -196.78293 842.74111
|
|
1180.0000 -206.59463 -198.29663 8.29800 2.58690 -198.18283 798.42652
|
|
1185.0000 -205.32825 -197.20759 8.12067 2.57674 -198.37769 792.20351
|
|
1190.0000 -207.40236 -196.91267 10.48970 2.70080 -195.99812 866.12455
|
|
1195.0000 -206.60922 -198.36035 8.24888 2.62982 -197.35955 835.54883
|
|
1200.0000 -205.35001 -196.28473 9.06528 2.61080 -197.72437 812.10523
|
|
1205.0000 -206.66914 -198.11994 8.54920 2.65589 -196.85960 849.90197
|
|
1210.0000 -207.26919 -197.69031 9.57889 2.58739 -198.17333 783.29137
|
|
1215.0000 -207.43254 -199.21497 8.21757 2.57535 -198.40429 771.26961
|
|
1220.0000 -206.60494 -199.06605 7.53888 2.54721 -198.94410 750.20740
|
|
1225.0000 -205.47539 -196.38406 9.09133 2.60260 -197.88173 788.30031
|
|
1230.0000 -206.37967 -197.71618 8.66349 2.70214 -195.97245 876.42915
|
|
1235.0000 -206.13168 -198.17521 7.95648 2.59837 -197.96273 786.68885
|
|
1240.0000 -205.99047 -196.20948 9.78099 2.61144 -197.71211 804.00132
|
|
1245.0000 -205.17200 -197.11510 8.05690 2.65599 -196.85760 836.36495
|
|
1250.0000 -206.86981 -197.66858 9.20123 2.63517 -197.25693 806.24744
|
|
MELTING PROCESS: loop number 6 T-loop= 906.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 906.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.65566 -2.05547 1.55427
|
|
force_rgl> df(natom) -2.20238 4.29747 -0.51719
|
|
1255.0000 -204.18704 -194.60531 9.58173 2.72594 -195.51598 890.22414
|
|
1260.0000 -205.12612 -195.06879 10.05733 2.74645 -195.12262 883.54220
|
|
1265.0000 -203.49022 -194.36181 9.12841 2.80780 -193.94591 930.93532
|
|
1270.0000 -203.78216 -194.73794 9.04422 2.78217 -194.43755 919.10426
|
|
1275.0000 -204.05303 -194.51921 9.53382 2.78215 -194.43793 905.62658
|
|
1280.0000 -203.47673 -194.62762 8.84911 2.76930 -194.68426 886.10308
|
|
1285.0000 -202.98846 -193.98789 9.00057 2.82464 -193.62287 924.53062
|
|
1290.0000 -205.51673 -194.65971 10.85702 2.82428 -193.62980 905.66519
|
|
1295.0000 -204.39613 -194.53377 9.86237 2.78159 -194.44852 917.83332
|
|
1300.0000 -203.91381 -193.28729 10.62653 2.81688 -193.77180 943.34691
|
|
1305.0000 -202.51559 -192.74253 9.77307 2.78975 -194.29199 921.11132
|
|
1310.0000 -204.87683 -196.21141 8.66541 2.77070 -194.65740 885.58219
|
|
1315.0000 -206.42578 -196.19558 10.23020 2.72817 -195.47323 880.15034
|
|
1320.0000 -207.24339 -197.37389 9.86950 2.70439 -195.92926 867.75858
|
|
1325.0000 -205.01740 -195.19217 9.82523 2.74360 -195.17727 891.78763
|
|
1330.0000 -203.91833 -194.88821 9.03012 2.76209 -194.82266 911.81292
|
|
1335.0000 -205.12446 -196.40302 8.72144 2.67835 -196.42869 853.27308
|
|
1340.0000 -202.76639 -193.69282 9.07357 2.76136 -194.83655 871.15074
|
|
1345.0000 -204.84526 -195.53532 9.30995 2.79063 -194.27526 885.87451
|
|
1350.0000 -206.42681 -196.43670 9.99010 2.70053 -196.00335 845.51666
|
|
1355.0000 -204.78074 -194.05400 10.72674 2.69460 -196.11698 868.28891
|
|
1360.0000 -202.15637 -192.52821 9.62816 2.81932 -193.72499 946.02511
|
|
1365.0000 -203.57451 -193.38191 10.19260 2.83013 -193.51761 943.99295
|
|
1370.0000 -204.48862 -194.66172 9.82690 2.76809 -194.70749 897.25055
|
|
1375.0000 -203.98091 -193.83471 10.14620 2.80517 -193.99630 929.88045
|
|
1380.0000 -204.24614 -193.91846 10.32767 2.74391 -195.17123 888.92105
|
|
1385.0000 -204.43730 -193.75652 10.68078 2.78976 -194.29197 942.12041
|
|
1390.0000 -203.71145 -193.81516 9.89629 2.80937 -193.91571 918.98794
|
|
1395.0000 -203.77489 -194.28205 9.49285 2.81784 -193.75334 946.16500
|
|
1400.0000 -204.40437 -193.60675 10.79762 2.76473 -194.77194 896.17359
|
|
1405.0000 -203.80735 -193.31318 10.49417 2.85827 -192.97793 949.69981
|
|
1410.0000 -204.15227 -193.27967 10.87260 2.86397 -192.86850 952.77137
|
|
1415.0000 -203.68925 -193.84439 9.84486 2.79711 -194.15096 927.43311
|
|
1420.0000 -203.97508 -192.45982 11.51526 2.77623 -194.55130 905.54003
|
|
1425.0000 -203.57533 -192.70453 10.87080 2.86192 -192.90791 973.57802
|
|
1430.0000 -204.73256 -195.21882 9.51375 2.78070 -194.46557 907.80620
|
|
1435.0000 -204.66544 -195.64246 9.02297 2.78575 -194.36876 892.10312
|
|
1440.0000 -204.49256 -196.60777 7.88479 2.72580 -195.51870 870.42385
|
|
1445.0000 -204.97172 -195.32351 9.64821 2.71739 -195.67998 880.67428
|
|
1450.0000 -203.70699 -193.95058 9.75641 2.76950 -194.68043 900.90325
|
|
1455.0000 -204.51462 -194.49839 10.01623 2.79439 -194.20315 917.06750
|
|
1460.0000 -204.13065 -193.84658 10.28407 2.75759 -194.90897 890.11731
|
|
1465.0000 -204.50121 -194.68572 9.81549 2.77002 -194.67055 910.58142
|
|
1470.0000 -202.71293 -194.03033 8.68260 2.76253 -194.81412 866.28204
|
|
1475.0000 -204.81172 -195.93629 8.87544 2.70171 -195.98073 861.54787
|
|
1480.0000 -204.53752 -195.59035 8.94717 2.73588 -195.32535 895.26104
|
|
1485.0000 -205.41492 -195.36133 10.05359 2.71989 -195.63194 875.52168
|
|
1490.0000 -205.06704 -195.46625 9.60079 2.76360 -194.79367 921.08838
|
|
1495.0000 -204.60173 -195.10855 9.49318 2.71624 -195.70204 875.43178
|
|
1500.0000 -205.22437 -195.23595 9.98842 2.70937 -195.83382 878.63349
|
|
MELTING PROCESS: loop number 7 T-loop= 1006.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1006.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.42278 0.60205 -1.99196
|
|
force_rgl> df(natom) 1.42466 3.69347 -0.66851
|
|
1505.0000 -204.12801 -194.61592 9.51209 2.73673 -195.30902 887.71564
|
|
1510.0000 -204.56346 -193.92191 10.64155 2.82207 -193.67216 959.70875
|
|
1515.0000 -201.43506 -192.98411 8.45095 2.82795 -193.55939 947.77321
|
|
1520.0000 -203.95690 -193.71434 10.24257 2.87837 -192.59240 968.75532
|
|
1525.0000 -203.29244 -192.46843 10.82400 2.86076 -192.93003 965.39254
|
|
1530.0000 -202.40416 -193.73332 8.67084 2.87032 -192.74664 966.06556
|
|
1535.0000 -203.29372 -192.58365 10.71008 2.86842 -192.78321 960.18193
|
|
1540.0000 -203.81597 -192.51072 11.30525 2.89063 -192.35710 1003.74310
|
|
1545.0000 -201.82291 -191.70645 10.11646 2.93935 -191.42264 1005.40903
|
|
1550.0000 -203.86278 -193.92501 9.93777 2.93234 -191.55713 995.37664
|
|
1555.0000 -201.10640 -190.19602 10.91038 2.92681 -191.66325 1020.17044
|
|
1560.0000 -200.38562 -186.44733 13.93829 3.11611 -188.03244 1143.80010
|
|
1565.0000 -200.08789 -188.57675 11.51114 3.13964 -187.58117 1142.05569
|
|
1570.0000 -201.10841 -189.24860 11.85981 3.07191 -188.88017 1113.17789
|
|
1575.0000 -202.79160 -192.08257 10.70903 2.94296 -191.35340 1037.20092
|
|
1580.0000 -202.55010 -192.33470 10.21540 2.91391 -191.91058 987.11413
|
|
1585.0000 -203.28147 -193.39120 9.89027 2.88297 -192.50414 957.51339
|
|
1590.0000 -202.85528 -191.47694 11.37834 2.85675 -193.00705 952.05690
|
|
1595.0000 -201.06552 -189.92691 11.13861 3.00456 -190.17198 1046.56228
|
|
1600.0000 -201.36704 -192.18754 9.17951 2.94165 -191.37864 1010.79974
|
|
1605.0000 -203.48324 -191.75084 11.73240 2.91488 -191.89213 993.96687
|
|
1610.0000 -203.50280 -192.46941 11.03339 2.91240 -191.93967 1023.19846
|
|
1615.0000 -203.42373 -192.89229 10.53143 2.89360 -192.30024 1002.69044
|
|
1620.0000 -202.68649 -193.48835 9.19815 2.81144 -193.87613 928.29492
|
|
1625.0000 -201.39676 -189.15061 12.24615 2.96245 -190.97971 1027.96960
|
|
1630.0000 -202.43359 -191.21344 11.22015 2.94910 -191.23568 1001.59168
|
|
1635.0000 -202.97562 -190.65695 12.31867 2.98615 -190.52508 1026.26390
|
|
1640.0000 -202.33330 -192.45075 9.88256 2.89658 -192.24304 975.16729
|
|
1645.0000 -202.82038 -192.29659 10.52379 2.87222 -192.71032 975.89583
|
|
1650.0000 -201.40192 -191.15919 10.24272 2.90501 -192.08128 981.84778
|
|
1655.0000 -202.77060 -192.57104 10.19956 2.90151 -192.14858 996.81731
|
|
1660.0000 -203.18017 -192.56462 10.61554 2.89882 -192.20006 970.01235
|
|
1665.0000 -202.32333 -190.77982 11.54351 2.92282 -191.73973 1006.11485
|
|
1670.0000 -201.04047 -192.41109 8.62938 2.90199 -192.13935 962.01240
|
|
1675.0000 -202.03966 -191.36928 10.67039 2.93006 -191.60097 989.86823
|
|
1680.0000 -201.60016 -190.42292 11.17724 2.94666 -191.28245 1027.41093
|
|
1685.0000 -203.49641 -192.16317 11.33324 3.00939 -190.07940 1076.56911
|
|
1690.0000 -202.84476 -191.16906 11.67571 2.94455 -191.32292 999.51535
|
|
1695.0000 -199.26278 -188.43308 10.82970 3.04448 -189.40623 1072.94750
|
|
1700.0000 -201.38093 -190.66545 10.71548 3.08065 -188.71255 1095.51834
|
|
1705.0000 -202.77810 -190.71729 12.06082 2.93846 -191.43982 998.57082
|
|
1710.0000 -200.49277 -188.65713 11.83563 3.05553 -189.19442 1074.42270
|
|
1715.0000 -201.78345 -190.18938 11.59407 3.00549 -190.15405 1052.74166
|
|
1720.0000 -200.82698 -187.62424 13.20275 3.03868 -189.51748 1090.81417
|
|
1725.0000 -202.65976 -190.14326 12.51650 3.06217 -189.06706 1089.20623
|
|
1730.0000 -203.35674 -192.72175 10.63498 2.87180 -192.71835 971.23417
|
|
1735.0000 -200.04897 -189.35734 10.69163 2.91649 -191.86126 1020.10100
|
|
1740.0000 -202.94311 -190.90976 12.03335 3.03034 -189.67744 1065.17041
|
|
1745.0000 -203.73630 -190.99292 12.74338 2.98177 -190.60918 1024.06442
|
|
1750.0000 -198.99229 -188.77552 10.21677 2.94831 -191.25089 1004.70603
|
|
MELTING PROCESS: loop number 8 T-loop= 1106.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1106.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.93581 1.30994 -2.04616
|
|
force_rgl> df(natom) -0.15169 -2.83193 -0.72030
|
|
1755.0000 -199.71686 -187.86381 11.85305 3.10079 -188.32628 1134.21623
|
|
1760.0000 -201.92555 -189.40176 12.52379 3.10801 -188.18771 1115.17630
|
|
1765.0000 -199.49973 -187.38250 12.11722 3.10594 -188.22754 1137.15144
|
|
1770.0000 -198.05903 -185.95650 12.10253 3.15303 -187.32435 1121.45786
|
|
1775.0000 -200.94591 -187.88696 13.05895 3.24050 -185.64652 1179.02421
|
|
1780.0000 -199.90322 -188.96962 10.93360 3.13639 -187.64351 1117.09552
|
|
1785.0000 -199.40562 -188.49880 10.90682 3.11689 -188.01755 1105.85521
|
|
1790.0000 -201.73617 -189.38325 12.35292 3.03554 -189.57770 1029.80974
|
|
1795.0000 -198.81047 -186.91169 11.89878 3.12953 -187.77505 1113.83512
|
|
1800.0000 -199.51861 -187.86666 11.65195 3.17339 -186.93383 1144.31619
|
|
1805.0000 -201.05984 -188.19178 12.86806 3.15547 -187.27752 1147.98763
|
|
1810.0000 -200.08226 -188.80086 11.28139 3.19446 -186.52971 1185.42227
|
|
1815.0000 -201.18792 -188.34544 12.84248 3.00776 -190.11051 1064.38488
|
|
1820.0000 -198.41756 -186.63264 11.78492 3.10402 -188.26436 1109.01180
|
|
1825.0000 -199.45554 -187.20135 12.25419 3.18257 -186.75780 1151.36666
|
|
1830.0000 -199.39758 -188.16312 11.23446 3.16536 -187.08782 1144.69489
|
|
1835.0000 -200.61388 -188.46159 12.15228 3.06225 -189.06556 1070.65844
|
|
1840.0000 -200.43063 -187.39102 13.03961 3.11052 -188.13963 1129.23807
|
|
1845.0000 -198.02767 -186.25084 11.77683 3.15833 -187.22260 1131.70568
|
|
1850.0000 -199.39589 -188.13695 11.25895 3.20351 -186.35614 1152.39081
|
|
1855.0000 -201.64172 -189.87566 11.76605 3.08828 -188.56626 1091.75329
|
|
1860.0000 -201.77545 -189.87911 11.89634 3.02037 -189.86876 1060.23053
|
|
1865.0000 -200.73654 -188.90042 11.83612 3.07290 -188.86112 1106.71963
|
|
1870.0000 -201.32222 -187.23139 14.09083 3.08592 -188.61156 1134.70667
|
|
1875.0000 -200.61943 -190.00632 10.61311 3.05541 -189.19666 1111.28925
|
|
1880.0000 -199.82887 -186.66811 13.16076 3.08483 -188.63247 1107.95358
|
|
1885.0000 -199.60605 -188.23039 11.37566 3.12997 -187.76668 1134.58254
|
|
1890.0000 -200.68766 -189.84484 10.84282 3.07274 -188.86432 1073.19079
|
|
1895.0000 -198.63583 -188.57990 10.05593 3.03127 -189.65972 1047.21651
|
|
1900.0000 -198.77569 -186.43646 12.33922 3.12561 -187.85029 1135.82030
|
|
1905.0000 -199.47794 -186.03302 13.44493 3.09128 -188.50874 1106.07423
|
|
1910.0000 -201.14290 -189.74540 11.39750 3.14778 -187.42495 1128.04811
|
|
1915.0000 -201.38169 -190.07247 11.30922 3.02159 -189.84527 1071.71008
|
|
1920.0000 -203.10454 -190.65252 12.45203 2.99857 -190.28688 1048.15752
|
|
1925.0000 -200.76000 -188.50568 12.25433 3.05895 -189.12867 1092.65386
|
|
1930.0000 -197.80875 -186.29189 11.51686 3.10115 -188.31931 1115.04604
|
|
1935.0000 -199.49596 -187.62243 11.87353 3.15223 -187.33954 1147.93391
|
|
1940.0000 -198.64691 -187.55789 11.08903 3.12526 -187.85697 1126.59693
|
|
1945.0000 -203.04755 -189.96444 13.08310 3.06572 -188.99900 1092.68028
|
|
1950.0000 -201.63400 -188.80644 12.82756 3.08855 -188.56107 1135.85807
|
|
1955.0000 -201.57384 -189.46101 12.11283 3.01761 -189.92171 1081.12322
|
|
1960.0000 -201.68673 -189.77641 11.91032 3.03094 -189.66591 1055.60712
|
|
1965.0000 -199.61343 -187.24043 12.37300 3.05154 -189.27090 1066.15185
|
|
1970.0000 -199.13269 -188.09540 11.03728 3.10636 -188.21942 1130.57360
|
|
1975.0000 -200.83331 -189.06163 11.77169 3.09497 -188.43783 1103.51779
|
|
1980.0000 -200.22316 -189.04950 11.17366 3.07177 -188.88281 1095.93369
|
|
1985.0000 -200.55395 -188.08310 12.47085 3.06639 -188.98609 1086.99699
|
|
1990.0000 -202.13969 -189.75203 12.38767 3.10862 -188.17604 1129.86624
|
|
1995.0000 -203.02728 -190.09235 12.93493 3.01339 -190.00268 1063.70724
|
|
2000.0000 -201.05500 -189.67790 11.37710 2.98036 -190.63617 1026.01337
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 33.1911241 [s].
|
|
main_MD> Deallocating global variables
|