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_87.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 = 87 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: 87 8700
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main_MD> Size of nv and nvoiz: 87 8700
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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 = 87
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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> 8.4863956713946823E-002 -1.5887337460496913E-002 5.1128046149759979E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31045620503802518 0.32374212425404941 0.29723068836765953 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) 0.30307 -0.59944 0.99125
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force_rgl> df(natom) 1.60654 2.59136 -0.39525
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preparo> THERMALIZATION PROCESS AT 302.32074270689765
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -221.35129069788621 3.1697851389021214 -224.52107583678833 3.7907402110709916E-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) -4.91133 -2.17754 -3.11529
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force_rgl> df(natom) 0.49673 0.55369 0.39239
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5.0000 -223.96447 -219.86118 4.10330 1.84231 -220.47771 336.60931
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10.0000 -222.92180 -218.12897 4.79283 1.90798 -219.18844 386.96732
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15.0000 -223.25202 -219.10131 4.15071 1.92504 -218.85342 396.43193
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20.0000 -223.40285 -219.70124 3.70161 1.91009 -219.14694 382.86535
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25.0000 -222.92916 -219.32494 3.60421 1.89788 -219.38663 373.19137
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30.0000 -222.52809 -218.93065 3.59743 1.91688 -219.01353 390.24302
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35.0000 -223.53888 -218.86418 4.67470 1.94651 -218.43185 410.46499
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40.0000 -222.31949 -217.79611 4.52338 1.95175 -218.32894 415.80560
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45.0000 -222.77218 -218.47030 4.30188 1.95793 -218.20757 415.42723
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50.0000 -223.59570 -218.95907 4.63663 1.90345 -219.27735 373.51525
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55.0000 -222.89320 -218.10483 4.78837 1.96298 -218.10848 420.84233
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60.0000 -223.38010 -219.39372 3.98638 1.96539 -218.06108 408.36608
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65.0000 -222.88143 -218.40592 4.47551 1.92807 -218.79384 396.57733
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70.0000 -223.00000 -217.80405 5.19596 1.96594 -218.05033 428.78571
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75.0000 -222.73252 -218.14553 4.58699 1.96750 -218.01970 426.57357
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80.0000 -222.71334 -217.84445 4.86889 1.98743 -217.62837 440.11089
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85.0000 -222.39348 -217.88278 4.51070 1.97522 -217.86827 428.89437
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90.0000 -222.59518 -218.43594 4.15924 1.96648 -218.03976 419.44932
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95.0000 -222.75105 -218.50749 4.24356 1.94052 -218.54952 404.13803
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100.0000 -222.66183 -218.82569 3.83614 1.93701 -218.61831 399.74399
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105.0000 -223.70267 -219.53126 4.17141 1.90764 -219.19510 375.52365
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110.0000 -223.24918 -219.14303 4.10614 1.89134 -219.51502 363.19941
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115.0000 -223.03464 -218.60684 4.42781 1.92976 -218.76082 392.48185
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120.0000 -222.30963 -218.26582 4.04381 1.94839 -218.39501 408.18709
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125.0000 -222.94978 -218.65123 4.29854 1.95997 -218.16760 414.72983
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130.0000 -223.28305 -219.35123 3.93182 1.92146 -218.92363 385.38623
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135.0000 -223.54397 -218.79160 4.75237 1.91122 -219.12471 377.65051
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140.0000 -222.77062 -218.10139 4.66924 1.95100 -218.34361 404.89557
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145.0000 -223.35917 -219.02715 4.33202 1.93993 -218.56111 402.43903
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150.0000 -223.39982 -219.10605 4.29377 1.92670 -218.82090 389.19135
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155.0000 -222.94905 -218.60450 4.34456 1.92944 -218.76709 386.48780
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160.0000 -222.29351 -218.33455 3.95896 1.92519 -218.85056 386.10679
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165.0000 -222.75467 -218.46770 4.28697 1.94954 -218.37233 407.08955
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170.0000 -222.90124 -217.88562 5.01562 1.97261 -217.91935 426.61437
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175.0000 -223.07909 -218.53838 4.54070 1.94243 -218.51194 395.26246
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180.0000 -222.88749 -218.95422 3.93327 1.93495 -218.65883 390.68105
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185.0000 -223.03457 -218.55173 4.48284 1.93306 -218.69599 388.31473
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190.0000 -223.31422 -219.05463 4.25959 1.93126 -218.73125 387.51472
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195.0000 -222.54455 -219.08448 3.46007 1.91602 -219.03058 370.18604
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200.0000 -222.12665 -217.94153 4.18512 1.95603 -218.24494 396.25648
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205.0000 -222.45296 -217.30018 5.15278 1.99499 -217.47994 431.89235
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210.0000 -222.73286 -217.32070 5.41216 1.99768 -217.42718 441.66823
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215.0000 -222.80155 -217.88618 4.91538 1.97787 -217.81620 423.65386
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220.0000 -222.18386 -217.73445 4.44941 1.97170 -217.93721 420.68871
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225.0000 -222.83617 -218.17559 4.66058 1.95679 -218.23010 401.05449
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230.0000 -222.83197 -218.98639 3.84558 1.93384 -218.68068 392.91342
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235.0000 -222.21512 -218.00921 4.20591 1.95496 -218.26602 407.63960
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240.0000 -223.48467 -218.81416 4.67051 1.92887 -218.77817 386.58891
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245.0000 -223.29876 -218.66620 4.63256 1.96414 -218.08580 416.15889
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250.0000 -223.38299 -218.97410 4.40889 1.92161 -218.92083 379.06657
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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) 3.26692 0.88525 0.40567
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force_rgl> df(natom) 0.11077 2.33109 1.46258
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255.0000 -221.69566 -217.13772 4.55794 1.97553 -217.86210 428.88822
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260.0000 -220.80527 -215.00956 5.79572 2.06509 -216.10361 492.25161
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265.0000 -220.90917 -215.53540 5.37377 2.09702 -215.47667 498.80968
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270.0000 -221.15385 -215.96411 5.18974 2.06015 -216.20070 484.27770
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275.0000 -221.69314 -215.48974 6.20341 2.10574 -215.30556 515.62703
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280.0000 -221.82990 -215.43021 6.39968 2.10217 -215.37558 524.75237
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285.0000 -220.92492 -215.30596 5.61896 2.10815 -215.25822 538.47256
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290.0000 -220.77404 -216.05464 4.71940 2.08744 -215.66489 514.27513
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295.0000 -222.28513 -217.48614 4.79899 2.03415 -216.71115 467.27394
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300.0000 -220.68037 -215.84222 4.83815 2.02778 -216.83625 462.95657
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305.0000 -221.07338 -215.01240 6.06098 2.10879 -215.24567 515.92343
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310.0000 -219.53033 -214.08476 5.44557 2.15464 -214.34531 529.25345
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315.0000 -219.73675 -213.72264 6.01411 2.17463 -213.95292 545.36763
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320.0000 -221.44485 -214.68536 6.75949 2.15932 -214.25356 555.29406
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325.0000 -221.33106 -215.90800 5.42306 2.08547 -215.70341 528.85210
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330.0000 -221.93952 -215.79790 6.14162 2.06086 -216.18677 514.91014
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335.0000 -222.18343 -216.84818 5.33525 2.04700 -216.45883 505.62409
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340.0000 -222.57058 -216.97135 5.59923 2.02072 -216.97472 493.04498
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345.0000 -222.35625 -217.30776 5.04850 2.01329 -217.12076 487.35395
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350.0000 -221.97808 -216.66202 5.31606 2.03977 -216.60070 506.27215
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355.0000 -222.49016 -216.59371 5.89645 2.03576 -216.67955 497.10883
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360.0000 -220.91154 -214.38537 6.52618 2.08473 -215.71809 505.15112
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365.0000 -220.71262 -214.92923 5.78338 2.15057 -214.42540 535.96620
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370.0000 -220.61037 -215.99375 4.61662 2.10289 -215.36157 499.78635
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375.0000 -221.64654 -215.77129 5.87525 2.06417 -216.12167 480.82365
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380.0000 -221.26640 -215.57558 5.69083 2.07930 -215.82464 500.93872
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385.0000 -221.43395 -215.63646 5.79749 2.08380 -215.73624 482.88076
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390.0000 -221.36028 -216.43911 4.92117 2.06025 -216.19861 461.27614
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395.0000 -221.75210 -216.53128 5.22082 2.07019 -216.00344 471.42467
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400.0000 -220.08465 -214.85972 5.22493 2.12145 -214.99702 504.69905
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405.0000 -221.33625 -215.78738 5.54887 2.09849 -215.44777 511.52605
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410.0000 -221.80074 -215.80933 5.99141 2.08407 -215.73093 493.06489
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415.0000 -221.11145 -215.90340 5.20804 2.07370 -215.93457 484.62203
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420.0000 -221.88274 -216.40486 5.47788 2.04737 -216.45157 475.72998
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425.0000 -220.94981 -215.53831 5.41150 2.10086 -215.40131 510.22523
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430.0000 -221.87724 -216.26619 5.61105 2.06969 -216.01327 494.03535
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435.0000 -221.54418 -215.69519 5.84899 2.07106 -215.98638 488.18171
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440.0000 -220.88678 -215.55317 5.33361 2.08132 -215.78502 489.85963
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445.0000 -220.44053 -215.57697 4.86357 2.09723 -215.47262 509.35277
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450.0000 -221.72556 -215.94863 5.77693 2.08423 -215.72779 502.03020
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455.0000 -220.91478 -214.66549 6.24929 2.12023 -215.02105 535.92162
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460.0000 -221.39906 -215.06082 6.33824 2.10812 -215.25871 513.30634
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465.0000 -221.69785 -215.68671 6.01114 2.10464 -215.32717 532.09115
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470.0000 -221.37185 -214.97614 6.39571 2.09500 -215.51629 521.78374
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475.0000 -220.53898 -214.89296 5.64602 2.12716 -214.88495 524.26547
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480.0000 -221.76955 -216.05566 5.71389 2.08108 -215.78976 494.22522
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485.0000 -220.55217 -215.76989 4.78228 2.08893 -215.63550 506.25158
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490.0000 -222.21639 -216.13171 6.08468 2.06560 -216.09353 496.05825
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495.0000 -221.76225 -216.54974 5.21251 2.06489 -216.10751 497.75905
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500.0000 -221.99412 -216.13599 5.85813 2.06955 -216.01616 499.12901
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MELTING PROCESS: loop number 3 T-loop= 603.00000000000000
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main_MD> interactions number 3 at Temperature= 603.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.07974 1.12478 1.27076
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force_rgl> df(natom) 0.41506 -0.93366 -0.19102
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505.0000 -220.98329 -213.97124 7.01204 2.10321 -215.35516 522.42895
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510.0000 -220.51367 -213.64526 6.86841 2.17764 -213.89383 578.67225
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515.0000 -220.34999 -214.02791 6.32208 2.18662 -213.71742 573.24684
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520.0000 -219.96285 -213.58300 6.37985 2.18755 -213.69929 577.65409
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525.0000 -219.44065 -212.89776 6.54289 2.20000 -213.45478 594.33258
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530.0000 -219.37714 -213.40892 5.96822 2.22808 -212.90343 610.17449
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535.0000 -220.68396 -213.99963 6.68434 2.19045 -213.64240 575.22603
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540.0000 -218.85980 -212.57186 6.28794 2.20822 -213.29348 557.18499
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545.0000 -218.78568 -212.65827 6.12741 2.21893 -213.08319 584.80860
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550.0000 -219.15704 -212.70659 6.45045 2.28787 -211.72949 645.98607
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555.0000 -219.82233 -213.39257 6.42976 2.23469 -212.77369 601.67502
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560.0000 -218.58677 -212.31322 6.27355 2.23125 -212.84113 567.08421
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565.0000 -219.61410 -213.36040 6.25370 2.24181 -212.63382 583.93133
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570.0000 -219.23775 -213.48546 5.75229 2.21452 -213.16975 543.94381
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575.0000 -218.80931 -212.69164 6.11766 2.24372 -212.59639 545.42024
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580.0000 -219.96877 -211.91205 8.05672 2.25650 -212.34549 570.54441
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585.0000 -219.27448 -212.24658 7.02790 2.28255 -211.83393 617.43303
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590.0000 -219.17681 -212.01603 7.16078 2.27129 -212.05509 591.77996
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595.0000 -218.75074 -211.84393 6.90681 2.24973 -212.47833 586.00679
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600.0000 -218.33877 -212.09387 6.24490 2.27264 -212.02851 593.21737
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605.0000 -217.76455 -211.48664 6.27791 2.31722 -211.15322 617.17094
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610.0000 -219.65061 -212.08889 7.56172 2.27869 -211.90981 598.68889
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615.0000 -218.89922 -212.31028 6.58894 2.26679 -212.14337 591.47680
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620.0000 -217.65577 -211.14144 6.51433 2.25282 -212.41773 572.93730
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625.0000 -217.87187 -211.09076 6.78111 2.30854 -211.32368 620.18418
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630.0000 -219.00354 -211.65581 7.34773 2.26576 -212.16362 574.14430
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635.0000 -218.38534 -211.89266 6.49268 2.26872 -212.10552 608.71068
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640.0000 -219.10445 -212.12085 6.98360 2.29522 -211.58518 623.77040
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645.0000 -217.62833 -211.02911 6.59922 2.33622 -210.78018 618.95011
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650.0000 -218.58954 -210.46128 8.12827 2.34915 -210.52637 627.68600
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655.0000 -217.81412 -210.11432 7.69979 2.38492 -209.82402 654.22554
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660.0000 -217.40948 -211.33963 6.06985 2.35419 -210.42747 616.00057
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665.0000 -217.44413 -210.74004 6.70409 2.29897 -211.51154 599.56307
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670.0000 -218.01292 -210.33858 7.67434 2.34204 -210.66590 621.63814
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675.0000 -216.89419 -209.80948 7.08472 2.37376 -210.04317 628.75747
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680.0000 -216.76291 -209.75886 7.00405 2.38909 -209.74215 657.76457
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685.0000 -218.53320 -212.12333 6.40987 2.29560 -211.57769 579.14309
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690.0000 -217.24927 -211.35928 5.88999 2.26624 -212.15422 566.40864
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695.0000 -216.60164 -210.12048 6.48116 2.32255 -211.04853 594.34661
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700.0000 -217.54750 -210.40202 7.14548 2.37170 -210.08363 629.63657
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705.0000 -216.98744 -209.24876 7.73868 2.36180 -210.27790 622.95704
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710.0000 -217.25808 -209.98682 7.27126 2.37443 -210.02991 635.78228
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715.0000 -219.13441 -211.16755 7.96686 2.31482 -211.20038 601.73123
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720.0000 -217.98201 -212.44734 5.53468 2.28612 -211.76386 592.36159
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725.0000 -218.63747 -212.35306 6.28441 2.24355 -212.59965 568.63047
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730.0000 -218.43688 -212.55181 5.88507 2.23192 -212.82801 570.19635
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735.0000 -217.34323 -210.57811 6.76512 2.28188 -211.84722 596.88641
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740.0000 -218.03620 -211.68041 6.35579 2.31311 -211.23389 610.94418
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745.0000 -217.94966 -211.08011 6.86955 2.32116 -211.07589 599.55862
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750.0000 -216.93637 -210.86673 6.06964 2.30578 -211.37798 579.70690
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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) -1.46867 2.28511 1.45079
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force_rgl> df(natom) -1.22198 0.74974 2.08341
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755.0000 -217.00147 -208.90115 8.10032 2.39074 -209.70987 645.13831
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760.0000 -217.24688 -209.42371 7.82317 2.42356 -209.06544 685.14034
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765.0000 -216.94091 -209.42969 7.51122 2.44195 -208.70437 686.74544
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770.0000 -216.78874 -208.73981 8.04892 2.43609 -208.81939 679.92821
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775.0000 -215.15572 -207.59167 7.56405 2.47386 -208.07771 687.28210
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780.0000 -216.25400 -208.81663 7.43737 2.47923 -207.97242 711.94864
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785.0000 -214.21805 -206.05977 8.15828 2.54899 -206.60271 767.38444
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790.0000 -215.19105 -208.05120 7.13985 2.51680 -207.23463 732.90167
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795.0000 -214.45721 -206.79943 7.65778 2.51168 -207.33520 723.14894
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800.0000 -215.41171 -206.94736 8.46435 2.50384 -207.48920 701.90564
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805.0000 -216.38360 -208.31664 8.06697 2.45440 -208.45994 701.72611
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810.0000 -215.72607 -207.18910 8.53697 2.46073 -208.33556 691.41080
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|
815.0000 -216.11325 -209.21153 6.90172 2.45894 -208.37069 692.23228
|
|
820.0000 -217.15474 -209.07831 8.07643 2.42709 -208.99616 669.37852
|
|
825.0000 -215.45792 -208.48135 6.97656 2.38870 -209.74986 645.38791
|
|
830.0000 -215.60404 -207.02664 8.57740 2.47943 -207.96849 718.32976
|
|
835.0000 -214.15160 -206.64954 7.50206 2.52815 -207.01175 731.13270
|
|
840.0000 -215.84788 -207.42304 8.42484 2.52539 -207.06600 737.75011
|
|
845.0000 -215.29412 -208.10595 7.18817 2.48068 -207.94394 701.52041
|
|
850.0000 -216.70854 -208.58186 8.12668 2.41529 -209.22778 683.42092
|
|
855.0000 -215.54540 -208.20757 7.33783 2.43270 -208.88600 693.57090
|
|
860.0000 -217.33861 -209.43320 7.90541 2.45986 -208.35262 719.58858
|
|
865.0000 -217.97469 -210.44236 7.53233 2.40007 -209.52668 682.51725
|
|
870.0000 -217.03372 -208.85184 8.18188 2.36140 -210.28576 658.11225
|
|
875.0000 -216.10077 -209.32639 6.77438 2.46310 -208.28900 722.82353
|
|
880.0000 -216.44064 -208.10184 8.33880 2.44843 -208.57701 693.06122
|
|
885.0000 -216.21790 -208.22004 7.99786 2.48518 -207.85562 720.89233
|
|
890.0000 -215.93484 -208.17142 7.76342 2.47761 -208.00418 691.06391
|
|
895.0000 -217.39857 -209.81825 7.58032 2.43024 -208.93417 683.87943
|
|
900.0000 -216.97417 -209.55440 7.41977 2.41932 -209.14862 697.29904
|
|
905.0000 -215.15524 -206.35928 8.79596 2.51126 -207.34347 755.11874
|
|
910.0000 -215.85462 -208.02719 7.82743 2.49752 -207.61318 707.96587
|
|
915.0000 -216.68572 -209.11848 7.56724 2.47147 -208.12468 720.60697
|
|
920.0000 -216.60106 -208.58683 8.01423 2.44731 -208.59906 700.25568
|
|
925.0000 -215.19742 -207.32680 7.87062 2.45608 -208.42697 692.72179
|
|
930.0000 -217.00794 -208.83715 8.17079 2.47454 -208.06442 723.56877
|
|
935.0000 -215.44982 -207.90444 7.54538 2.46366 -208.27798 709.43583
|
|
940.0000 -216.05691 -208.20505 7.85186 2.45309 -208.48560 679.05256
|
|
945.0000 -217.17349 -208.51145 8.66204 2.46251 -208.30053 703.48218
|
|
950.0000 -215.27871 -206.94841 8.33030 2.49014 -207.75816 703.37868
|
|
955.0000 -214.82943 -205.01686 9.81257 2.57095 -206.17157 783.47312
|
|
960.0000 -216.58361 -208.30955 8.27406 2.57063 -206.17772 768.17195
|
|
965.0000 -214.93754 -206.71312 8.22442 2.51557 -207.25892 736.77095
|
|
970.0000 -215.16068 -207.95231 7.20837 2.51074 -207.35360 738.25025
|
|
975.0000 -215.91707 -208.82216 7.09491 2.44579 -208.62889 694.97314
|
|
980.0000 -217.70068 -211.03378 6.66689 2.40582 -209.41377 662.49306
|
|
985.0000 -218.21151 -209.67996 8.53155 2.35490 -210.41340 655.73183
|
|
990.0000 -216.25165 -208.93608 7.31557 2.40163 -209.49589 693.82363
|
|
995.0000 -215.83430 -206.92489 8.90942 2.49021 -207.75670 743.36930
|
|
1000.0000 -215.55675 -207.84321 7.71354 2.48778 -207.80456 718.98621
|
|
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) 0.11133 -1.58293 0.56899
|
|
force_rgl> df(natom) 0.42750 -2.66194 0.64605
|
|
1005.0000 -215.46751 -207.56186 7.90564 2.51480 -207.27398 739.80318
|
|
1010.0000 -213.21390 -203.07618 10.13773 2.59947 -205.61150 798.82443
|
|
1015.0000 -213.77801 -203.53854 10.23947 2.68329 -203.96571 818.62698
|
|
1020.0000 -213.46326 -204.74614 8.71712 2.61423 -205.32166 791.11116
|
|
1025.0000 -214.15516 -204.93754 9.21763 2.66133 -204.39703 829.47485
|
|
1030.0000 -214.32560 -205.64131 8.68429 2.61818 -205.24425 791.98987
|
|
1035.0000 -212.40786 -202.83986 9.56800 2.66829 -204.26026 831.18796
|
|
1040.0000 -214.10310 -205.06524 9.03786 2.70302 -203.57850 835.32554
|
|
1045.0000 -213.72422 -205.73408 7.99014 2.64271 -204.76248 809.80248
|
|
1050.0000 -214.30157 -204.88055 9.42102 2.64104 -204.79537 800.77121
|
|
1055.0000 -214.41967 -204.17028 10.24940 2.67215 -204.18458 821.32171
|
|
1060.0000 -212.11943 -203.48755 8.63188 2.71225 -203.39728 864.11695
|
|
1065.0000 -212.39730 -203.31951 9.07778 2.72272 -203.19171 877.95993
|
|
1070.0000 -213.76130 -204.47220 9.28911 2.71264 -203.38954 853.44792
|
|
1075.0000 -213.47362 -203.89762 9.57600 2.66546 -204.31593 830.06672
|
|
1080.0000 -212.43753 -203.42381 9.01373 2.70867 -203.46745 843.86148
|
|
1085.0000 -212.97549 -203.64759 9.32790 2.65248 -204.57063 822.98317
|
|
1090.0000 -215.35503 -206.30315 9.05189 2.61838 -205.24033 811.25277
|
|
1095.0000 -215.03320 -206.17894 8.85427 2.59692 -205.66152 784.42029
|
|
1100.0000 -214.72770 -205.15922 9.56848 2.56737 -206.24178 771.75332
|
|
1105.0000 -214.04213 -205.66080 8.38133 2.65765 -204.46925 811.24023
|
|
1110.0000 -215.29759 -206.57159 8.72600 2.56819 -206.22575 778.53070
|
|
1115.0000 -214.26705 -205.22242 9.04463 2.58102 -205.97384 781.00246
|
|
1120.0000 -215.79304 -207.26594 8.52710 2.57646 -206.06335 787.08959
|
|
1125.0000 -214.78979 -206.36095 8.42884 2.54145 -206.75078 741.35887
|
|
1130.0000 -215.61106 -207.33035 8.28071 2.53007 -206.97415 739.21988
|
|
1135.0000 -213.60790 -205.72085 7.88705 2.53672 -206.84355 737.72957
|
|
1140.0000 -214.34597 -204.14600 10.19997 2.63454 -204.92292 785.34601
|
|
1145.0000 -212.34370 -203.57376 8.76994 2.65867 -204.44923 803.80490
|
|
1150.0000 -213.80220 -204.42554 9.37666 2.72531 -203.14074 857.26562
|
|
1155.0000 -213.62038 -203.82155 9.79883 2.63317 -204.94981 804.64141
|
|
1160.0000 -213.70131 -204.00673 9.69458 2.67017 -204.22343 816.29459
|
|
1165.0000 -214.03054 -205.48061 8.54993 2.65553 -204.51085 818.10084
|
|
1170.0000 -215.66472 -207.31942 8.34530 2.54844 -206.61354 744.11245
|
|
1175.0000 -214.65844 -206.33049 8.32795 2.55239 -206.53599 756.11010
|
|
1180.0000 -212.69235 -202.62203 10.07032 2.69058 -203.82275 847.75211
|
|
1185.0000 -212.46502 -203.65725 8.80777 2.72295 -203.18705 854.13804
|
|
1190.0000 -214.70769 -206.05602 8.65167 2.63792 -204.85655 803.10118
|
|
1195.0000 -213.98291 -204.09347 9.88944 2.61554 -205.29608 781.60635
|
|
1200.0000 -213.18619 -203.72408 9.46210 2.68158 -203.99937 827.54999
|
|
1205.0000 -212.38725 -202.54870 9.83856 2.73615 -202.92794 862.30730
|
|
1210.0000 -212.77566 -204.78712 7.98854 2.69755 -203.68585 855.40526
|
|
1215.0000 -213.10963 -201.76491 11.34472 2.68451 -203.94193 826.43400
|
|
1220.0000 -213.91317 -204.49780 9.41537 2.72602 -203.12686 855.00450
|
|
1225.0000 -215.02301 -205.66235 9.36066 2.66616 -204.30210 822.60548
|
|
1230.0000 -214.07117 -204.91441 9.15676 2.59932 -205.61440 794.09118
|
|
1235.0000 -213.18194 -204.50985 8.67209 2.64633 -204.69147 819.72952
|
|
1240.0000 -214.02643 -204.74858 9.27785 2.65066 -204.60636 824.55385
|
|
1245.0000 -214.62622 -204.28529 10.34093 2.63440 -204.92579 812.47276
|
|
1250.0000 -212.18251 -204.03036 8.15215 2.67034 -204.22011 847.12913
|
|
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) -4.15079 1.99219 -3.02260
|
|
force_rgl> df(natom) -0.90600 -2.00259 -0.21016
|
|
1255.0000 -211.43225 -201.97066 9.46159 2.71611 -203.32146 880.44362
|
|
1260.0000 -213.05734 -202.93719 10.12014 2.75095 -202.63727 877.87026
|
|
1265.0000 -212.25992 -201.12822 11.13170 2.81036 -201.47096 922.79338
|
|
1270.0000 -211.12321 -199.84685 11.27636 2.94820 -198.76447 993.81901
|
|
1275.0000 -211.79229 -201.24712 10.54517 2.87596 -200.18282 974.12965
|
|
1280.0000 -212.49068 -202.08555 10.40513 2.84384 -200.81351 937.56289
|
|
1285.0000 -212.50658 -201.64643 10.86015 2.80869 -201.50359 932.70229
|
|
1290.0000 -212.35741 -203.19393 9.16348 2.82293 -201.22406 938.18434
|
|
1295.0000 -213.76286 -204.11937 9.64349 2.71812 -203.28197 860.60781
|
|
1300.0000 -213.05148 -202.08134 10.97014 2.73971 -202.85806 863.81590
|
|
1305.0000 -210.56331 -200.70278 9.86053 2.84371 -200.81614 949.16591
|
|
1310.0000 -212.59763 -201.22620 11.37143 2.85246 -200.64432 932.85499
|
|
1315.0000 -213.12436 -203.08123 10.04313 2.78139 -202.03964 929.41407
|
|
1320.0000 -211.98617 -202.06574 9.92043 2.73399 -202.97031 876.42644
|
|
1325.0000 -213.32625 -204.35674 8.96951 2.77336 -202.19744 897.65535
|
|
1330.0000 -210.98584 -202.24572 8.74012 2.72874 -203.07338 855.99048
|
|
1335.0000 -214.31409 -204.20600 10.10809 2.74972 -202.66155 873.23792
|
|
1340.0000 -212.09921 -201.19025 10.90896 2.76574 -202.34702 896.48163
|
|
1345.0000 -212.88506 -202.38284 10.50222 2.73365 -202.97697 876.47032
|
|
1350.0000 -211.97197 -201.95432 10.01765 2.74624 -202.72975 899.32877
|
|
1355.0000 -211.02255 -201.09673 9.92582 2.80505 -201.57509 916.44794
|
|
1360.0000 -212.56974 -202.38680 10.18294 2.83590 -200.96950 901.52837
|
|
1365.0000 -211.38541 -201.12720 10.25822 2.81290 -201.42108 894.07622
|
|
1370.0000 -210.97094 -199.59800 11.37294 2.90288 -199.65436 958.61930
|
|
1375.0000 -210.69701 -200.33826 10.35875 2.90382 -199.63595 949.92444
|
|
1380.0000 -211.80556 -201.54068 10.26487 2.84781 -200.73557 923.26676
|
|
1385.0000 -210.51924 -200.99805 9.52119 2.80585 -201.55942 916.46829
|
|
1390.0000 -210.21900 -200.28152 9.93748 2.87990 -200.10558 949.90114
|
|
1395.0000 -210.76992 -200.52755 10.24237 2.87690 -200.16444 937.11212
|
|
1400.0000 -210.41048 -201.67150 8.73898 2.83318 -201.02292 922.49296
|
|
1405.0000 -211.12886 -201.60544 9.52341 2.75213 -202.61420 860.29147
|
|
1410.0000 -211.24185 -200.77375 10.46809 2.86533 -200.39165 941.93852
|
|
1415.0000 -210.32667 -199.90712 10.41955 2.84618 -200.76756 927.74985
|
|
1420.0000 -211.94728 -201.81230 10.13498 2.83428 -201.00130 927.19863
|
|
1425.0000 -213.36442 -202.84577 10.51865 2.75767 -202.50540 883.21531
|
|
1430.0000 -212.57308 -203.19116 9.38192 2.70518 -203.53593 849.14373
|
|
1435.0000 -212.87585 -201.81915 11.05670 2.73699 -202.91139 872.68143
|
|
1440.0000 -212.08054 -202.05654 10.02400 2.77780 -202.11023 900.64337
|
|
1445.0000 -211.71394 -201.12777 10.58617 2.80495 -201.57711 885.43451
|
|
1450.0000 -210.52779 -200.23243 10.29535 2.81707 -201.33916 898.25227
|
|
1455.0000 -211.61406 -200.30380 11.31026 2.89176 -199.87272 969.19716
|
|
1460.0000 -212.81848 -202.88894 9.92954 2.79161 -201.83896 904.53682
|
|
1465.0000 -213.11450 -203.54172 9.57277 2.74106 -202.83162 873.48043
|
|
1470.0000 -213.76913 -204.36483 9.40430 2.66643 -204.29686 841.89259
|
|
1475.0000 -214.01307 -204.61159 9.40148 2.65096 -204.60065 829.14158
|
|
1480.0000 -212.41246 -202.46047 9.95199 2.71608 -203.32196 865.97936
|
|
1485.0000 -209.83536 -200.65443 9.18093 2.79819 -201.70992 907.78601
|
|
1490.0000 -210.54231 -201.81463 8.72769 2.88410 -200.02301 957.47967
|
|
1495.0000 -214.37518 -202.99717 11.37801 2.77664 -202.13290 887.67875
|
|
1500.0000 -211.65430 -198.47561 13.17869 2.85422 -200.60979 951.56563
|
|
MELTING PROCESS: loop number 7 T-loop= 1003.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1003.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.03833 -1.58979 -3.34246
|
|
force_rgl> df(natom) -3.32511 3.10192 0.65556
|
|
1505.0000 -211.02943 -201.06536 9.96407 2.94618 -198.80414 1017.04074
|
|
1510.0000 -210.35142 -198.52994 11.82148 2.88594 -199.98690 986.72341
|
|
1515.0000 -210.83483 -199.68401 11.15082 2.90987 -199.51702 958.11757
|
|
1520.0000 -210.64013 -198.11311 12.52702 3.01401 -197.47244 1066.32823
|
|
1525.0000 -211.76943 -198.64904 13.12039 2.97127 -198.31147 1008.72596
|
|
1530.0000 -210.28644 -199.35981 10.92663 2.88740 -199.95819 955.23324
|
|
1535.0000 -208.69524 -197.58995 11.10529 3.00889 -197.57292 1023.74487
|
|
1540.0000 -209.73254 -198.15410 11.57845 2.99439 -197.85769 994.52996
|
|
1545.0000 -210.97208 -200.67036 10.30172 2.96133 -198.50666 1030.01910
|
|
1550.0000 -210.58251 -198.67037 11.91214 2.96160 -198.50137 984.32352
|
|
1555.0000 -208.24691 -197.79174 10.45516 2.94186 -198.88906 1002.36792
|
|
1560.0000 -211.42034 -200.25684 11.16350 2.91348 -199.44621 984.47134
|
|
1565.0000 -209.11856 -198.15509 10.96348 2.91674 -199.38226 989.37534
|
|
1570.0000 -208.59699 -197.39276 11.20422 2.93947 -198.93586 991.95623
|
|
1575.0000 -210.71540 -197.45324 13.26216 3.02899 -197.17818 1022.83021
|
|
1580.0000 -211.45284 -200.41505 11.03780 2.92800 -199.16114 973.64227
|
|
1585.0000 -209.67918 -198.75339 10.92578 2.89659 -199.77791 957.48623
|
|
1590.0000 -209.60112 -197.55751 12.04360 2.98916 -197.96023 1021.27334
|
|
1595.0000 -209.90700 -198.16270 11.74430 2.93882 -198.94858 1007.54009
|
|
1600.0000 -208.55070 -197.62395 10.92675 2.94897 -198.74948 1014.46349
|
|
1605.0000 -210.60535 -198.48563 12.11972 3.02508 -197.25499 1032.07462
|
|
1610.0000 -209.06009 -198.02506 11.03503 2.97406 -198.25680 1036.25627
|
|
1615.0000 -209.71099 -198.65911 11.05188 3.01604 -197.43254 1064.93609
|
|
1620.0000 -210.52036 -198.46742 12.05293 2.98147 -198.11126 1014.97917
|
|
1625.0000 -209.36770 -198.29840 11.06930 2.95389 -198.65277 1032.24747
|
|
1630.0000 -208.88961 -197.90732 10.98228 2.99736 -197.79929 1017.46345
|
|
1635.0000 -210.40275 -199.33272 11.07002 3.01648 -197.42389 1032.72262
|
|
1640.0000 -210.00498 -198.90867 11.09631 2.93120 -199.09820 997.79834
|
|
1645.0000 -211.26979 -199.70660 11.56319 2.93317 -199.05969 1006.59318
|
|
1650.0000 -210.13079 -199.33267 10.79813 2.89611 -199.78728 951.92522
|
|
1655.0000 -210.81495 -199.29800 11.51695 2.90230 -199.66563 985.37747
|
|
1660.0000 -208.52007 -198.15678 10.36330 3.01252 -197.50172 1023.15533
|
|
1665.0000 -210.95840 -199.97545 10.98296 2.88538 -199.99783 943.26037
|
|
1670.0000 -208.98587 -196.92322 12.06266 2.93141 -199.09422 999.01591
|
|
1675.0000 -209.07481 -197.25893 11.81588 3.04806 -196.80375 1044.86325
|
|
1680.0000 -208.60367 -196.46903 12.13464 3.04628 -196.83885 1058.64797
|
|
1685.0000 -210.78386 -200.16405 10.61981 2.93457 -199.03218 997.75480
|
|
1690.0000 -210.08248 -198.37764 11.70484 2.95343 -198.66188 1013.53115
|
|
1695.0000 -211.75657 -198.93618 12.82040 2.90064 -199.69821 983.42590
|
|
1700.0000 -208.50143 -197.87365 10.62778 2.95535 -198.62406 1010.23843
|
|
1705.0000 -207.50049 -195.10650 12.39399 3.03829 -196.99565 1061.30148
|
|
1710.0000 -210.54714 -198.88039 11.66675 3.06784 -196.41547 1062.45076
|
|
1715.0000 -209.72013 -196.90176 12.81837 2.97880 -198.16362 1047.93186
|
|
1720.0000 -210.66993 -200.45908 10.21085 2.93305 -199.06191 988.48160
|
|
1725.0000 -209.19680 -197.31058 11.88622 2.91449 -199.42629 966.61453
|
|
1730.0000 -209.48115 -198.27392 11.20723 2.94661 -198.79578 987.50905
|
|
1735.0000 -209.41181 -199.68961 9.72219 2.92701 -199.18049 963.82453
|
|
1740.0000 -209.80140 -198.73354 11.06786 2.95638 -198.60381 1007.51204
|
|
1745.0000 -210.41579 -201.31002 9.10577 2.89149 -199.87786 966.50025
|
|
1750.0000 -211.40859 -202.54607 8.86253 2.85099 -200.67323 946.64320
|
|
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) -1.44129 -1.24105 -4.98206
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|
force_rgl> df(natom) -4.48538 2.66704 -0.23679
|
|
1755.0000 -209.09363 -196.77757 12.31606 2.97003 -198.33583 993.76186
|
|
1760.0000 -207.50547 -193.96202 13.54345 3.13542 -195.08864 1113.04538
|
|
1765.0000 -209.37851 -198.43832 10.94019 3.08973 -195.98576 1057.51187
|
|
1770.0000 -208.38141 -196.01999 12.36143 3.05079 -196.75021 1053.48586
|
|
1775.0000 -206.33986 -192.85912 13.48074 3.14144 -194.97046 1102.88588
|
|
1780.0000 -207.30523 -195.78855 11.51668 3.16312 -194.54470 1137.66134
|
|
1785.0000 -211.05611 -197.94266 13.11345 3.02101 -197.33502 1036.13279
|
|
1790.0000 -209.21619 -197.14063 12.07556 3.00678 -197.61440 1038.42246
|
|
1795.0000 -206.47696 -195.76227 10.71469 3.06069 -196.55578 1065.75152
|
|
1800.0000 -208.81322 -194.86509 13.94813 3.07048 -196.36365 1061.72634
|
|
1805.0000 -208.13167 -195.20523 12.92644 3.18424 -194.13009 1155.95246
|
|
1810.0000 -207.23404 -195.02160 12.21245 3.22040 -193.42011 1168.72091
|
|
1815.0000 -206.13976 -194.36505 11.77471 3.21055 -193.61343 1175.71867
|
|
1820.0000 -207.51093 -194.73692 12.77400 3.14915 -194.81893 1146.81119
|
|
1825.0000 -208.64917 -196.31514 12.33403 3.07971 -196.18233 1084.36474
|
|
1830.0000 -207.56036 -194.41326 13.14710 3.13937 -195.01097 1120.14225
|
|
1835.0000 -208.46623 -194.49455 13.97168 3.08489 -196.08065 1107.60767
|
|
1840.0000 -206.47909 -194.93445 11.54464 3.16351 -194.53703 1160.67047
|
|
1845.0000 -209.25674 -197.96681 11.28993 3.09371 -195.90745 1096.07088
|
|
1850.0000 -210.38773 -198.23793 12.14980 2.95038 -198.72162 1029.03153
|
|
1855.0000 -205.77040 -194.05827 11.71213 3.10242 -195.73649 1089.12317
|
|
1860.0000 -208.11185 -193.77813 14.33372 3.18964 -194.02399 1130.30368
|
|
1865.0000 -205.72757 -194.25292 11.47464 3.16103 -194.58574 1140.30598
|
|
1870.0000 -209.56808 -197.28885 12.27923 3.15325 -194.73855 1134.72384
|
|
1875.0000 -209.25683 -196.69449 12.56234 3.02317 -197.29248 1066.85879
|
|
1880.0000 -206.88440 -194.57831 12.30609 3.11351 -195.51872 1101.21118
|
|
1885.0000 -208.37430 -194.69420 13.68010 3.15887 -194.62809 1131.45451
|
|
1890.0000 -208.23882 -196.79525 11.44357 3.14766 -194.84827 1131.45498
|
|
1895.0000 -209.02459 -196.22840 12.79619 3.04864 -196.79253 1058.19733
|
|
1900.0000 -207.35028 -193.81429 13.53599 3.11944 -195.40241 1111.62536
|
|
1905.0000 -206.42564 -194.40567 12.01997 3.18708 -194.07421 1125.32915
|
|
1910.0000 -206.93330 -193.26295 13.67035 3.18240 -194.16614 1144.12482
|
|
1915.0000 -206.92251 -191.85979 15.06272 3.21759 -193.47526 1153.01232
|
|
1920.0000 -208.36560 -195.88917 12.47642 3.20088 -193.80327 1140.39950
|
|
1925.0000 -208.78817 -196.22207 12.56610 3.09740 -195.83517 1081.41338
|
|
1930.0000 -205.43543 -193.79785 11.63758 3.16411 -194.52534 1117.08387
|
|
1935.0000 -207.04779 -193.52196 13.52583 3.17824 -194.24790 1126.39887
|
|
1940.0000 -204.99950 -193.54690 11.45260 3.22806 -193.26976 1188.84590
|
|
1945.0000 -207.06964 -193.99376 13.07588 3.21011 -193.62210 1165.96476
|
|
1950.0000 -207.66323 -193.47689 14.18634 3.21766 -193.47386 1171.31426
|
|
1955.0000 -208.15661 -195.25358 12.90304 3.19895 -193.84126 1146.16939
|
|
1960.0000 -210.72852 -199.81861 10.90991 2.98710 -198.00070 1007.12745
|
|
1965.0000 -207.96113 -196.04510 11.91603 2.98311 -198.07898 1019.31916
|
|
1970.0000 -206.65472 -194.96900 11.68573 3.11016 -195.58449 1074.15627
|
|
1975.0000 -207.63217 -194.62295 13.00922 3.11168 -195.55466 1087.75025
|
|
1980.0000 -205.59600 -194.92511 10.67089 3.09366 -195.90856 1077.60777
|
|
1985.0000 -208.95402 -195.02458 13.92944 3.12117 -195.36840 1118.34805
|
|
1990.0000 -208.03566 -194.01672 14.01894 3.09745 -195.83402 1137.05847
|
|
1995.0000 -207.16809 -195.51174 11.65635 3.15020 -194.79839 1128.06901
|
|
2000.0000 -208.96498 -196.93739 12.02760 3.09838 -195.81575 1089.44318
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 34.6007178 [s].
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|
main_MD> Deallocating global variables
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