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_57.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 = 57 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: 57 5700
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main_MD> Size of nv and nvoiz: 57 5700
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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 = 57
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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> 5.5748851567863300E-002 7.3907032195069458E-002 -3.5630353282175543E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33432838302071571 0.36843636455456757 0.30153194710447284 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9651016342173929E-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) -1.83808 0.72999 0.72814
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force_rgl> df(natom) 0.40890 0.44688 -0.99550
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preparo> THERMALIZATION PROCESS AT 334.90610237538283
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -141.68781248777282 1.8970926379323356 -143.58490512570515 3.8375336971516660E-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= 435.00000000000000
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main_MD> interactions number 1 at Temperature= 435.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.49376 -0.72946 -0.31065
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force_rgl> df(natom) -1.13198 -0.78364 -0.74912
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5.0000 -144.41119 -141.37849 3.03270 1.79404 -141.57858 376.82338
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10.0000 -143.91993 -140.81988 3.10005 1.83184 -141.01875 401.74154
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15.0000 -143.73240 -140.48880 3.24360 1.85693 -140.64702 424.51254
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20.0000 -143.33829 -139.81308 3.52521 1.89365 -140.10320 451.42359
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25.0000 -142.90947 -139.04082 3.86865 1.94191 -139.38848 495.59042
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30.0000 -143.22884 -139.58730 3.64154 1.91799 -139.74274 475.43952
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35.0000 -143.31260 -139.98342 3.32918 1.90589 -139.92189 444.90245
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40.0000 -143.45593 -140.46761 2.98833 1.86437 -140.53682 399.82556
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45.0000 -143.88821 -140.90527 2.98294 1.85590 -140.66229 413.45142
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50.0000 -143.98789 -140.78076 3.20713 1.83729 -140.93791 409.82339
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55.0000 -143.89441 -140.72043 3.17398 1.86957 -140.45980 428.75127
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60.0000 -143.49831 -139.87629 3.62202 1.86904 -140.46773 427.82903
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65.0000 -143.01496 -139.75293 3.26203 1.91073 -139.85022 468.03679
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70.0000 -143.93730 -141.05903 2.87827 1.88257 -140.26733 445.73923
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75.0000 -143.93706 -140.56947 3.36759 1.85146 -140.72812 415.75581
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80.0000 -143.80726 -140.21718 3.59007 1.88005 -140.30467 450.21734
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85.0000 -143.42031 -140.22702 3.19329 1.91913 -139.72583 485.45046
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90.0000 -143.62513 -140.40301 3.22212 1.85036 -140.74439 413.17343
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95.0000 -143.74289 -140.46492 3.27797 1.86929 -140.46405 425.03487
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100.0000 -143.68761 -140.57753 3.11008 1.88193 -140.27688 439.61030
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105.0000 -144.09800 -141.27074 2.82725 1.84203 -140.86783 414.43093
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110.0000 -143.55587 -140.03946 3.51641 1.87091 -140.44005 433.23421
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115.0000 -143.15570 -139.79369 3.36201 1.90019 -140.00640 465.61480
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120.0000 -144.44721 -141.10779 3.33942 1.86335 -140.55202 433.85738
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125.0000 -143.86091 -140.76814 3.09277 1.85137 -140.72946 429.04828
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130.0000 -143.32124 -140.39133 2.92991 1.86771 -140.48739 442.89477
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135.0000 -143.50808 -139.85505 3.65303 1.89934 -140.01894 460.17081
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140.0000 -144.02669 -141.22626 2.80043 1.87865 -140.32536 441.78192
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145.0000 -143.16097 -140.07964 3.08134 1.86544 -140.52098 432.14099
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150.0000 -143.24557 -140.30272 2.94285 1.88701 -140.20159 450.12546
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155.0000 -143.84479 -140.93262 2.91216 1.86222 -140.56870 432.35526
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160.0000 -143.70596 -140.67318 3.03279 1.81576 -141.25680 383.87848
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165.0000 -143.16812 -140.14078 3.02734 1.85142 -140.72871 422.92775
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170.0000 -143.36448 -139.74248 3.62200 1.91386 -139.80393 468.51174
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175.0000 -143.32836 -139.98026 3.34810 1.92898 -139.57990 481.12760
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180.0000 -143.06568 -139.37487 3.69081 1.91651 -139.76469 479.57092
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185.0000 -143.10726 -139.45618 3.65108 1.96644 -139.02508 527.36402
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190.0000 -143.64762 -140.25748 3.39015 1.90464 -139.94045 460.82156
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195.0000 -143.45905 -140.43398 3.02507 1.89099 -140.14260 442.42488
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200.0000 -143.72674 -140.03434 3.69241 1.89063 -140.14789 446.40228
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205.0000 -143.41044 -139.62717 3.78327 1.91326 -139.81271 466.53578
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210.0000 -143.01146 -139.97955 3.03191 1.90286 -139.96676 456.84189
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215.0000 -143.18881 -139.77578 3.41304 1.93141 -139.54396 478.03888
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220.0000 -143.78053 -140.42307 3.35746 1.91932 -139.72301 471.80426
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225.0000 -143.78407 -140.62355 3.16051 1.86303 -140.55671 434.85379
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230.0000 -143.94706 -140.83033 3.11673 1.84639 -140.80322 415.82635
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235.0000 -143.90146 -141.14442 2.75704 1.83075 -141.03482 390.38266
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240.0000 -143.29054 -140.45404 2.83650 1.83876 -140.91627 403.24157
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245.0000 -143.66317 -140.09047 3.57270 1.87297 -140.40956 429.62725
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250.0000 -143.36860 -140.13866 3.22994 1.89992 -140.01038 454.91195
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MELTING PROCESS: loop number 2 T-loop= 535.00000000000000
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main_MD> interactions number 2 at Temperature= 535.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.38439 -2.98184 0.92632
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force_rgl> df(natom) 2.34638 1.54179 -2.71523
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255.0000 -142.99177 -139.40613 3.58564 1.92073 -139.70220 480.89474
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260.0000 -142.71567 -138.58470 4.13097 1.95351 -139.21665 510.86405
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265.0000 -141.94488 -139.11074 2.83414 1.96577 -139.03511 516.39829
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270.0000 -142.20992 -139.00210 3.20782 1.97230 -138.93829 514.54135
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275.0000 -142.66590 -139.28474 3.38116 1.96686 -139.01897 512.65509
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280.0000 -142.63356 -137.99604 4.63753 1.97996 -138.82487 527.02426
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285.0000 -142.91368 -138.56570 4.34798 2.02508 -138.15655 556.37551
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290.0000 -141.93058 -138.51040 3.42019 2.00441 -138.46269 547.93664
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295.0000 -143.10590 -139.35253 3.75337 2.00341 -138.47759 540.14672
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300.0000 -143.15560 -139.05708 4.09851 1.91681 -139.76015 475.60714
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305.0000 -143.52334 -138.85771 4.66563 1.96994 -138.97335 518.42451
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310.0000 -142.81175 -138.65561 4.15614 1.96596 -139.03231 516.93574
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315.0000 -142.59116 -139.55739 3.03377 1.95214 -139.23699 504.78922
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320.0000 -142.69032 -138.39245 4.29787 1.96839 -138.99621 515.22246
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325.0000 -141.89425 -138.07918 3.81507 2.01322 -138.33222 554.77479
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330.0000 -142.72101 -138.72259 3.99842 1.99509 -138.60078 543.43701
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335.0000 -142.18571 -138.44640 3.73931 1.99234 -138.64149 544.48614
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340.0000 -142.14571 -137.86413 4.28159 1.99561 -138.59307 545.48354
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345.0000 -142.31970 -138.96943 3.35027 2.01288 -138.33736 558.81085
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350.0000 -142.84777 -139.24882 3.59895 1.96515 -139.04428 507.87487
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355.0000 -143.22082 -139.82913 3.39169 1.94394 -139.35845 507.09507
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360.0000 -143.22601 -138.46904 4.75697 1.95759 -139.15628 510.84357
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365.0000 -141.95858 -137.85232 4.10626 2.00837 -138.40408 551.21971
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370.0000 -142.25539 -137.79141 4.46398 2.03045 -138.07712 564.35540
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375.0000 -141.40401 -137.85674 3.54726 2.01077 -138.36850 546.31101
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380.0000 -142.08164 -138.43985 3.64179 2.03628 -137.99070 566.82209
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385.0000 -142.49561 -137.99949 4.49612 2.00776 -138.41314 546.64952
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390.0000 -142.80875 -139.09317 3.71557 2.04096 -137.92148 567.74192
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395.0000 -143.28934 -139.22104 4.06830 1.94663 -139.31848 502.50883
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400.0000 -142.93119 -138.48917 4.44202 2.00016 -138.52567 551.14979
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405.0000 -142.79426 -138.62117 4.17309 1.99255 -138.63844 545.37271
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410.0000 -142.74835 -139.21106 3.53729 1.97551 -138.89083 517.73079
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415.0000 -142.91691 -138.80060 4.11632 1.96153 -139.09780 499.87411
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420.0000 -143.09234 -138.82748 4.26486 1.96573 -139.03567 508.59024
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425.0000 -142.62408 -137.94962 4.67446 2.03196 -138.05465 566.32646
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430.0000 -142.77759 -138.74132 4.03626 2.00374 -138.47271 540.65997
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435.0000 -142.84709 -138.40549 4.44159 1.97610 -138.88210 532.81425
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440.0000 -142.18714 -137.81053 4.37660 2.03567 -137.99978 578.17755
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445.0000 -142.78423 -138.38698 4.39726 2.03514 -138.00758 569.93822
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450.0000 -142.74604 -138.23692 4.50911 2.00157 -138.50480 550.41493
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455.0000 -142.75228 -138.62855 4.12373 1.98610 -138.73397 543.45202
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460.0000 -142.20847 -138.81089 3.39758 2.01201 -138.35023 562.27190
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465.0000 -141.70896 -137.53180 4.17717 2.03208 -138.05292 574.00319
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470.0000 -142.39008 -138.02265 4.36742 2.04337 -137.88570 588.16892
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475.0000 -142.64376 -138.82972 3.81403 1.98997 -138.67664 537.12131
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480.0000 -141.79253 -137.46431 4.32822 2.01807 -138.26046 560.37289
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485.0000 -141.78136 -137.39878 4.38258 2.05469 -137.71801 588.36843
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490.0000 -142.44105 -138.22639 4.21466 2.01840 -138.25553 555.84750
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495.0000 -142.32134 -138.14029 4.18105 2.00735 -138.41917 557.40140
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500.0000 -142.78024 -138.26561 4.51463 2.03527 -138.00563 582.95947
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MELTING PROCESS: loop number 3 T-loop= 635.00000000000000
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main_MD> interactions number 3 at Temperature= 635.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.16534 -1.94581 0.10016
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force_rgl> df(natom) 1.22678 0.05852 -2.62642
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505.0000 -141.63144 -137.94687 3.68457 2.05079 -137.77578 588.77599
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510.0000 -142.25423 -138.22922 4.02501 2.05443 -137.72192 592.80888
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515.0000 -141.81957 -137.70706 4.11251 2.03595 -137.99557 561.59548
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520.0000 -141.55461 -136.96052 4.59409 2.08070 -137.33282 610.63996
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525.0000 -140.61356 -136.54700 4.06656 2.10066 -137.03724 617.80695
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530.0000 -140.68161 -135.65543 5.02618 2.19120 -135.69621 643.48863
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535.0000 -140.73417 -135.76642 4.96775 2.23481 -135.05029 672.66955
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540.0000 -140.61766 -135.65711 4.96055 2.18819 -135.74082 669.49092
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545.0000 -140.73915 -135.51316 5.22600 2.15909 -136.17174 644.93710
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550.0000 -139.86962 -134.64849 5.22113 2.23397 -135.06281 671.96222
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555.0000 -139.91884 -135.01804 4.90080 2.24580 -134.88751 641.91809
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560.0000 -139.54216 -135.02571 4.51645 2.19964 -135.57127 625.62515
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565.0000 -140.70076 -134.82954 5.87121 2.25258 -134.78717 665.85249
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570.0000 -139.32367 -134.10210 5.22156 2.27909 -134.39441 667.56864
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575.0000 -140.28444 -135.42808 4.85636 2.28145 -134.35949 679.61412
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580.0000 -141.50306 -137.18539 4.31767 2.17219 -135.97774 643.21861
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585.0000 -141.81845 -137.08697 4.73148 2.08653 -137.24655 570.96016
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590.0000 -140.55525 -135.87537 4.67988 2.14873 -136.32531 626.24742
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595.0000 -140.28732 -135.56277 4.72455 2.17969 -135.86666 609.80795
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600.0000 -139.76510 -135.05245 4.71265 2.19237 -135.67883 625.64360
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605.0000 -138.80375 -133.87000 4.93375 2.29096 -134.21868 673.66410
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610.0000 -140.78170 -135.92698 4.85472 2.25073 -134.81455 661.32109
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615.0000 -139.91937 -135.30850 4.61087 2.19269 -135.67417 633.98712
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620.0000 -138.67181 -134.03747 4.63434 2.27047 -134.52222 678.28995
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625.0000 -141.00378 -135.80153 5.20225 2.23923 -134.98492 673.22663
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630.0000 -139.70945 -135.61314 4.09631 2.17812 -135.89000 624.30779
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635.0000 -140.59509 -136.64435 3.95074 2.14316 -136.40781 581.82806
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640.0000 -140.61860 -136.14482 4.47377 2.15361 -136.25302 598.79629
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645.0000 -139.20195 -135.03608 4.16587 2.19678 -135.61364 593.76434
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650.0000 -139.89852 -135.34845 4.55007 2.25397 -134.76653 647.37935
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655.0000 -140.69907 -136.08364 4.61543 2.18996 -135.71452 611.99032
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660.0000 -140.68682 -135.84855 4.83827 2.13915 -136.46707 559.58435
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665.0000 -141.43377 -136.41610 5.01767 2.18433 -135.79796 617.31421
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670.0000 -140.21955 -136.13549 4.08406 2.14058 -136.44594 581.41206
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675.0000 -141.25539 -136.96584 4.28955 2.15085 -136.29383 597.78813
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680.0000 -140.68665 -136.29339 4.39326 2.11069 -136.88865 571.71354
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685.0000 -139.15027 -134.28119 4.86908 2.21803 -135.29891 636.43786
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690.0000 -140.29931 -136.43430 3.86502 2.20445 -135.50001 631.73278
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695.0000 -140.27686 -135.86474 4.41212 2.15879 -136.17621 577.55981
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700.0000 -140.39975 -135.43397 4.96578 2.19490 -135.64140 618.97868
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705.0000 -139.66163 -134.81150 4.85013 2.24106 -134.95781 656.07155
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710.0000 -140.50106 -135.64252 4.85854 2.22419 -135.20758 673.41169
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715.0000 -140.61099 -135.82401 4.78698 2.18068 -135.85204 637.63980
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720.0000 -140.65097 -135.71099 4.93998 2.16729 -136.05041 620.00822
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725.0000 -140.37282 -136.23007 4.14275 2.17551 -135.92861 629.40027
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730.0000 -140.68102 -135.79974 4.88128 2.17252 -135.97293 627.99531
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735.0000 -140.53316 -136.27389 4.25926 2.13870 -136.47376 586.73276
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740.0000 -140.28124 -135.74962 4.53162 2.17710 -135.90512 612.84402
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745.0000 -140.34556 -135.73376 4.61180 2.20462 -135.49739 638.24439
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750.0000 -141.42258 -136.32931 5.09327 2.17733 -135.90171 639.51861
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MELTING PROCESS: loop number 4 T-loop= 735.00000000000000
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main_MD> interactions number 4 at Temperature= 735.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.28325 -0.18013 -0.07873
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force_rgl> df(natom) -0.65821 1.87804 0.43118
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755.0000 -139.79127 -134.80412 4.98715 2.21941 -135.27841 727.54128
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760.0000 -138.70591 -132.51071 6.19520 2.33678 -133.54008 766.02755
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765.0000 -139.19567 -134.34695 4.84871 2.33483 -133.56889 722.72383
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770.0000 -137.75820 -131.95715 5.80106 2.38394 -132.84157 759.41598
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775.0000 -138.34936 -133.03502 5.31434 2.37619 -132.95638 751.90930
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780.0000 -138.56750 -133.02146 5.54603 2.37211 -133.01673 737.52434
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785.0000 -138.65228 -131.46750 7.18478 2.43770 -132.04534 780.37626
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790.0000 -138.85417 -132.15940 6.69478 2.50901 -130.98911 844.35928
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795.0000 -138.94547 -133.42685 5.51863 2.39773 -132.63731 744.55459
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800.0000 -138.20212 -132.07202 6.13010 2.36121 -133.17815 708.80620
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805.0000 -138.25009 -131.93914 6.31096 2.44770 -131.89720 791.99421
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810.0000 -137.93402 -132.99411 4.93992 2.40377 -132.54785 778.94737
|
|
815.0000 -139.34802 -133.46036 5.88766 2.36795 -133.07842 744.68189
|
|
820.0000 -138.89481 -132.63841 6.25640 2.36892 -133.06402 761.58965
|
|
825.0000 -139.31525 -133.21769 6.09756 2.37488 -132.97581 752.52021
|
|
830.0000 -138.60372 -133.33431 5.26941 2.40388 -132.54617 768.49957
|
|
835.0000 -139.47502 -134.22401 5.25101 2.32516 -133.71214 740.86465
|
|
840.0000 -139.29529 -133.32168 5.97361 2.32451 -133.72184 740.69073
|
|
845.0000 -138.54924 -133.39891 5.15032 2.36924 -133.05928 735.46746
|
|
850.0000 -139.11289 -132.09641 7.01648 2.38191 -132.87159 735.22567
|
|
855.0000 -138.78599 -133.52699 5.25901 2.32749 -133.67757 717.50012
|
|
860.0000 -139.00488 -134.47981 4.52507 2.33438 -133.57552 727.21537
|
|
865.0000 -139.00047 -133.90820 5.09227 2.27607 -134.43916 674.38361
|
|
870.0000 -138.82432 -133.47526 5.34906 2.32230 -133.75456 710.55287
|
|
875.0000 -138.70876 -133.22223 5.48653 2.34827 -133.36988 745.43509
|
|
880.0000 -139.05918 -134.22373 4.83544 2.30493 -134.01179 694.20316
|
|
885.0000 -139.73893 -133.99907 5.73986 2.26814 -134.55664 677.13648
|
|
890.0000 -139.04381 -133.66438 5.37943 2.34927 -133.35505 753.87586
|
|
895.0000 -138.17723 -132.85698 5.32025 2.28118 -134.36346 669.63668
|
|
900.0000 -138.78669 -132.65130 6.13539 2.41236 -132.42064 774.72040
|
|
905.0000 -137.57530 -132.26498 5.31031 2.43305 -132.11425 799.36186
|
|
910.0000 -139.75041 -134.31918 5.43122 2.32737 -133.67948 725.84042
|
|
915.0000 -140.01632 -135.16886 4.84747 2.26454 -134.61004 697.68287
|
|
920.0000 -138.99881 -133.97941 5.01941 2.25132 -134.80572 687.03377
|
|
925.0000 -139.47761 -133.78903 5.68858 2.34839 -133.36814 749.48932
|
|
930.0000 -139.16704 -134.57890 4.58814 2.27174 -134.50337 673.09068
|
|
935.0000 -140.31645 -135.69651 4.61994 2.17231 -135.97593 622.21562
|
|
940.0000 -139.33464 -134.55561 4.77903 2.21960 -135.27565 656.38506
|
|
945.0000 -139.45523 -134.58945 4.86578 2.31462 -133.86820 725.69743
|
|
950.0000 -139.51899 -133.62059 5.89840 2.31170 -133.91145 723.57867
|
|
955.0000 -139.45096 -133.73245 5.71851 2.32195 -133.75971 759.19019
|
|
960.0000 -138.32183 -133.49631 4.82551 2.37424 -132.98525 737.22605
|
|
965.0000 -138.71239 -132.79505 5.91734 2.37382 -132.99145 761.05400
|
|
970.0000 -139.61077 -134.89247 4.71831 2.33636 -133.54626 696.12766
|
|
975.0000 -139.38052 -133.76456 5.61596 2.27421 -134.46671 697.91728
|
|
980.0000 -138.34155 -133.04673 5.29481 2.34476 -133.42183 728.84270
|
|
985.0000 -138.51162 -132.53504 5.97659 2.39578 -132.66622 771.55188
|
|
990.0000 -139.03643 -133.06802 5.96841 2.37667 -132.94918 759.32993
|
|
995.0000 -139.33985 -133.12787 6.21198 2.40817 -132.48275 799.71328
|
|
1000.0000 -140.28929 -135.15278 5.13651 2.28595 -134.29283 728.00397
|
|
MELTING PROCESS: loop number 5 T-loop= 835.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 835.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.80966 3.44822 -5.31253
|
|
force_rgl> df(natom) 0.77161 3.44302 2.42280
|
|
1005.0000 -139.94915 -134.26724 5.68192 2.29899 -134.09974 719.51237
|
|
1010.0000 -139.14399 -134.40140 4.74260 2.32054 -133.78063 691.80899
|
|
1015.0000 -138.72101 -133.18912 5.53189 2.32659 -133.69093 732.27356
|
|
1020.0000 -137.66730 -131.80452 5.86278 2.43181 -132.13254 782.07434
|
|
1025.0000 -137.97889 -131.76076 6.21814 2.44087 -131.99839 808.31237
|
|
1030.0000 -136.67614 -130.64563 6.03051 2.45366 -131.80897 817.69077
|
|
1035.0000 -135.97534 -129.84498 6.13036 2.57137 -130.06553 876.51746
|
|
1040.0000 -136.59468 -129.79142 6.80326 2.57938 -129.94697 864.60652
|
|
1045.0000 -136.46571 -129.63004 6.83567 2.57172 -130.06041 867.15333
|
|
1050.0000 -136.76849 -129.87624 6.89225 2.59381 -129.73324 879.25865
|
|
1055.0000 -137.37458 -131.41981 5.95477 2.49263 -131.23174 857.87343
|
|
1060.0000 -136.78716 -131.15286 5.63429 2.51731 -130.86619 849.83916
|
|
1065.0000 -136.85594 -129.41969 7.43626 2.49941 -131.13140 861.43829
|
|
1070.0000 -138.53781 -132.68825 5.84956 2.50855 -130.99604 838.26195
|
|
1075.0000 -138.90277 -133.27375 5.62902 2.35841 -133.21974 739.01188
|
|
1080.0000 -138.11468 -132.90812 5.20656 2.36076 -133.18487 723.75898
|
|
1085.0000 -137.93534 -131.94025 5.99510 2.41696 -132.35245 756.08501
|
|
1090.0000 -136.02533 -129.39796 6.62738 2.55833 -130.25863 845.30127
|
|
1095.0000 -134.29102 -127.87849 6.41254 2.64315 -129.00239 907.09312
|
|
1100.0000 -135.44422 -128.31388 7.13033 2.68030 -128.45217 945.95224
|
|
1105.0000 -136.87563 -129.65711 7.21853 2.62741 -129.23548 905.17976
|
|
1110.0000 -137.78137 -132.12645 5.65492 2.52263 -130.78742 829.89153
|
|
1115.0000 -138.34701 -132.56634 5.78067 2.40646 -132.50803 770.98235
|
|
1120.0000 -136.64791 -131.57368 5.07423 2.46695 -131.61207 806.95080
|
|
1125.0000 -137.31769 -131.32727 5.99043 2.46772 -131.60073 839.38265
|
|
1130.0000 -136.96954 -131.73823 5.23131 2.52699 -130.72289 862.91131
|
|
1135.0000 -136.96108 -131.03407 5.92701 2.51795 -130.85681 873.10570
|
|
1140.0000 -137.17476 -130.66864 6.50613 2.53198 -130.64890 878.77480
|
|
1145.0000 -137.68158 -131.75138 5.93021 2.53307 -130.63274 854.87068
|
|
1150.0000 -136.72596 -130.72091 6.00505 2.46266 -131.67562 800.70987
|
|
1155.0000 -138.78189 -132.54903 6.23286 2.44339 -131.96112 801.29545
|
|
1160.0000 -136.47506 -129.80864 6.66643 2.47038 -131.56136 813.39138
|
|
1165.0000 -137.34899 -130.58931 6.75968 2.54951 -130.38938 868.66236
|
|
1170.0000 -137.58119 -130.86668 6.71451 2.53180 -130.65156 844.01001
|
|
1175.0000 -138.98958 -133.28251 5.70707 2.46808 -131.59532 814.48627
|
|
1180.0000 -137.97920 -132.10486 5.87434 2.40535 -132.52450 777.93495
|
|
1185.0000 -136.97174 -131.34416 5.62758 2.44380 -131.95504 803.98655
|
|
1190.0000 -136.51620 -130.29108 6.22511 2.52126 -130.80768 843.60519
|
|
1195.0000 -135.66275 -130.00741 5.65534 2.55476 -130.31154 859.91778
|
|
1200.0000 -135.94113 -129.44348 6.49765 2.61750 -129.38237 926.52319
|
|
1205.0000 -137.04669 -130.13739 6.90930 2.60484 -129.56980 905.12586
|
|
1210.0000 -136.47968 -130.67800 5.80168 2.52188 -130.79859 840.68307
|
|
1215.0000 -136.86781 -129.76388 7.10393 2.67400 -128.54552 991.33554
|
|
1220.0000 -136.88527 -130.94560 5.93966 2.52252 -130.78910 875.58899
|
|
1225.0000 -136.56442 -130.55977 6.00465 2.53011 -130.67671 860.45191
|
|
1230.0000 -138.07049 -132.15124 5.91926 2.51976 -130.82993 877.76650
|
|
1235.0000 -139.32663 -133.12531 6.20132 2.43613 -132.06857 808.22417
|
|
1240.0000 -138.07782 -131.80444 6.27338 2.40522 -132.52632 759.73290
|
|
1245.0000 -138.08101 -132.76099 5.32003 2.44663 -131.91309 790.95965
|
|
1250.0000 -137.21966 -131.57031 5.64935 2.46604 -131.62562 826.74214
|
|
MELTING PROCESS: loop number 6 T-loop= 935.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 935.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.47924 -0.76670 0.82608
|
|
force_rgl> df(natom) 0.05702 1.89975 2.24937
|
|
1255.0000 -136.83019 -129.72506 7.10513 2.50986 -130.97661 844.02054
|
|
1260.0000 -135.98758 -128.30632 7.68127 2.62695 -129.24237 945.93434
|
|
1265.0000 -135.95786 -128.32979 7.62806 2.72924 -127.72740 989.77492
|
|
1270.0000 -135.88488 -130.08524 5.79964 2.66768 -128.63904 966.59236
|
|
1275.0000 -135.68952 -127.87714 7.81238 2.62005 -129.34453 910.94029
|
|
1280.0000 -137.26402 -130.18284 7.08117 2.66116 -128.73572 955.32461
|
|
1285.0000 -134.55655 -129.49777 5.05878 2.61320 -129.44604 892.74064
|
|
1290.0000 -136.39263 -128.18509 8.20755 2.68212 -128.42524 948.37449
|
|
1295.0000 -133.49952 -126.92418 6.57535 2.73328 -127.66747 1006.06808
|
|
1300.0000 -135.20018 -128.83182 6.36836 2.70460 -128.09232 986.25741
|
|
1305.0000 -135.09900 -128.57551 6.52349 2.70122 -128.14238 974.09669
|
|
1310.0000 -136.19085 -128.89460 7.29625 2.65044 -128.89441 970.00418
|
|
1315.0000 -136.96744 -130.61720 6.35023 2.59806 -129.67030 910.85671
|
|
1320.0000 -135.95029 -129.55410 6.39618 2.61424 -129.43065 911.85907
|
|
1325.0000 -134.93190 -126.68048 8.25142 2.65394 -128.84257 953.65469
|
|
1330.0000 -135.81143 -127.74415 8.06727 2.70551 -128.07879 1011.63158
|
|
1335.0000 -135.85499 -128.28362 7.57137 2.71262 -127.97353 1002.53094
|
|
1340.0000 -135.01386 -127.12083 7.89302 2.73404 -127.65618 993.25958
|
|
1345.0000 -134.98176 -127.20791 7.77384 2.80894 -126.54686 1053.43451
|
|
1350.0000 -138.14024 -130.27820 7.86204 2.70676 -128.06023 1013.07489
|
|
1355.0000 -136.76300 -128.49426 8.26874 2.59404 -129.72971 933.66556
|
|
1360.0000 -136.35464 -130.68743 5.66721 2.61243 -129.45738 934.35295
|
|
1365.0000 -137.20030 -129.08652 8.11378 2.56838 -130.10985 929.28417
|
|
1370.0000 -136.12812 -128.96103 7.16709 2.67370 -128.54987 969.59421
|
|
1375.0000 -135.24271 -128.74139 6.50132 2.68493 -128.38366 966.29689
|
|
1380.0000 -136.42174 -129.11142 7.31032 2.66658 -128.65534 970.81862
|
|
1385.0000 -138.17794 -131.27708 6.90086 2.57752 -129.97445 907.63570
|
|
1390.0000 -137.17996 -130.33901 6.84096 2.53058 -130.66961 874.80897
|
|
1395.0000 -137.31508 -130.64660 6.66848 2.54050 -130.52268 883.63948
|
|
1400.0000 -137.02613 -129.49535 7.53078 2.61047 -129.48649 909.78886
|
|
1405.0000 -135.93385 -130.06817 5.86568 2.58132 -129.91820 909.19975
|
|
1410.0000 -137.50384 -129.44776 8.05609 2.63516 -129.12077 983.37373
|
|
1415.0000 -136.03264 -129.04633 6.98631 2.62082 -129.33313 962.85541
|
|
1420.0000 -135.69137 -128.85053 6.84084 2.67160 -128.58111 957.16008
|
|
1425.0000 -137.48216 -129.92119 7.56097 2.56465 -130.16509 881.86027
|
|
1430.0000 -137.15233 -130.39870 6.75363 2.57059 -130.07712 901.41537
|
|
1435.0000 -137.66878 -131.49876 6.17002 2.52675 -130.72638 826.96072
|
|
1440.0000 -135.44439 -128.93782 6.50657 2.60195 -129.61268 889.74282
|
|
1445.0000 -135.38118 -127.54549 7.83569 2.71178 -127.98588 977.14469
|
|
1450.0000 -133.85009 -127.82380 6.02629 2.76463 -127.20314 1030.79234
|
|
1455.0000 -136.62576 -130.22118 6.40458 2.60543 -129.56111 913.57795
|
|
1460.0000 -135.40075 -128.96386 6.43688 2.56297 -130.18990 906.04588
|
|
1465.0000 -135.39961 -128.73920 6.66041 2.63359 -129.14396 947.86370
|
|
1470.0000 -135.76771 -128.17712 7.59059 2.68156 -128.43355 1008.23430
|
|
1475.0000 -136.09319 -128.37596 7.71723 2.63932 -129.05908 970.77730
|
|
1480.0000 -136.24340 -128.06380 8.17961 2.65050 -128.89351 968.61433
|
|
1485.0000 -135.70464 -128.87272 6.83192 2.69385 -128.25145 988.57457
|
|
1490.0000 -135.31424 -128.53826 6.77598 2.63446 -129.13108 940.49833
|
|
1495.0000 -136.25964 -129.86280 6.39684 2.61772 -129.37906 888.24294
|
|
1500.0000 -136.99087 -130.13727 6.85360 2.58195 -129.90884 884.10023
|
|
MELTING PROCESS: loop number 7 T-loop= 1035.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1035.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.49866 -0.34383 3.01035
|
|
force_rgl> df(natom) 0.20054 -3.20185 0.08179
|
|
1505.0000 -134.55403 -126.84868 7.70535 2.68801 -128.33803 958.64817
|
|
1510.0000 -134.49327 -127.62083 6.87244 2.73762 -127.60324 1019.47995
|
|
1515.0000 -136.36515 -127.46734 8.89781 2.67568 -128.52056 958.77734
|
|
1520.0000 -136.15295 -127.41869 8.73426 2.77906 -126.98946 1076.39561
|
|
1525.0000 -133.71156 -126.47265 7.23891 2.82265 -126.34378 1086.77693
|
|
1530.0000 -135.28908 -127.01582 8.27327 2.75779 -127.30445 1038.45860
|
|
1535.0000 -134.09375 -126.40252 7.69124 2.70361 -128.10686 971.84357
|
|
1540.0000 -134.02605 -126.26783 7.75822 2.80557 -126.59678 1007.33097
|
|
1545.0000 -135.06899 -127.62031 7.44869 2.74618 -127.47645 1002.88512
|
|
1550.0000 -133.50135 -127.72443 5.77693 2.71708 -127.90740 1016.98085
|
|
1555.0000 -135.41264 -128.39907 7.01357 2.68104 -128.44122 968.12977
|
|
1560.0000 -135.38479 -128.40385 6.98094 2.70534 -128.08135 991.21499
|
|
1565.0000 -135.75227 -129.37935 6.37291 2.60693 -129.53889 887.02763
|
|
1570.0000 -133.91685 -127.16074 6.75612 2.69361 -128.25506 1006.71485
|
|
1575.0000 -133.62062 -126.30782 7.31279 2.76776 -127.15689 1032.80979
|
|
1580.0000 -131.65310 -122.63415 9.01895 2.89660 -125.24862 1094.20205
|
|
1585.0000 -132.64275 -123.33157 9.31118 3.01711 -123.46374 1227.66293
|
|
1590.0000 -134.32148 -126.07606 8.24542 2.91861 -124.92263 1122.86336
|
|
1595.0000 -133.49185 -125.81503 7.67682 2.81652 -126.43469 1057.88744
|
|
1600.0000 -136.95262 -129.15031 7.80230 2.75362 -127.36619 1021.06483
|
|
1605.0000 -134.12151 -126.62892 7.49260 2.73456 -127.64851 1032.72195
|
|
1610.0000 -133.42830 -125.05976 8.36855 2.90445 -125.13229 1145.76537
|
|
1615.0000 -134.42513 -126.10972 8.31541 2.86520 -125.71368 1139.05648
|
|
1620.0000 -133.95612 -125.42971 8.52641 2.84690 -125.98462 1080.04128
|
|
1625.0000 -134.33704 -126.14447 8.19258 2.80147 -126.65752 1077.07211
|
|
1630.0000 -131.84991 -125.34838 6.50152 2.85732 -125.83033 1074.85236
|
|
1635.0000 -133.58254 -125.04990 8.53265 2.88222 -125.46150 1149.04513
|
|
1640.0000 -133.34156 -126.37773 6.96383 2.86023 -125.78728 1110.52976
|
|
1645.0000 -132.99149 -125.77782 7.21366 2.86014 -125.78864 1117.11618
|
|
1650.0000 -133.91157 -126.06239 7.84918 2.87814 -125.52200 1132.40603
|
|
1655.0000 -134.42129 -126.97825 7.44304 2.75333 -127.37047 1019.18383
|
|
1660.0000 -134.60957 -128.57399 6.03558 2.73735 -127.60726 993.15172
|
|
1665.0000 -135.99931 -128.29623 7.70307 2.68280 -128.41515 943.45957
|
|
1670.0000 -135.46743 -128.79350 6.67393 2.63566 -129.11333 946.39771
|
|
1675.0000 -136.99543 -129.91138 7.08404 2.61135 -129.47342 925.34152
|
|
1680.0000 -135.73237 -128.46270 7.26967 2.65993 -128.75389 921.65617
|
|
1685.0000 -132.57232 -125.77412 6.79821 2.80103 -126.66403 1049.05251
|
|
1690.0000 -133.27352 -126.16125 7.11227 2.83868 -126.10638 1069.31362
|
|
1695.0000 -134.35548 -126.49888 7.85660 2.83029 -126.23072 1092.33528
|
|
1700.0000 -134.77127 -126.82790 7.94337 2.81572 -126.44650 1087.39836
|
|
1705.0000 -133.80782 -125.87511 7.93271 2.81647 -126.43532 1069.33855
|
|
1710.0000 -135.82422 -127.97298 7.85124 2.78945 -126.83552 1002.16387
|
|
1715.0000 -134.90231 -127.92698 6.97534 2.77297 -127.07970 1071.40405
|
|
1720.0000 -134.63054 -127.03589 7.59466 2.71900 -127.87897 1023.25229
|
|
1725.0000 -135.40087 -128.47614 6.92473 2.74372 -127.51284 1059.90056
|
|
1730.0000 -134.45709 -127.40052 7.05657 2.72824 -127.74211 979.33857
|
|
1735.0000 -133.98849 -126.34671 7.64178 2.78155 -126.95263 1024.28475
|
|
1740.0000 -134.11032 -125.99337 8.11696 2.82614 -126.29210 1074.59742
|
|
1745.0000 -135.28208 -127.23883 8.04325 2.75576 -127.33461 1019.06935
|
|
1750.0000 -135.28280 -128.30816 6.97463 2.72739 -127.75479 1015.80488
|
|
MELTING PROCESS: loop number 8 T-loop= 1135.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1135.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.09806 -2.91706 0.12263
|
|
force_rgl> df(natom) -1.18832 0.94821 -6.71092
|
|
1755.0000 -134.73485 -126.01467 8.72017 2.75717 -127.31363 1047.43771
|
|
1760.0000 -134.52425 -126.61364 7.91061 2.77738 -127.01432 1084.65661
|
|
1765.0000 -133.44342 -125.95357 7.48985 2.86165 -125.76618 1095.24786
|
|
1770.0000 -133.78505 -126.26937 7.51568 2.87578 -125.55686 1084.97062
|
|
1775.0000 -132.91477 -122.92850 9.98627 2.93150 -124.73170 1147.25539
|
|
1780.0000 -133.17496 -124.59432 8.58064 2.99227 -123.83153 1214.91543
|
|
1785.0000 -132.80681 -124.89605 7.91076 2.88258 -125.45618 1085.36777
|
|
1790.0000 -136.71651 -127.75153 8.96499 2.83220 -126.20233 1069.29035
|
|
1795.0000 -133.73741 -126.30441 7.43300 2.75498 -127.34613 1025.93353
|
|
1800.0000 -134.46080 -125.39916 9.06165 2.84416 -126.02527 1092.80115
|
|
1805.0000 -133.13511 -123.39948 9.73562 2.93084 -124.74151 1125.34206
|
|
1810.0000 -133.03202 -123.91088 9.12115 3.01887 -123.43767 1264.73363
|
|
1815.0000 -131.59103 -120.88737 10.70367 3.06875 -122.69881 1249.52216
|
|
1820.0000 -132.01432 -124.66418 7.35014 3.05966 -122.83353 1211.47737
|
|
1825.0000 -132.62826 -124.59003 8.03823 2.93566 -124.67002 1147.12194
|
|
1830.0000 -131.91860 -122.79741 9.12119 3.02636 -123.32666 1177.75170
|
|
1835.0000 -133.60819 -124.61166 8.99653 3.00410 -123.65635 1182.16643
|
|
1840.0000 -133.66417 -124.99302 8.67115 2.94117 -124.58840 1159.27895
|
|
1845.0000 -134.39998 -126.76419 7.63579 2.83530 -126.15652 1101.83384
|
|
1850.0000 -135.34432 -125.33161 10.01271 2.84682 -125.98579 1109.52662
|
|
1855.0000 -133.99783 -125.97720 8.02063 2.87346 -125.59136 1105.73840
|
|
1860.0000 -132.70843 -124.23740 8.47104 2.88959 -125.35243 1095.06755
|
|
1865.0000 -132.44105 -122.73524 9.70581 2.98831 -123.89024 1163.57116
|
|
1870.0000 -130.84358 -122.40459 8.43900 3.07617 -122.58898 1292.29032
|
|
1875.0000 -130.89254 -122.93059 7.96195 3.07206 -122.64989 1260.23896
|
|
1880.0000 -133.44298 -124.75717 8.68581 2.97830 -124.03854 1212.16435
|
|
1885.0000 -133.51943 -125.02181 8.49762 2.90594 -125.11024 1121.28706
|
|
1890.0000 -132.49587 -124.27056 8.22531 2.97754 -124.04978 1175.32978
|
|
1895.0000 -133.05703 -124.11397 8.94307 2.91826 -124.92774 1172.27929
|
|
1900.0000 -134.40430 -125.52199 8.88231 2.90886 -125.06700 1122.08543
|
|
1905.0000 -133.00230 -123.81179 9.19051 2.91771 -124.93586 1175.84630
|
|
1910.0000 -132.90362 -123.36277 9.54085 2.99604 -123.77575 1211.78073
|
|
1915.0000 -133.38955 -125.94785 7.44170 2.94847 -124.48031 1151.84559
|
|
1920.0000 -132.63265 -124.43600 8.19665 2.93176 -124.72780 1104.80427
|
|
1925.0000 -132.51477 -123.99078 8.52399 2.98368 -123.95885 1200.63515
|
|
1930.0000 -134.79725 -126.28185 8.51540 2.92778 -124.78682 1142.60421
|
|
1935.0000 -133.07881 -124.78269 8.29613 2.90275 -125.15752 1101.46267
|
|
1940.0000 -131.77129 -123.01955 8.75174 2.96743 -124.19952 1188.19319
|
|
1945.0000 -133.77854 -125.98818 7.79036 2.91270 -125.01018 1121.44481
|
|
1950.0000 -132.58065 -124.03810 8.54255 3.00927 -123.57977 1174.42276
|
|
1955.0000 -133.17374 -123.54444 9.62930 3.00030 -123.71267 1218.77955
|
|
1960.0000 -132.02633 -124.06917 7.95716 2.99044 -123.85866 1193.18486
|
|
1965.0000 -131.78101 -124.20024 7.58077 2.97247 -124.12480 1176.31951
|
|
1970.0000 -132.28629 -122.61707 9.66923 3.01729 -123.46101 1207.40292
|
|
1975.0000 -132.04623 -122.57781 9.46842 3.01164 -123.54477 1233.60389
|
|
1980.0000 -133.86132 -125.99361 7.86770 2.97668 -124.06253 1169.30888
|
|
1985.0000 -132.30184 -123.43135 8.87050 2.98559 -123.93053 1176.00231
|
|
1990.0000 -132.91968 -124.46645 8.45324 2.93058 -124.74530 1128.59789
|
|
1995.0000 -132.01046 -123.58507 8.42539 2.98649 -123.91722 1177.67969
|
|
2000.0000 -131.26526 -122.71502 8.55024 2.96306 -124.26419 1161.60206
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 56.8313660 [s].
|
|
main_MD> Deallocating global variables
|