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_81.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 = 81 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: 81 8100
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main_MD> Size of nv and nvoiz: 81 8100
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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 = 81
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 7.9359239287015534E-002 1.3974559377014776E-003 3.3323569359558658E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33042871050137257 0.33427518411504342 0.29300923321961325 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) 3.25821 -0.36236 0.79014
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force_rgl> df(natom) -0.94330 -0.60189 2.40396
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preparo> THERMALIZATION PROCESS AT 312.20318244167214
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -203.59783363213165 3.9477015378907456 -207.54553517002239 3.9860634478026404E-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= 411.00000000000000
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main_MD> interactions number 1 at Temperature= 411.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.48224 -1.25538 -0.95413
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force_rgl> df(natom) 0.17262 0.89416 0.87409
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5.0000 -207.02492 -203.28221 3.74271 1.89024 -203.56332 383.67768
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10.0000 -207.66536 -203.10759 4.55777 1.91220 -203.15223 404.08200
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15.0000 -207.61933 -203.49600 4.12334 1.90831 -203.22496 397.13321
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20.0000 -207.22213 -202.92172 4.30041 1.88678 -203.62809 377.96328
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25.0000 -206.98358 -202.45449 4.52909 1.94300 -202.57552 418.92866
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30.0000 -207.46717 -202.72721 4.73996 1.92929 -202.83223 411.29319
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35.0000 -207.42577 -203.95534 3.47042 1.90558 -203.27606 390.27916
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40.0000 -206.82659 -203.14265 3.68395 1.88687 -203.62640 371.61672
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45.0000 -206.89767 -203.20424 3.69343 1.92384 -202.93422 400.04336
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50.0000 -206.21816 -201.93257 4.28559 1.94098 -202.61338 410.96790
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55.0000 -207.27235 -203.25480 4.01755 1.94685 -202.50357 420.49938
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60.0000 -207.46632 -203.26246 4.20386 1.91453 -203.10857 396.63371
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65.0000 -205.81553 -201.26934 4.54619 1.95596 -202.33304 432.05681
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70.0000 -207.42218 -202.26100 5.16117 1.97901 -201.90143 445.32369
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75.0000 -207.39795 -202.89781 4.50013 1.90496 -203.28764 397.07185
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80.0000 -206.14336 -201.93784 4.20552 1.94038 -202.62468 425.65376
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85.0000 -206.81931 -201.71488 5.10443 1.98062 -201.87125 462.65030
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90.0000 -206.80421 -201.78443 5.01978 1.98349 -201.81765 446.50726
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95.0000 -207.57917 -202.70193 4.87724 1.97172 -202.03795 451.48375
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100.0000 -207.84748 -203.26403 4.58345 1.94232 -202.58835 433.23972
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105.0000 -207.24456 -202.96945 4.27512 1.92957 -202.82704 420.22506
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110.0000 -207.43484 -202.96126 4.47358 1.92252 -202.95895 415.25593
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115.0000 -207.74432 -202.91876 4.82556 1.95279 -202.39232 447.82929
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120.0000 -207.51193 -203.42819 4.08373 1.91873 -203.02988 415.52911
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125.0000 -207.96344 -203.80647 4.15697 1.89672 -203.44193 387.34526
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130.0000 -207.45288 -203.04015 4.41273 1.89016 -203.56473 380.26314
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135.0000 -207.76998 -203.49868 4.27130 1.89964 -203.38730 399.20948
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140.0000 -207.80408 -202.75974 5.04434 1.91793 -203.04498 414.53451
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145.0000 -208.04211 -203.94911 4.09300 1.90226 -203.33818 400.94928
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150.0000 -207.93754 -204.18022 3.75732 1.87278 -203.89011 373.47062
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155.0000 -207.19420 -202.91587 4.27834 1.89784 -203.42109 397.09063
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160.0000 -207.48799 -203.40578 4.08221 1.90101 -203.36174 391.63667
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165.0000 -207.02605 -203.45723 3.56882 1.89875 -203.40396 384.20030
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170.0000 -207.74677 -202.94545 4.80131 1.91186 -203.15862 406.55421
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175.0000 -207.63676 -202.84119 4.79557 1.90696 -203.25033 407.43609
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180.0000 -207.53439 -203.62270 3.91169 1.88412 -203.67794 381.54968
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185.0000 -207.35868 -202.28715 5.07153 1.92743 -202.86709 421.04297
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190.0000 -207.15530 -202.94097 4.21433 1.93032 -202.81303 422.74697
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195.0000 -206.80312 -202.57103 4.23209 1.95033 -202.43830 438.25645
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200.0000 -207.31582 -202.66007 4.65575 1.93601 -202.70636 429.85209
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205.0000 -207.27413 -202.42692 4.84720 1.94824 -202.47750 440.13503
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210.0000 -207.02374 -202.70198 4.32176 1.93121 -202.79626 421.09099
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215.0000 -207.04869 -202.94914 4.09955 1.91476 -203.10418 411.27641
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220.0000 -207.89086 -203.53192 4.35894 1.90853 -203.22096 407.71263
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225.0000 -207.03870 -202.76696 4.27175 1.91403 -203.11797 412.21423
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230.0000 -206.46182 -202.56595 3.89586 1.94471 -202.54358 421.87073
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235.0000 -206.85060 -202.19613 4.65447 1.95030 -202.43884 425.39221
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240.0000 -206.80594 -203.08592 3.72001 1.91290 -203.13900 405.63425
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245.0000 -206.47162 -202.76061 3.71101 1.95049 -202.43529 441.73704
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250.0000 -207.78277 -203.26310 4.51967 1.92072 -202.99258 418.09114
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MELTING PROCESS: loop number 2 T-loop= 511.00000000000000
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main_MD> interactions number 2 at Temperature= 511.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.44890 -0.63714 0.09034
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force_rgl> df(natom) -0.63134 -0.50606 0.29977
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255.0000 -207.14431 -202.49303 4.65128 1.95256 -202.39659 440.92936
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260.0000 -206.50622 -200.35373 6.15249 1.99861 -201.53444 477.11801
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265.0000 -206.67854 -201.59403 5.08451 2.02144 -201.10710 481.19396
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270.0000 -204.94026 -199.33192 5.60835 2.05476 -200.48335 513.95333
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275.0000 -206.74225 -201.77219 4.97005 2.04650 -200.63807 515.58196
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280.0000 -205.84096 -201.17464 4.66632 2.01044 -201.31313 486.02558
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285.0000 -205.10301 -199.65979 5.44322 2.05745 -200.43305 499.45871
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290.0000 -205.01139 -199.45618 5.55521 2.11330 -199.38750 534.74278
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295.0000 -205.95845 -200.39807 5.56038 2.07781 -200.05191 517.67909
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300.0000 -204.92620 -198.90880 6.01740 2.06290 -200.33087 503.66847
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305.0000 -204.41596 -198.55745 5.85851 2.15505 -198.60591 542.11987
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310.0000 -205.10904 -199.01338 6.09566 2.13467 -198.98732 543.65938
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315.0000 -203.41322 -197.69828 5.71493 2.17641 -198.20597 559.16812
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320.0000 -204.17581 -198.61295 5.56286 2.19851 -197.79229 590.85442
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325.0000 -205.82751 -200.65628 5.17123 2.09143 -199.79682 515.29334
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330.0000 -205.68420 -200.64113 5.04307 2.04580 -200.65104 497.59483
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335.0000 -205.52712 -200.28155 5.24557 2.04934 -200.58480 499.01496
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340.0000 -205.40766 -200.04665 5.36100 2.09021 -199.81963 532.11707
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345.0000 -205.36157 -199.79169 5.56988 2.08595 -199.89946 529.49813
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350.0000 -205.04676 -199.57980 5.46695 2.10334 -199.57384 542.89770
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355.0000 -205.58977 -200.59728 4.99249 2.09096 -199.80562 504.81829
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360.0000 -205.46551 -200.52685 4.93866 2.06807 -200.23412 475.00134
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365.0000 -205.23893 -199.01326 6.22567 2.09799 -199.67405 502.28182
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370.0000 -204.87556 -199.44596 5.42960 2.12592 -199.15112 530.39208
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375.0000 -204.57096 -199.44324 5.12771 2.10734 -199.49892 527.60393
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380.0000 -205.26168 -200.62439 4.63729 2.09744 -199.68438 531.62616
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385.0000 -204.80417 -199.33653 5.46764 2.09135 -199.79839 508.42549
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390.0000 -205.20623 -200.09179 5.11444 2.10517 -199.53964 525.26390
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395.0000 -204.94274 -199.48889 5.45385 2.09814 -199.67117 527.13999
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400.0000 -204.33241 -199.38426 4.94815 2.12886 -199.09606 547.31480
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405.0000 -204.63123 -199.86904 4.76219 2.11799 -199.29961 508.60040
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410.0000 -205.68320 -200.66470 5.01850 2.07790 -200.05022 484.60511
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415.0000 -205.61211 -200.59700 5.01511 2.06484 -200.29473 502.26430
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420.0000 -205.16100 -200.21551 4.94549 2.06821 -200.23159 508.69584
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425.0000 -206.27984 -201.65879 4.62106 2.06075 -200.37122 496.15250
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430.0000 -204.92685 -200.16945 4.75740 2.02671 -201.00841 471.20346
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435.0000 -204.59634 -200.15060 4.44574 2.05558 -200.46797 478.60026
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440.0000 -205.44813 -200.72562 4.72251 2.09623 -199.70693 509.54604
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445.0000 -205.33512 -199.70574 5.62938 2.06169 -200.35364 500.46727
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450.0000 -204.66288 -199.62357 5.03932 2.09756 -199.68212 521.22043
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455.0000 -204.98529 -199.35645 5.62884 2.11722 -199.31409 533.55233
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460.0000 -205.96409 -200.42354 5.54055 2.10947 -199.45922 529.34717
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465.0000 -205.82361 -201.18964 4.63398 2.02278 -201.08203 473.89454
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470.0000 -206.34945 -200.96678 5.38267 2.03585 -200.83741 479.59493
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475.0000 -205.46538 -200.57269 4.89269 2.03806 -200.79602 479.39435
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480.0000 -205.97350 -200.75952 5.21398 2.02147 -201.10658 473.38309
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485.0000 -205.62003 -199.95071 5.66932 2.05966 -200.39157 508.35122
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490.0000 -205.90481 -200.26057 5.64424 2.08968 -199.82968 530.21782
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495.0000 -206.29358 -200.70712 5.58646 2.02919 -200.96209 492.69532
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500.0000 -204.91216 -200.42009 4.49206 2.07763 -200.05514 522.06850
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MELTING PROCESS: loop number 3 T-loop= 611.00000000000000
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main_MD> interactions number 3 at Temperature= 611.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.11784 -0.06083 0.32652
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force_rgl> df(natom) 2.00666 0.53278 -0.61697
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505.0000 -204.34420 -197.42642 6.91778 2.13079 -199.05993 554.66970
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510.0000 -204.31265 -197.43271 6.87994 2.20187 -197.72936 584.38625
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515.0000 -203.38983 -196.38034 7.00949 2.22441 -197.30734 602.03471
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520.0000 -201.27390 -195.47725 5.79665 2.29638 -195.96009 646.62916
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525.0000 -204.02365 -198.38192 5.64173 2.27999 -196.26684 618.66248
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530.0000 -203.10382 -197.20871 5.89511 2.23237 -197.15833 568.32128
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535.0000 -202.53972 -196.34482 6.19489 2.26019 -196.63750 592.96950
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540.0000 -202.51897 -196.06991 6.44906 2.27581 -196.34515 603.48889
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545.0000 -201.45324 -194.56903 6.88421 2.31361 -195.63746 624.17473
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550.0000 -202.99549 -197.01006 5.98543 2.30933 -195.71754 640.62461
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555.0000 -203.72627 -195.81493 7.91133 2.26983 -196.45700 615.91012
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560.0000 -204.08328 -197.24900 6.83428 2.24107 -196.99552 585.54657
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565.0000 -203.50718 -197.26035 6.24683 2.22119 -197.36758 603.25087
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570.0000 -203.45490 -197.38892 6.06598 2.20181 -197.73050 588.18816
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575.0000 -203.53337 -196.51029 7.02308 2.25647 -196.70713 624.44752
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580.0000 -202.20086 -195.53569 6.66518 2.34743 -195.00436 676.23559
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585.0000 -203.07657 -196.59275 6.48381 2.27730 -196.31713 614.41764
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590.0000 -203.10046 -197.60691 5.49355 2.27284 -196.40067 602.59128
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595.0000 -202.85241 -196.11566 6.73675 2.23639 -197.08307 559.68969
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600.0000 -202.64322 -195.99307 6.65015 2.31764 -195.56212 628.54192
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605.0000 -202.27644 -195.48229 6.79415 2.29676 -195.95296 617.42612
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610.0000 -200.76943 -194.25348 6.51596 2.34926 -194.97000 639.99049
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615.0000 -201.43061 -194.89473 6.53587 2.39866 -194.04528 679.48383
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620.0000 -203.92611 -198.44380 5.48231 2.25227 -196.78578 563.82509
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625.0000 -202.96058 -196.21993 6.74065 2.22975 -197.20742 566.27027
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630.0000 -202.75256 -196.44932 6.30323 2.25648 -196.70708 583.32863
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635.0000 -202.91933 -196.29159 6.62774 2.24346 -196.95074 598.75435
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640.0000 -203.23383 -196.94586 6.28797 2.27126 -196.43023 615.37757
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645.0000 -204.41874 -198.35753 6.06121 2.22533 -197.29008 585.78865
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650.0000 -203.26928 -197.43912 5.83015 2.20458 -197.67851 584.08551
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655.0000 -202.86770 -197.29545 5.57226 2.24489 -196.92403 599.10152
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660.0000 -202.60913 -196.43729 6.17184 2.25246 -196.78232 565.20944
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665.0000 -202.17330 -195.36773 6.80557 2.31511 -195.60932 615.97254
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670.0000 -202.88744 -195.96548 6.92196 2.30936 -195.71709 630.35687
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675.0000 -203.78562 -198.04022 5.74540 2.22147 -197.36235 572.82268
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680.0000 -203.37653 -197.55972 5.81681 2.21556 -197.47302 571.47379
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685.0000 -204.63478 -198.40639 6.22839 2.21671 -197.45159 581.92938
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690.0000 -202.86481 -196.78230 6.08251 2.20469 -197.67648 569.18359
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695.0000 -202.65945 -196.30821 6.35124 2.25992 -196.64251 598.30317
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700.0000 -202.36598 -195.55147 6.81451 2.27973 -196.27170 631.09149
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705.0000 -202.17383 -195.99025 6.18358 2.30185 -195.85759 655.37236
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710.0000 -202.84591 -196.03637 6.80954 2.31078 -195.69042 661.28471
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715.0000 -202.14808 -195.77959 6.36850 2.27160 -196.42384 620.43830
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720.0000 -203.76067 -198.31547 5.44520 2.18229 -198.09581 549.65335
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725.0000 -203.41521 -197.33780 6.07741 2.19533 -197.85174 573.21582
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730.0000 -200.81169 -194.96244 5.84925 2.28977 -196.08371 610.99407
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735.0000 -200.01312 -193.08270 6.93043 2.38851 -194.23533 664.56820
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740.0000 -200.82423 -194.30950 6.51473 2.41054 -193.82278 691.01978
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745.0000 -202.76077 -196.71151 6.04925 2.28383 -196.19493 585.19732
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750.0000 -202.84564 -197.18806 5.65759 2.27918 -196.28196 599.88983
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MELTING PROCESS: loop number 4 T-loop= 711.00000000000000
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main_MD> interactions number 4 at Temperature= 711.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -6.17825 0.49549 1.28579
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force_rgl> df(natom) 2.29245 3.21751 -1.05258
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755.0000 -201.43760 -193.69910 7.73850 2.30653 -195.76995 616.38062
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760.0000 -199.38177 -192.92091 6.46086 2.43017 -193.45531 701.96183
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765.0000 -200.70176 -193.49232 7.20944 2.46830 -192.74153 700.25941
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770.0000 -201.30322 -193.36194 7.94128 2.40654 -193.89772 703.29839
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775.0000 -201.71806 -194.79674 6.92131 2.39961 -194.02748 673.68256
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780.0000 -200.22787 -191.82410 8.40377 2.44730 -193.13461 702.64404
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785.0000 -200.44696 -192.63812 7.80884 2.47040 -192.70230 706.36374
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790.0000 -199.89770 -193.45395 6.44374 2.50593 -192.03707 742.66063
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795.0000 -200.58669 -193.03978 7.54691 2.43345 -193.39398 693.01610
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800.0000 -199.97474 -192.20153 7.77321 2.51564 -191.85541 752.59279
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805.0000 -199.54934 -191.38741 8.16193 2.49663 -192.21116 759.93527
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810.0000 -199.21639 -191.53543 7.68096 2.53228 -191.54372 741.54318
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815.0000 -200.70834 -192.14620 8.56214 2.49328 -192.27385 757.74977
|
|
820.0000 -200.61720 -192.21403 8.40317 2.51407 -191.88477 776.07290
|
|
825.0000 -199.54453 -191.57961 7.96492 2.50972 -191.96623 737.57139
|
|
830.0000 -202.00314 -194.13476 7.86838 2.46780 -192.75092 743.65208
|
|
835.0000 -202.53320 -194.27208 8.26112 2.36244 -194.72337 652.80736
|
|
840.0000 -200.36369 -193.79476 6.56893 2.37708 -194.44922 672.27975
|
|
845.0000 -200.06014 -193.18191 6.87823 2.41979 -193.64978 716.98224
|
|
850.0000 -201.36371 -193.30167 8.06204 2.42533 -193.54608 691.31508
|
|
855.0000 -198.68363 -191.87082 6.81281 2.49468 -192.24779 750.29941
|
|
860.0000 -199.79934 -192.01810 7.78125 2.49979 -192.15204 743.78535
|
|
865.0000 -201.23909 -194.19686 7.04223 2.44043 -193.26323 722.03487
|
|
870.0000 -201.32158 -194.69067 6.63091 2.40332 -193.95802 685.08143
|
|
875.0000 -201.51266 -193.25195 8.26071 2.41247 -193.78671 695.51166
|
|
880.0000 -201.35062 -192.97220 8.37842 2.44801 -193.12135 712.07614
|
|
885.0000 -203.01783 -196.13866 6.87917 2.37418 -194.50356 659.38632
|
|
890.0000 -203.09005 -196.44999 6.64006 2.28825 -196.11219 619.24605
|
|
895.0000 -202.23301 -193.91083 8.32218 2.33227 -195.28806 650.78929
|
|
900.0000 -200.48622 -192.80147 7.68475 2.42696 -193.51541 706.99408
|
|
905.0000 -199.85143 -191.16478 8.68665 2.51519 -191.86369 733.66528
|
|
910.0000 -199.39576 -191.27296 8.12280 2.54310 -191.34134 771.77082
|
|
915.0000 -200.87848 -193.91834 6.96014 2.47715 -192.57591 725.40555
|
|
920.0000 -200.99545 -194.71078 6.28468 2.39519 -194.11020 681.06816
|
|
925.0000 -201.67758 -194.07860 7.59898 2.35993 -194.77036 678.21169
|
|
930.0000 -199.89241 -191.82500 8.06741 2.47163 -192.67917 701.17415
|
|
935.0000 -200.59125 -193.23035 7.36090 2.48295 -192.46731 722.82550
|
|
940.0000 -200.97267 -193.49549 7.47718 2.40053 -194.01032 686.48993
|
|
945.0000 -200.41662 -193.23420 7.18242 2.40589 -193.90987 691.28717
|
|
950.0000 -198.92642 -192.24420 6.68223 2.46700 -192.76584 720.69592
|
|
955.0000 -199.50076 -192.51635 6.98441 2.49714 -192.20168 712.45988
|
|
960.0000 -199.60927 -192.18167 7.42760 2.49069 -192.32247 747.46274
|
|
965.0000 -200.70394 -193.56586 7.13808 2.44502 -193.17746 711.00508
|
|
970.0000 -201.22396 -194.99699 6.22697 2.37643 -194.46138 669.65112
|
|
975.0000 -201.38676 -194.03677 7.34999 2.38408 -194.31828 680.37404
|
|
980.0000 -200.35587 -192.54242 7.81345 2.45528 -192.98526 716.86957
|
|
985.0000 -202.27537 -195.26580 7.00958 2.44062 -193.25966 712.48894
|
|
990.0000 -201.14964 -194.63354 6.51610 2.32639 -195.39816 641.88025
|
|
995.0000 -201.01909 -193.03482 7.98427 2.37334 -194.51931 655.17581
|
|
1000.0000 -200.27663 -192.66167 7.61496 2.45509 -192.98885 708.47282
|
|
MELTING PROCESS: loop number 5 T-loop= 811.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 811.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.19885 -1.45097 -0.56462
|
|
force_rgl> df(natom) 0.62117 2.72147 -0.08824
|
|
1005.0000 -199.34568 -191.10241 8.24327 2.53009 -191.58485 759.66238
|
|
1010.0000 -198.67124 -189.75362 8.91761 2.57182 -190.80368 778.29144
|
|
1015.0000 -196.56072 -189.04273 7.51798 2.62551 -189.79852 787.07872
|
|
1020.0000 -196.94409 -188.51543 8.42865 2.63716 -189.58031 790.94253
|
|
1025.0000 -199.12677 -190.96946 8.15731 2.59002 -190.46293 809.30653
|
|
1030.0000 -199.00086 -190.64708 8.35378 2.54909 -191.22903 784.48328
|
|
1035.0000 -196.27174 -187.12906 9.14268 2.66423 -189.07361 843.37552
|
|
1040.0000 -196.88433 -186.59496 10.28937 2.78606 -186.79290 925.02057
|
|
1045.0000 -198.75700 -189.58500 9.17200 2.71599 -188.10458 884.94833
|
|
1050.0000 -198.51187 -189.61379 8.89808 2.57217 -190.79698 774.06755
|
|
1055.0000 -196.79609 -188.95516 7.84094 2.65182 -189.30586 825.02610
|
|
1060.0000 -198.65268 -190.59445 8.05823 2.59265 -190.41360 795.45460
|
|
1065.0000 -200.07191 -192.23952 7.83239 2.50077 -192.13371 723.90089
|
|
1070.0000 -198.15301 -189.38910 8.76391 2.57355 -190.77122 777.26567
|
|
1075.0000 -195.84211 -186.77975 9.06236 2.69465 -188.50417 866.02486
|
|
1080.0000 -194.73449 -186.23701 8.49748 2.80725 -186.39609 893.89067
|
|
1085.0000 -196.39823 -187.95777 8.44047 2.74291 -187.60072 884.40345
|
|
1090.0000 -199.23840 -191.44240 7.79600 2.57982 -190.65388 780.41893
|
|
1095.0000 -198.53283 -188.50717 10.02566 2.65470 -189.25194 824.90503
|
|
1100.0000 -198.89984 -190.54275 8.35709 2.64327 -189.46600 847.84693
|
|
1105.0000 -198.56943 -190.59775 7.97167 2.60443 -190.19318 823.32862
|
|
1110.0000 -197.48368 -188.65167 8.83201 2.65098 -189.32169 846.54360
|
|
1115.0000 -196.67399 -187.39528 9.27870 2.72761 -187.88716 864.89067
|
|
1120.0000 -197.54817 -188.97740 8.57077 2.70839 -188.24684 876.06793
|
|
1125.0000 -197.50554 -188.44867 9.05687 2.67398 -188.89114 850.34903
|
|
1130.0000 -198.79190 -190.61606 8.17584 2.61944 -189.91209 790.16433
|
|
1135.0000 -198.99203 -191.63770 7.35433 2.58598 -190.53849 806.72737
|
|
1140.0000 -198.84178 -192.38924 6.45253 2.53707 -191.45413 772.55787
|
|
1145.0000 -200.94625 -192.51358 8.43267 2.48846 -192.36414 745.50474
|
|
1150.0000 -198.77636 -191.87047 6.90590 2.50141 -192.12177 751.98478
|
|
1155.0000 -199.82159 -191.66290 8.15869 2.55518 -191.11512 776.09467
|
|
1160.0000 -198.62930 -190.18218 8.44713 2.52747 -191.63389 774.04935
|
|
1165.0000 -198.91327 -190.29605 8.61722 2.57853 -190.67790 808.43135
|
|
1170.0000 -198.95422 -190.84066 8.11356 2.59840 -190.30599 820.69350
|
|
1175.0000 -199.22147 -188.12888 11.09259 2.65177 -189.30680 855.33601
|
|
1180.0000 -195.66091 -188.30069 7.36022 2.67923 -188.79272 844.22940
|
|
1185.0000 -198.23075 -189.80878 8.42197 2.66555 -189.04898 824.82615
|
|
1190.0000 -199.88462 -191.74316 8.14146 2.58147 -190.62299 803.19070
|
|
1195.0000 -200.16272 -191.71865 8.44407 2.55221 -191.17074 804.40474
|
|
1200.0000 -199.95870 -191.96840 7.99030 2.58112 -190.62944 799.78875
|
|
1205.0000 -199.77969 -191.42814 8.35154 2.55467 -191.12468 775.34897
|
|
1210.0000 -198.54937 -190.32360 8.22577 2.56851 -190.86551 787.54335
|
|
1215.0000 -198.38893 -192.37583 6.01310 2.52416 -191.69588 758.38673
|
|
1220.0000 -197.93386 -189.58920 8.34466 2.55844 -191.05414 767.61461
|
|
1225.0000 -199.69889 -191.82477 7.87413 2.57004 -190.83692 779.05308
|
|
1230.0000 -198.88179 -189.39162 9.49017 2.59960 -190.28362 807.13281
|
|
1235.0000 -194.83631 -186.05035 8.78596 2.71054 -188.20671 867.53416
|
|
1240.0000 -196.80882 -185.51318 11.29564 2.82769 -186.01349 921.44823
|
|
1245.0000 -197.06325 -187.21734 9.84591 2.81562 -186.23947 959.68831
|
|
1250.0000 -196.03720 -185.52200 10.51519 2.77298 -187.03770 890.30697
|
|
MELTING PROCESS: loop number 6 T-loop= 911.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 911.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.43469 -1.73129 1.69867
|
|
force_rgl> df(natom) 1.36936 1.67045 -3.61402
|
|
1255.0000 -196.95923 -186.46252 10.49671 2.80838 -186.37506 943.98843
|
|
1260.0000 -196.65232 -185.68572 10.96660 2.79540 -186.61796 924.90314
|
|
1265.0000 -198.04958 -188.56169 9.48789 2.81476 -186.25553 964.26258
|
|
1270.0000 -197.83662 -187.72862 10.10800 2.71203 -188.17868 862.25169
|
|
1275.0000 -195.87614 -185.57301 10.30314 2.77015 -187.09070 899.86959
|
|
1280.0000 -194.45137 -184.04648 10.40489 2.86190 -185.37300 961.68053
|
|
1285.0000 -194.43459 -185.93697 8.49761 2.83726 -185.83426 939.59890
|
|
1290.0000 -196.73495 -186.97629 9.75866 2.76153 -187.25206 893.52031
|
|
1295.0000 -194.98329 -184.28351 10.69977 2.84026 -185.77823 967.70283
|
|
1300.0000 -196.29130 -185.89038 10.40092 2.90617 -184.54426 987.07128
|
|
1305.0000 -196.31218 -186.01960 10.29258 2.87955 -185.04258 985.64213
|
|
1310.0000 -196.56875 -186.39667 10.17208 2.78956 -186.72741 927.61615
|
|
1315.0000 -195.46208 -186.36213 9.09995 2.81644 -186.22421 944.32090
|
|
1320.0000 -197.98076 -188.14216 9.83860 2.79438 -186.63710 928.26426
|
|
1325.0000 -198.05104 -187.54624 10.50480 2.74061 -187.64363 886.69366
|
|
1330.0000 -196.78771 -188.23199 8.55573 2.73222 -187.80069 878.73218
|
|
1335.0000 -197.06882 -188.64706 8.42176 2.69570 -188.48451 856.21817
|
|
1340.0000 -197.33658 -187.82819 9.50838 2.72097 -188.01131 898.11661
|
|
1345.0000 -197.39854 -188.08540 9.31313 2.73737 -187.70432 904.05188
|
|
1350.0000 -197.42413 -186.53316 10.89097 2.76010 -187.27878 898.22404
|
|
1355.0000 -195.20310 -184.60725 10.59586 2.88843 -184.87635 979.73059
|
|
1360.0000 -196.79318 -186.09467 10.69851 2.85189 -185.56047 947.95411
|
|
1365.0000 -194.71003 -184.56570 10.14433 2.83389 -185.89751 973.86324
|
|
1370.0000 -193.29467 -183.73493 9.55974 2.87500 -185.12782 994.26849
|
|
1375.0000 -195.26944 -184.90219 10.36726 2.88845 -184.87602 981.35410
|
|
1380.0000 -195.19538 -186.12173 9.07365 2.82951 -185.97943 925.74435
|
|
1385.0000 -195.02402 -185.82658 9.19744 2.79912 -186.54830 927.25807
|
|
1390.0000 -195.50375 -185.77794 9.72581 2.80620 -186.41576 907.87262
|
|
1395.0000 -194.69577 -183.94787 10.74790 2.93945 -183.92137 1020.41761
|
|
1400.0000 -196.21902 -186.42661 9.79241 2.84470 -185.69513 963.14365
|
|
1405.0000 -197.69541 -188.69654 8.99886 2.71961 -188.03694 883.87594
|
|
1410.0000 -194.97817 -184.82996 10.14821 2.80275 -186.48048 933.71757
|
|
1415.0000 -196.83284 -186.71278 10.12006 2.82244 -186.11184 946.79337
|
|
1420.0000 -196.03769 -187.61493 8.42275 2.74281 -187.60251 916.38187
|
|
1425.0000 -197.58045 -188.21760 9.36285 2.75824 -187.31367 897.64107
|
|
1430.0000 -196.35424 -185.84937 10.50487 2.77456 -187.00816 919.18156
|
|
1435.0000 -195.24619 -186.92882 8.31737 2.76696 -187.15034 889.31292
|
|
1440.0000 -196.08438 -187.14614 8.93823 2.74718 -187.52063 884.94435
|
|
1445.0000 -196.05389 -185.51887 10.53502 2.81704 -186.21294 974.25804
|
|
1450.0000 -195.58328 -184.68326 10.90002 2.90310 -184.60172 1005.38418
|
|
1455.0000 -198.35466 -189.14884 9.20581 2.74428 -187.57500 891.57504
|
|
1460.0000 -196.03700 -186.73182 9.30518 2.68496 -188.68546 845.28035
|
|
1465.0000 -196.58194 -186.81531 9.76663 2.76253 -187.23334 920.82285
|
|
1470.0000 -196.94072 -188.27774 8.66299 2.79966 -186.53824 925.52952
|
|
1475.0000 -197.18598 -187.16510 10.02087 2.74879 -187.49059 898.47019
|
|
1480.0000 -196.52530 -187.83354 8.69176 2.73013 -187.83985 874.04266
|
|
1485.0000 -195.20995 -186.12947 9.08048 2.79587 -186.60922 936.35538
|
|
1490.0000 -196.09967 -186.10038 9.99929 2.79289 -186.66490 934.86385
|
|
1495.0000 -196.68693 -187.70911 8.97783 2.79505 -186.62462 941.65568
|
|
1500.0000 -197.28492 -186.23668 11.04824 2.80813 -186.37960 948.98784
|
|
MELTING PROCESS: loop number 7 T-loop= 1011.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1011.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.02541 -0.12244 0.90446
|
|
force_rgl> df(natom) 0.22085 -0.57326 0.87274
|
|
1505.0000 -192.16949 -183.11022 9.05927 2.91533 -184.37277 1000.36812
|
|
1510.0000 -194.48854 -184.54231 9.94623 2.93191 -184.06244 1020.68767
|
|
1515.0000 -194.55660 -185.41357 9.14303 2.87869 -185.05867 980.15690
|
|
1520.0000 -193.69450 -183.99319 9.70132 2.89519 -184.74987 988.52228
|
|
1525.0000 -196.29888 -185.43416 10.86472 2.93120 -184.07575 1031.55405
|
|
1530.0000 -195.28013 -184.81280 10.46733 2.89491 -184.75513 996.85963
|
|
1535.0000 -194.42611 -184.92718 9.49893 2.87842 -185.06376 985.51719
|
|
1540.0000 -194.34566 -183.09757 11.24809 2.95301 -183.66739 1030.78656
|
|
1545.0000 -194.94079 -184.71438 10.22641 2.90410 -184.58310 989.92060
|
|
1550.0000 -193.63983 -183.64700 9.99283 2.95681 -183.59619 991.92241
|
|
1555.0000 -196.10385 -183.67116 12.43270 2.95760 -183.58158 1040.57227
|
|
1560.0000 -194.40253 -182.36631 12.03622 2.97164 -183.31869 1035.73691
|
|
1565.0000 -193.71251 -182.98486 10.72765 2.95795 -183.57487 1006.29734
|
|
1570.0000 -195.32058 -185.59785 9.72274 2.93980 -183.91479 992.34865
|
|
1575.0000 -193.55315 -184.44087 9.11228 2.81328 -186.28320 948.48094
|
|
1580.0000 -196.71002 -184.50405 12.20597 2.90028 -184.65459 998.99737
|
|
1585.0000 -195.16677 -185.27111 9.89565 2.79599 -186.60695 955.55362
|
|
1590.0000 -195.43331 -185.78391 9.64940 2.84786 -185.63587 951.94989
|
|
1595.0000 -197.18184 -188.33881 8.84303 2.78928 -186.73250 919.73748
|
|
1600.0000 -196.50642 -186.88929 9.61713 2.73771 -187.69799 897.14183
|
|
1605.0000 -194.38882 -183.71460 10.67422 2.83834 -185.81419 951.27379
|
|
1610.0000 -194.82232 -184.71442 10.10789 2.94891 -183.74418 1024.35794
|
|
1615.0000 -195.65556 -183.85024 11.80531 2.88938 -184.85870 990.35445
|
|
1620.0000 -193.82911 -181.58599 12.24312 3.02908 -182.24336 1063.60814
|
|
1625.0000 -193.08460 -182.20165 10.88294 3.06651 -181.54262 1112.25117
|
|
1630.0000 -195.61412 -183.90521 11.70891 2.99241 -182.92974 1058.69733
|
|
1635.0000 -193.72515 -184.69091 9.03424 2.94827 -183.75607 1015.09153
|
|
1640.0000 -194.10349 -182.95605 11.14744 2.94434 -183.82965 1018.90155
|
|
1645.0000 -193.42842 -182.88114 10.54727 2.95731 -183.58684 1002.62262
|
|
1650.0000 -193.98842 -183.08060 10.90782 2.97470 -183.26128 1042.65640
|
|
1655.0000 -194.34758 -184.76789 9.57969 2.91584 -184.36335 1022.39997
|
|
1660.0000 -195.95650 -186.21634 9.74016 2.89168 -184.81561 1003.35543
|
|
1665.0000 -193.64927 -184.33899 9.31028 2.85796 -185.44681 974.36239
|
|
1670.0000 -195.72736 -186.19718 9.53018 2.89458 -184.76134 986.45997
|
|
1675.0000 -197.08068 -185.44947 11.63121 2.85855 -185.43575 981.30675
|
|
1680.0000 -194.49131 -183.38599 11.10532 2.90727 -184.52380 1003.30397
|
|
1685.0000 -194.46855 -181.60189 12.86666 2.98221 -183.12085 1028.79986
|
|
1690.0000 -192.34279 -181.68252 10.66028 3.04211 -181.99950 1099.09512
|
|
1695.0000 -193.80506 -182.79985 11.00520 2.95053 -183.71387 993.38210
|
|
1700.0000 -192.12706 -181.77841 10.34865 3.02255 -182.36549 1072.91780
|
|
1705.0000 -197.89484 -187.74126 10.15358 2.90270 -184.60930 1017.33493
|
|
1710.0000 -195.81840 -184.98327 10.83513 2.78527 -186.80763 925.29835
|
|
1715.0000 -196.34479 -185.10975 11.23504 2.81541 -186.24336 971.80144
|
|
1720.0000 -196.44818 -185.36039 11.08780 2.87076 -185.20716 961.75956
|
|
1725.0000 -196.93504 -185.94371 10.99133 2.86041 -185.40091 963.19739
|
|
1730.0000 -193.36902 -181.48241 11.88662 2.90058 -184.64901 1022.15432
|
|
1735.0000 -194.64381 -183.47871 11.16510 2.94296 -183.85557 1002.29766
|
|
1740.0000 -194.73470 -183.42679 11.30791 2.95730 -183.58704 1029.80750
|
|
1745.0000 -193.60258 -184.24590 9.35668 2.93678 -183.97121 1017.46504
|
|
1750.0000 -194.03053 -183.67928 10.35124 2.96709 -183.40388 1022.86490
|
|
MELTING PROCESS: loop number 8 T-loop= 1111.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1111.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.60245 -1.50356 -1.30496
|
|
force_rgl> df(natom) -3.20790 -0.09104 2.35156
|
|
1755.0000 -194.71454 -183.94784 10.76671 2.92564 -184.17986 1019.32115
|
|
1760.0000 -194.23316 -181.55633 12.67683 3.00650 -182.66614 1066.30088
|
|
1765.0000 -193.79274 -181.21366 12.57907 3.06206 -181.62598 1119.91677
|
|
1770.0000 -192.58191 -180.48714 12.09477 3.11930 -180.55442 1129.46090
|
|
1775.0000 -191.76793 -181.29848 10.46944 3.09253 -181.05548 1114.45763
|
|
1780.0000 -194.34981 -181.70648 12.64334 3.10359 -180.84846 1126.63611
|
|
1785.0000 -194.22521 -182.78984 11.43537 3.09073 -181.08921 1127.60494
|
|
1790.0000 -190.52643 -179.59487 10.93156 3.09436 -181.02117 1100.94636
|
|
1795.0000 -193.36016 -181.75781 11.60235 3.08554 -181.18640 1093.72957
|
|
1800.0000 -194.89805 -182.94756 11.95049 2.97765 -183.20610 1072.33254
|
|
1805.0000 -189.75281 -179.57152 10.18129 3.07273 -181.42618 1077.98467
|
|
1810.0000 -193.63689 -182.23353 11.40336 3.11142 -180.70182 1096.26759
|
|
1815.0000 -193.31042 -181.48518 11.82524 3.06291 -181.61011 1081.39742
|
|
1820.0000 -190.98226 -179.06136 11.92089 3.11071 -180.71519 1140.69179
|
|
1825.0000 -192.12532 -179.55902 12.56630 3.14547 -180.06442 1187.46256
|
|
1830.0000 -192.60678 -179.92440 12.68238 3.13807 -180.20304 1176.79094
|
|
1835.0000 -191.63215 -178.91719 12.71496 3.17887 -179.43921 1167.87690
|
|
1840.0000 -191.37168 -178.65355 12.71813 3.15553 -179.87610 1187.99506
|
|
1845.0000 -190.46936 -178.56499 11.90436 3.30497 -177.07847 1289.08198
|
|
1850.0000 -191.38285 -180.25675 11.12611 3.15712 -179.84641 1159.60607
|
|
1855.0000 -191.66434 -182.62381 9.04053 3.04320 -181.97909 1087.54328
|
|
1860.0000 -195.53656 -184.46818 11.06838 2.91669 -184.34745 1013.59260
|
|
1865.0000 -193.61182 -181.49846 12.11336 3.05033 -181.84559 1079.83592
|
|
1870.0000 -192.33121 -179.24784 13.08337 3.16560 -179.68762 1186.58370
|
|
1875.0000 -194.25939 -182.11355 12.14584 3.08946 -181.11304 1139.33217
|
|
1880.0000 -192.08342 -181.30491 10.77851 3.07661 -181.35356 1109.92001
|
|
1885.0000 -194.80920 -183.10610 11.70309 3.02835 -182.25692 1077.63566
|
|
1890.0000 -192.99220 -181.45334 11.53886 3.07957 -181.29805 1107.96883
|
|
1895.0000 -190.99660 -178.50769 12.48891 3.15929 -179.80573 1154.13698
|
|
1900.0000 -191.01717 -177.84982 13.16735 3.20257 -178.99556 1165.92738
|
|
1905.0000 -191.89737 -180.11830 11.77907 3.27431 -177.65248 1249.94058
|
|
1910.0000 -193.80101 -181.78447 12.01654 3.11811 -180.57663 1143.21474
|
|
1915.0000 -193.65131 -181.87950 11.77181 3.09099 -181.08432 1107.15259
|
|
1920.0000 -192.94689 -180.70304 12.24385 3.10377 -180.84503 1110.99805
|
|
1925.0000 -193.45977 -182.41834 11.04144 3.05799 -181.70206 1099.30019
|
|
1930.0000 -195.83251 -184.92920 10.90331 2.97524 -183.25123 1064.99731
|
|
1935.0000 -193.20247 -181.96584 11.23663 2.98461 -183.07577 1045.61547
|
|
1940.0000 -193.47155 -182.11258 11.35897 3.06209 -181.62541 1104.93961
|
|
1945.0000 -192.06377 -181.54728 10.51649 3.09711 -180.96968 1143.27170
|
|
1950.0000 -191.45117 -178.35999 13.09117 3.15859 -179.81888 1154.31248
|
|
1955.0000 -189.26268 -177.79274 11.46994 3.20941 -178.86743 1199.39641
|
|
1960.0000 -193.19856 -182.23060 10.96796 3.15956 -179.80064 1173.11561
|
|
1965.0000 -195.67515 -185.17501 10.50014 2.95316 -183.66471 1042.68655
|
|
1970.0000 -195.55984 -186.00950 9.55034 2.86464 -185.32186 983.37751
|
|
1975.0000 -192.64678 -181.45843 11.18835 2.95713 -183.59037 1027.34225
|
|
1980.0000 -193.86835 -182.00428 11.86407 3.00517 -182.69094 1067.26453
|
|
1985.0000 -193.47259 -182.59329 10.87930 3.07951 -181.29927 1101.76956
|
|
1990.0000 -193.25272 -182.69262 10.56010 3.06502 -181.57057 1082.76739
|
|
1995.0000 -192.25905 -181.39236 10.86670 3.01829 -182.44527 1071.47867
|
|
2000.0000 -192.02426 -180.18886 11.83540 3.04163 -182.00841 1100.07327
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 18.6249368 [s].
|
|
main_MD> Deallocating global variables
|