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_32.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 = 32 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: 32 3200
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main_MD> Size of nv and nvoiz: 32 3200
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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 = 32
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 0.11722786158689047 6.7038874109933033E-002 -0.13915374133804193 initial drift of cluster / NP1 for coalescence
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init> 0.34869177833535198 0.31841951400533658 0.32477933560750505 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9503815645251655E-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) -2.96389 0.16763 0.73886
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force_rgl> df(natom) -1.65478 -1.90400 1.25370
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preparo> THERMALIZATION PROCESS AT 330.76040164725219
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -77.823949397577138 1.1428540271627732 -78.966803424739908 3.6475837290208906E-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= 430.00000000000000
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main_MD> interactions number 1 at Temperature= 430.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.73808 1.15187 -0.59583
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force_rgl> df(natom) -1.45838 -1.65561 -0.41202
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5.0000 -78.44276 -77.24350 1.19927 1.66725 -77.59513 286.20601
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10.0000 -78.28834 -76.63567 1.65267 1.76673 -76.59246 387.78942
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15.0000 -78.30288 -76.44414 1.85874 1.76421 -76.61791 394.33548
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20.0000 -78.16219 -76.17901 1.98318 1.78840 -76.37406 407.85983
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25.0000 -78.03964 -76.00706 2.03258 1.81411 -76.11492 437.13094
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30.0000 -78.35559 -76.47045 1.88514 1.81685 -76.08733 452.74787
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35.0000 -77.88685 -76.15505 1.73180 1.77109 -76.54854 404.29569
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40.0000 -78.30606 -76.32441 1.98166 1.77425 -76.51666 413.19934
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45.0000 -77.68302 -75.18569 2.49733 1.83365 -75.91798 452.59618
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50.0000 -78.09676 -76.58470 1.51206 1.81732 -76.08253 451.03467
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55.0000 -77.80912 -76.14934 1.65979 1.79550 -76.30248 405.18373
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60.0000 -77.41940 -76.06114 1.35827 1.80447 -76.21210 388.16522
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65.0000 -78.11514 -76.38675 1.72839 1.81062 -76.15008 408.48851
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70.0000 -77.57209 -75.72568 1.84642 1.81630 -76.09281 421.34261
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75.0000 -77.52519 -75.82521 1.69998 1.84822 -75.77108 455.31221
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80.0000 -78.43864 -76.04228 2.39636 1.79691 -76.28831 397.44080
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85.0000 -77.61054 -75.55106 2.05948 1.85442 -75.70860 458.22667
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90.0000 -78.04965 -76.17965 1.87000 1.82411 -76.01409 432.55463
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95.0000 -78.09031 -76.13520 1.95510 1.78367 -76.42171 400.66014
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100.0000 -78.30850 -76.43859 1.86991 1.79785 -76.27879 428.85011
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105.0000 -77.25621 -75.55449 1.70172 1.81978 -76.05780 426.43305
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110.0000 -77.88750 -76.57052 1.31698 1.83070 -75.94774 438.08338
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115.0000 -77.84804 -76.32492 1.52312 1.77670 -76.49194 374.70261
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120.0000 -77.93263 -76.37906 1.55357 1.78855 -76.37257 397.94116
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125.0000 -77.85736 -76.22186 1.63550 1.80497 -76.20702 413.92303
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130.0000 -77.58219 -76.04042 1.54177 1.82683 -75.98671 424.19042
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135.0000 -77.26909 -75.53423 1.73486 1.84926 -75.76058 449.34000
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140.0000 -77.28684 -75.57827 1.70856 1.86666 -75.58528 467.56126
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145.0000 -77.64929 -75.96066 1.68863 1.86746 -75.57719 466.53926
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150.0000 -78.23714 -76.80558 1.43156 1.77663 -76.49273 389.87871
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155.0000 -77.71674 -76.01828 1.69846 1.77097 -76.54976 389.49218
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160.0000 -77.90121 -76.50207 1.39914 1.79554 -76.30211 404.70070
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165.0000 -78.27094 -77.08769 1.18324 1.77242 -76.53510 390.62946
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170.0000 -78.11655 -76.14656 1.96999 1.75779 -76.68261 366.07849
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175.0000 -77.49900 -75.88548 1.61351 1.83030 -75.95174 449.69203
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180.0000 -78.47513 -76.72323 1.75190 1.81597 -76.09614 424.57709
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185.0000 -78.03314 -76.79174 1.24141 1.77031 -76.55639 385.18906
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190.0000 -78.32718 -76.47573 1.85145 1.78119 -76.44676 376.41535
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195.0000 -78.30840 -76.44397 1.86443 1.78462 -76.41219 408.20069
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200.0000 -78.15200 -76.52152 1.63048 1.78357 -76.42278 401.32873
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205.0000 -77.85808 -76.19958 1.65850 1.80379 -76.21889 401.41562
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210.0000 -78.20102 -76.03901 2.16201 1.81861 -76.06953 442.16645
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215.0000 -78.16279 -76.23642 1.92637 1.80194 -76.23761 422.37609
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220.0000 -78.09305 -76.06632 2.02674 1.81717 -76.08411 426.82519
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225.0000 -78.19677 -76.48361 1.71316 1.80880 -76.16847 421.36145
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230.0000 -77.95960 -76.30790 1.65170 1.79929 -76.26429 411.13638
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235.0000 -77.64227 -76.07281 1.56946 1.79245 -76.33320 397.01672
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240.0000 -77.66592 -76.10366 1.56226 1.80085 -76.24861 383.72460
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245.0000 -77.69964 -75.84210 1.85754 1.85203 -75.73274 424.89850
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250.0000 -77.21748 -75.39269 1.82478 1.87469 -75.50427 447.25384
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MELTING PROCESS: loop number 2 T-loop= 530.00000000000000
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main_MD> interactions number 2 at Temperature= 530.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.38880 -4.92946 -2.64157
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force_rgl> df(natom) 0.10425 -0.38660 2.51036
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255.0000 -77.21565 -75.10491 2.11074 1.87453 -75.50589 464.94676
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260.0000 -76.99646 -75.02669 1.96977 1.93254 -74.92127 521.59001
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265.0000 -77.42793 -75.53275 1.89518 1.90295 -75.21943 522.80611
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270.0000 -77.14670 -75.60508 1.54162 1.87194 -75.53201 487.59965
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275.0000 -77.71378 -75.73904 1.97474 1.85721 -75.68051 452.47333
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280.0000 -77.47858 -75.34988 2.12870 1.84789 -75.77443 416.52112
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285.0000 -77.38361 -75.18987 2.19375 1.90790 -75.16961 501.24035
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290.0000 -76.87689 -74.75371 2.12318 1.94623 -74.78323 556.56608
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295.0000 -77.05197 -75.09310 1.95888 1.95460 -74.69883 531.99217
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300.0000 -77.09353 -74.59461 2.49892 1.94720 -74.77349 554.47480
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305.0000 -77.10947 -74.46991 2.63956 1.98076 -74.43515 588.47684
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310.0000 -77.10912 -74.59350 2.51563 1.96955 -74.54813 561.07793
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315.0000 -76.91701 -74.55806 2.35895 1.96353 -74.60890 554.79958
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320.0000 -77.23615 -74.72021 2.51594 1.97701 -74.47298 581.20778
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325.0000 -76.72708 -74.41228 2.31480 1.96109 -74.63340 570.46812
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330.0000 -77.06137 -74.57480 2.48658 1.99252 -74.31667 577.94317
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335.0000 -77.51355 -75.79549 1.71806 1.93226 -74.92404 520.90118
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340.0000 -77.43161 -75.84337 1.58824 1.83894 -75.86469 438.50026
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345.0000 -76.88329 -75.01566 1.86763 1.88881 -75.36195 493.54134
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350.0000 -77.49927 -74.94769 2.55158 1.88628 -75.38753 516.78839
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355.0000 -77.38881 -74.80503 2.58378 1.94564 -74.78917 571.64012
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360.0000 -77.26128 -74.26296 2.99833 1.97715 -74.47156 588.75370
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365.0000 -76.54326 -74.24670 2.29656 1.98761 -74.36620 592.30708
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370.0000 -76.52336 -74.23414 2.28921 2.01527 -74.08736 602.43228
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375.0000 -77.47597 -74.66224 2.81373 1.96626 -74.58135 561.99901
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380.0000 -78.23604 -75.52579 2.71025 1.86416 -75.61044 471.64507
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385.0000 -77.07463 -75.03885 2.03578 1.91317 -75.11642 519.06436
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390.0000 -76.95656 -75.17476 1.78180 1.90971 -75.15131 525.19927
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395.0000 -76.60622 -74.25930 2.34692 1.93083 -74.93850 521.64317
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400.0000 -76.55100 -74.47258 2.07842 1.97089 -74.53470 576.07471
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405.0000 -76.68883 -74.40548 2.28335 2.01457 -74.09438 649.44772
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410.0000 -77.75205 -75.57439 2.17765 1.89527 -75.29683 524.30359
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415.0000 -78.19097 -75.90132 2.28965 1.84994 -75.75377 466.23121
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420.0000 -77.24192 -75.05366 2.18826 1.89859 -75.26339 521.91293
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425.0000 -77.25871 -74.70013 2.55858 1.91665 -75.08137 531.61776
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430.0000 -76.80460 -75.30723 1.49737 1.93131 -74.93362 562.28996
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435.0000 -77.18579 -74.45099 2.73480 1.93828 -74.86332 550.08136
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440.0000 -76.08790 -74.23206 1.85583 1.97481 -74.49511 597.25706
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445.0000 -76.59373 -74.40921 2.18452 1.98328 -74.40982 591.01088
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450.0000 -76.91127 -74.65743 2.25385 1.96968 -74.54692 560.18306
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455.0000 -77.11327 -74.94645 2.16681 1.93579 -74.88847 535.37157
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460.0000 -77.73230 -75.06319 2.66911 1.93380 -74.90853 539.23709
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465.0000 -77.54913 -75.31805 2.23109 1.92455 -75.00179 558.72884
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470.0000 -77.43674 -75.51098 1.92576 1.88658 -75.38449 507.01508
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475.0000 -77.23510 -74.23651 2.99859 1.92187 -75.02879 542.87750
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480.0000 -77.69325 -74.86600 2.82725 1.97144 -74.52914 599.51640
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485.0000 -77.44225 -75.08492 2.35732 1.93707 -74.87559 536.94211
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490.0000 -77.45875 -75.05040 2.40835 1.91202 -75.12809 525.25465
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495.0000 -77.43906 -75.16357 2.27549 1.91645 -75.08341 507.26982
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500.0000 -77.41097 -75.01938 2.39158 1.90094 -75.23972 501.66246
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MELTING PROCESS: loop number 3 T-loop= 630.00000000000000
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main_MD> interactions number 3 at Temperature= 630.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.98206 0.75952 -1.08314
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force_rgl> df(natom) -1.22271 1.02331 2.53544
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505.0000 -76.89982 -74.95007 1.94975 1.94844 -74.76097 562.54833
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510.0000 -76.53610 -74.35410 2.18200 1.96563 -74.58774 579.11423
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515.0000 -76.71505 -74.33821 2.37684 1.96082 -74.63620 570.40734
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520.0000 -77.03285 -74.30001 2.73284 2.02765 -73.96261 643.01340
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525.0000 -76.08585 -73.86481 2.22104 2.02352 -74.00416 617.21052
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530.0000 -76.77807 -74.35633 2.42174 2.02302 -74.00919 623.38646
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535.0000 -76.53867 -73.13859 3.40008 2.06219 -73.61443 675.02663
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540.0000 -75.89888 -72.97795 2.92094 2.12352 -72.99625 727.14789
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545.0000 -76.74914 -73.22991 3.51922 2.12007 -73.03103 712.05222
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550.0000 -76.30915 -73.18721 3.12194 2.08452 -73.38932 669.75298
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555.0000 -76.17619 -72.77254 3.40366 2.13770 -72.85329 720.84341
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560.0000 -76.59606 -74.05524 2.54082 2.07756 -73.45950 651.23505
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565.0000 -76.76921 -74.64855 2.12065 2.01773 -74.06256 573.63337
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570.0000 -76.94353 -74.69384 2.24969 1.93700 -74.87629 519.72192
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575.0000 -75.73011 -73.40824 2.32188 2.01596 -74.08041 586.08297
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580.0000 -76.49881 -74.19597 2.30284 2.03102 -73.92864 585.46651
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585.0000 -76.78945 -73.69127 3.09819 2.05370 -73.70000 615.00526
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590.0000 -76.27825 -73.68786 2.59039 2.05983 -73.63822 634.49688
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595.0000 -75.97395 -73.16721 2.80674 2.07932 -73.44175 692.55231
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600.0000 -76.32699 -73.88579 2.44119 2.10453 -73.18770 680.62129
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605.0000 -77.24716 -74.22120 3.02595 2.03231 -73.91559 616.37690
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610.0000 -76.77208 -73.69852 3.07356 2.02327 -74.00670 660.19581
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615.0000 -76.82489 -74.35855 2.46634 2.01844 -74.05540 634.26573
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620.0000 -76.34049 -73.87509 2.46539 2.05644 -73.67239 646.12891
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625.0000 -77.02634 -74.29659 2.72975 2.01050 -74.13544 570.37141
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630.0000 -76.24064 -74.39362 1.84702 2.01237 -74.11655 597.51006
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635.0000 -75.82645 -73.87261 1.95384 2.00589 -74.18185 589.60889
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640.0000 -76.50534 -74.15917 2.34617 1.99937 -74.24763 582.29616
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645.0000 -77.33817 -75.09583 2.24234 1.95402 -74.70466 540.81807
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650.0000 -76.69773 -73.92078 2.77696 1.97179 -74.52555 598.14663
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655.0000 -75.95016 -73.85141 2.09875 2.00549 -74.18597 592.13975
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660.0000 -76.58356 -74.15883 2.42473 2.00291 -74.21190 585.66359
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665.0000 -76.72598 -74.00064 2.72534 2.00254 -74.21569 615.87497
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670.0000 -75.88595 -72.81970 3.06625 2.10162 -73.21704 740.14866
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675.0000 -76.30608 -73.58050 2.72558 2.07922 -73.44277 668.38912
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680.0000 -77.27191 -74.87157 2.40035 1.98982 -74.34387 625.91569
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685.0000 -76.29181 -74.16632 2.12549 1.93196 -74.92711 562.76186
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690.0000 -76.62755 -74.03327 2.59428 2.02513 -73.98797 662.62389
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695.0000 -76.08770 -74.01550 2.07220 1.99838 -74.25760 611.31996
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700.0000 -75.80421 -73.91820 1.88601 2.03144 -73.92439 599.66559
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705.0000 -76.26376 -73.19505 3.06871 2.11570 -73.07507 643.25998
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710.0000 -76.04287 -73.34503 2.69784 2.10803 -73.15238 652.89964
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715.0000 -75.85825 -73.83823 2.02003 2.06882 -73.54762 605.85474
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720.0000 -76.10765 -73.47661 2.63104 2.03119 -73.92684 636.89278
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725.0000 -76.46115 -73.83020 2.63095 2.01636 -74.07641 609.45847
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730.0000 -76.95660 -74.25788 2.69873 1.96854 -74.55838 568.97941
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735.0000 -76.82427 -74.45918 2.36509 2.00183 -74.22278 627.79174
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740.0000 -76.56488 -73.41478 3.15011 2.03394 -73.89915 653.47517
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745.0000 -76.37598 -73.55370 2.82228 2.07822 -73.45283 669.93368
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750.0000 -76.71599 -74.40081 2.31518 2.04221 -73.81586 649.17001
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MELTING PROCESS: loop number 4 T-loop= 730.00000000000000
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main_MD> interactions number 4 at Temperature= 730.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.47587 -1.74592 0.92408
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force_rgl> df(natom) 0.00001 0.75686 -0.95700
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755.0000 -76.38842 -73.52465 2.86376 2.00580 -74.18283 607.58945
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760.0000 -76.29216 -72.83053 3.46163 2.10296 -73.20353 706.40307
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765.0000 -75.87764 -73.22127 2.65637 2.10892 -73.14345 679.41861
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770.0000 -74.62832 -71.17781 3.45051 2.22098 -72.01395 736.03651
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775.0000 -74.85727 -71.76751 3.08976 2.24056 -71.81654 778.85549
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780.0000 -75.33116 -71.73240 3.59875 2.24696 -71.75204 815.61707
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785.0000 -75.18671 -72.30856 2.87815 2.18128 -72.41404 733.73569
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790.0000 -74.96209 -71.81508 3.14701 2.23006 -71.92239 782.05797
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795.0000 -75.46284 -73.37821 2.08463 2.12471 -72.98426 680.75243
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800.0000 -76.46755 -73.17745 3.29010 2.12011 -73.03060 707.96170
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805.0000 -74.75964 -70.97402 3.78562 2.21643 -72.05979 792.52329
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810.0000 -75.02255 -72.26893 2.75362 2.21531 -72.07104 759.16288
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815.0000 -76.23067 -73.08081 3.14986 2.14661 -72.76353 700.61483
|
|
820.0000 -75.10411 -71.30974 3.79437 2.22678 -71.95542 806.32937
|
|
825.0000 -75.32703 -72.33395 2.99309 2.19041 -72.32207 747.04743
|
|
830.0000 -76.32867 -72.98837 3.34030 2.20478 -72.17720 750.63823
|
|
835.0000 -75.92963 -72.07410 3.85553 2.15808 -72.64793 722.58459
|
|
840.0000 -75.72074 -72.55457 3.16618 2.18477 -72.37894 745.62010
|
|
845.0000 -75.55436 -72.41974 3.13462 2.17994 -72.42753 741.20628
|
|
850.0000 -74.25303 -71.54607 2.70695 2.22362 -71.98731 752.20697
|
|
855.0000 -75.75314 -72.62929 3.12385 2.16515 -72.57664 746.45495
|
|
860.0000 -76.21386 -73.44817 2.76570 2.09602 -73.27343 682.84419
|
|
865.0000 -75.52356 -73.05582 2.46774 2.05763 -73.66038 631.44031
|
|
870.0000 -75.45984 -72.74393 2.71591 2.13284 -72.90236 715.67924
|
|
875.0000 -74.48789 -71.49582 2.99207 2.23351 -71.88760 807.75780
|
|
880.0000 -75.17253 -72.32678 2.84576 2.21552 -72.06901 810.44774
|
|
885.0000 -75.42808 -72.39385 3.03423 2.19655 -72.26017 781.60588
|
|
890.0000 -75.79138 -73.25129 2.54009 2.19550 -72.27071 740.87532
|
|
895.0000 -76.12153 -73.36674 2.75479 2.11665 -73.06550 681.71361
|
|
900.0000 -75.87651 -72.84141 3.03510 2.16954 -72.53237 717.33006
|
|
905.0000 -76.45755 -73.00243 3.45512 2.10791 -73.15362 692.12525
|
|
910.0000 -76.07416 -73.42998 2.64418 2.09598 -73.27387 696.42863
|
|
915.0000 -75.24491 -72.61283 2.63208 2.13870 -72.84321 742.47192
|
|
920.0000 -74.77429 -70.60476 4.16953 2.25807 -71.64011 826.85814
|
|
925.0000 -75.45028 -72.09192 3.35836 2.33886 -70.82572 904.65190
|
|
930.0000 -75.55322 -72.06994 3.48328 2.21443 -72.07992 774.03981
|
|
935.0000 -75.02356 -72.02509 2.99847 2.24039 -71.81823 827.19161
|
|
940.0000 -75.46840 -72.73107 2.73732 2.20760 -72.14881 763.56261
|
|
945.0000 -75.73055 -72.23181 3.49874 2.15948 -72.63385 731.17273
|
|
950.0000 -75.25754 -72.31267 2.94487 2.23619 -71.86066 791.13558
|
|
955.0000 -75.54456 -71.26698 4.27758 2.26803 -71.53971 877.21927
|
|
960.0000 -74.36763 -70.95751 3.41012 2.25786 -71.64217 806.90806
|
|
965.0000 -75.42970 -72.08034 3.34936 2.28402 -71.37851 850.08523
|
|
970.0000 -76.17106 -72.79549 3.37557 2.13267 -72.90401 745.38300
|
|
975.0000 -76.09091 -73.24495 2.84596 2.12043 -73.02741 701.62708
|
|
980.0000 -75.89375 -72.25852 3.63523 2.10471 -73.18581 688.15470
|
|
985.0000 -75.02856 -70.97699 4.05157 2.24269 -71.79514 830.32933
|
|
990.0000 -75.39870 -72.45178 2.94692 2.25565 -71.66446 871.56979
|
|
995.0000 -75.46605 -72.10834 3.35771 2.20093 -72.21599 751.88998
|
|
1000.0000 -75.40849 -71.63791 3.77058 2.18231 -72.40371 777.69825
|
|
MELTING PROCESS: loop number 5 T-loop= 830.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 830.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.59370 0.15332 2.08742
|
|
force_rgl> df(natom) 4.50730 -1.14585 -1.19699
|
|
1005.0000 -75.63340 -72.03658 3.59682 2.21488 -72.07540 792.77287
|
|
1010.0000 -76.21673 -72.70692 3.50981 2.12289 -73.00257 718.41845
|
|
1015.0000 -76.12348 -73.52214 2.60135 2.13483 -72.88231 699.91042
|
|
1020.0000 -75.61318 -73.34318 2.27001 2.14360 -72.79392 717.34004
|
|
1025.0000 -75.14810 -72.34893 2.79917 2.13803 -72.84998 742.23991
|
|
1030.0000 -76.42918 -72.82607 3.60312 2.14824 -72.74706 732.67661
|
|
1035.0000 -74.67388 -71.30320 3.37068 2.20601 -72.16485 759.52382
|
|
1040.0000 -75.55805 -72.30681 3.25124 2.29832 -71.23441 860.16852
|
|
1045.0000 -74.79370 -71.17335 3.62035 2.22215 -72.00210 804.69619
|
|
1050.0000 -74.81931 -70.97285 3.84646 2.32324 -70.98325 859.49287
|
|
1055.0000 -74.67385 -70.61504 4.05881 2.36740 -70.53805 909.36767
|
|
1060.0000 -74.13671 -71.53475 2.60196 2.27208 -71.49884 826.58802
|
|
1065.0000 -74.43032 -70.14225 4.28807 2.35954 -70.61737 872.03619
|
|
1070.0000 -76.66293 -72.26438 4.39855 2.30023 -71.21509 840.10469
|
|
1075.0000 -74.71049 -70.79140 3.91908 2.24496 -71.77220 833.25089
|
|
1080.0000 -75.27024 -71.90796 3.36228 2.29415 -71.27645 857.19556
|
|
1085.0000 -74.92963 -71.45646 3.47317 2.27604 -71.45899 839.09396
|
|
1090.0000 -75.33761 -71.08292 4.25469 2.29878 -71.22971 858.43743
|
|
1095.0000 -75.53727 -71.53223 4.00503 2.23345 -71.88824 866.98960
|
|
1100.0000 -74.93720 -71.17965 3.75755 2.26773 -71.54273 823.02859
|
|
1105.0000 -75.29859 -71.83190 3.46669 2.21423 -72.08199 762.72194
|
|
1110.0000 -74.71362 -71.34006 3.37357 2.31262 -71.09028 880.51563
|
|
1115.0000 -75.60129 -72.08032 3.52097 2.29525 -71.26533 863.74616
|
|
1120.0000 -74.90280 -71.29840 3.60440 2.28065 -71.41253 808.81165
|
|
1125.0000 -75.28145 -71.34847 3.93298 2.32649 -70.95041 828.94570
|
|
1130.0000 -73.54535 -71.21645 2.32890 2.32001 -71.01580 848.43366
|
|
1135.0000 -74.86477 -71.03549 3.82928 2.28972 -71.32106 853.07441
|
|
1140.0000 -74.90081 -71.77047 3.13034 2.28455 -71.37313 833.96844
|
|
1145.0000 -74.18907 -70.61174 3.57733 2.36691 -70.54302 896.54406
|
|
1150.0000 -74.57648 -71.79366 2.78283 2.30179 -71.19939 841.85148
|
|
1155.0000 -75.29369 -72.49682 2.79686 2.18809 -72.34540 768.27371
|
|
1160.0000 -74.40718 -70.79585 3.61132 2.28768 -71.34161 856.83050
|
|
1165.0000 -73.88369 -69.92903 3.95466 2.40098 -70.19960 965.20614
|
|
1170.0000 -73.88631 -71.20735 2.67896 2.36148 -70.59776 930.47796
|
|
1175.0000 -74.56213 -70.01547 4.54666 2.37282 -70.48350 930.79590
|
|
1180.0000 -75.49522 -71.44861 4.04660 2.30682 -71.14872 909.47430
|
|
1185.0000 -76.02307 -72.19606 3.82701 2.25927 -71.62802 849.29667
|
|
1190.0000 -74.75865 -72.21881 2.53984 2.21177 -72.10679 763.08667
|
|
1195.0000 -74.48836 -70.59993 3.88843 2.28569 -71.36168 823.95234
|
|
1200.0000 -75.34880 -71.55696 3.79184 2.35702 -70.64272 888.88636
|
|
1205.0000 -76.01388 -72.35543 3.65844 2.23976 -71.82467 805.30125
|
|
1210.0000 -75.48071 -71.78337 3.69734 2.17152 -72.51247 776.44330
|
|
1215.0000 -75.80591 -72.44042 3.36548 2.22007 -72.02313 803.03235
|
|
1220.0000 -75.09709 -72.30563 2.79146 2.16905 -72.53733 726.66030
|
|
1225.0000 -75.76930 -72.52116 3.24813 2.18241 -72.40265 783.03343
|
|
1230.0000 -76.90043 -72.22399 4.67644 2.17989 -72.42804 763.05042
|
|
1235.0000 -74.91456 -72.38997 2.52460 2.20438 -72.18120 799.52718
|
|
1240.0000 -75.17852 -71.80164 3.37688 2.21905 -72.03336 748.90527
|
|
1245.0000 -75.16726 -72.81276 2.35449 2.17633 -72.46394 788.59772
|
|
1250.0000 -75.83714 -72.63924 3.19791 2.16306 -72.59769 742.19317
|
|
MELTING PROCESS: loop number 6 T-loop= 930.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 930.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.82148 -0.73211 -0.83146
|
|
force_rgl> df(natom) 0.64017 -1.44905 -4.83630
|
|
1255.0000 -75.71525 -72.60021 3.11504 2.14063 -72.82380 712.80389
|
|
1260.0000 -73.45396 -70.54070 2.91325 2.28258 -71.39306 846.18030
|
|
1265.0000 -75.47260 -72.02200 3.45060 2.36186 -70.59390 935.52994
|
|
1270.0000 -74.79136 -71.03973 3.75163 2.27736 -71.44565 847.66751
|
|
1275.0000 -75.23544 -71.24721 3.98823 2.27871 -71.43199 845.21980
|
|
1280.0000 -74.32018 -70.76273 3.55746 2.33199 -70.89504 935.73586
|
|
1285.0000 -75.42702 -72.53196 2.89506 2.22719 -71.95137 811.92337
|
|
1290.0000 -75.64828 -72.13704 3.51125 2.21927 -72.03113 807.27408
|
|
1295.0000 -75.44539 -71.06391 4.38148 2.28168 -71.40212 870.99208
|
|
1300.0000 -74.66046 -70.65728 4.00318 2.33437 -70.87099 903.24048
|
|
1305.0000 -75.64523 -72.53365 3.11157 2.21194 -72.10506 794.56916
|
|
1310.0000 -75.70257 -72.86140 2.84116 2.20044 -72.22097 802.83800
|
|
1315.0000 -74.65531 -71.04917 3.60614 2.20067 -72.21864 768.72757
|
|
1320.0000 -75.25768 -71.25385 4.00383 2.32379 -70.97769 899.89000
|
|
1325.0000 -73.47234 -69.29195 4.18039 2.43115 -69.89551 1003.87325
|
|
1330.0000 -74.07323 -70.65585 3.41738 2.39198 -70.29035 939.59599
|
|
1335.0000 -75.62676 -71.11818 4.50859 2.35215 -70.69184 919.48419
|
|
1340.0000 -75.44993 -71.75056 3.69937 2.28025 -71.41655 850.30858
|
|
1345.0000 -73.67796 -69.14322 4.53474 2.40408 -70.16842 946.76564
|
|
1350.0000 -73.82589 -70.10182 3.72407 2.46506 -69.55378 970.38796
|
|
1355.0000 -73.81938 -70.20897 3.61041 2.41177 -70.09085 960.47430
|
|
1360.0000 -74.51816 -71.28287 3.23529 2.38586 -70.35204 919.75914
|
|
1365.0000 -74.29116 -70.57325 3.71791 2.34636 -70.75018 848.02907
|
|
1370.0000 -75.07493 -70.54037 4.53457 2.34177 -70.79641 882.20162
|
|
1375.0000 -74.42136 -71.76909 2.65227 2.35487 -70.66437 915.91894
|
|
1380.0000 -73.96256 -70.15482 3.80773 2.34569 -70.75696 896.46356
|
|
1385.0000 -74.76409 -70.63619 4.12790 2.38685 -70.34204 946.23450
|
|
1390.0000 -74.35660 -70.38983 3.96677 2.42277 -69.98002 954.21711
|
|
1395.0000 -74.56691 -70.73687 3.83003 2.42695 -69.93792 942.89499
|
|
1400.0000 -74.20710 -71.13685 3.07025 2.34708 -70.74295 899.93246
|
|
1405.0000 -75.02830 -71.54441 3.48389 2.26483 -71.57196 813.01601
|
|
1410.0000 -74.53685 -71.24178 3.29507 2.31471 -71.06920 868.26882
|
|
1415.0000 -74.21661 -70.73905 3.47756 2.35780 -70.63485 866.19698
|
|
1420.0000 -74.28921 -70.40573 3.88347 2.41390 -70.06943 979.47414
|
|
1425.0000 -73.80905 -70.38649 3.42256 2.35811 -70.63170 908.70207
|
|
1430.0000 -74.51357 -70.80698 3.70660 2.41358 -70.07259 953.51791
|
|
1435.0000 -74.65883 -71.85426 2.80457 2.29830 -71.23456 823.10869
|
|
1440.0000 -73.93855 -69.97902 3.95953 2.39919 -70.21765 951.93440
|
|
1445.0000 -74.37772 -70.60063 3.77709 2.41071 -70.10161 976.72545
|
|
1450.0000 -74.06930 -69.09368 4.97562 2.51759 -69.02432 1080.26001
|
|
1455.0000 -73.91887 -70.19899 3.71988 2.48360 -69.36686 997.91257
|
|
1460.0000 -74.45231 -71.32605 3.12627 2.33539 -70.86071 886.86670
|
|
1465.0000 -73.18522 -69.34026 3.84496 2.42508 -69.95674 924.58457
|
|
1470.0000 -73.79973 -68.72230 5.07743 2.50098 -69.19172 1027.15266
|
|
1475.0000 -74.75825 -70.49882 4.25943 2.48793 -69.32328 1040.71151
|
|
1480.0000 -74.48930 -70.72957 3.75973 2.30991 -71.11760 912.68652
|
|
1485.0000 -74.27318 -70.50046 3.77272 2.39692 -70.24056 981.82735
|
|
1490.0000 -74.46405 -70.75808 3.70597 2.35564 -70.65659 909.78058
|
|
1495.0000 -74.56720 -71.02786 3.53934 2.40194 -70.18997 930.48209
|
|
1500.0000 -73.65994 -69.61716 4.04278 2.47575 -69.44605 966.86795
|
|
MELTING PROCESS: loop number 7 T-loop= 1030.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1030.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.61549 -0.33795 1.40050
|
|
force_rgl> df(natom) -4.89296 5.07571 0.36116
|
|
1505.0000 -74.32405 -70.89524 3.42880 2.37886 -70.42256 942.30040
|
|
1510.0000 -74.16014 -69.93247 4.22767 2.36629 -70.54932 889.16860
|
|
1515.0000 -75.16928 -72.24362 2.92567 2.37386 -70.47299 916.83226
|
|
1520.0000 -74.00884 -70.87767 3.13117 2.25168 -71.70444 804.12756
|
|
1525.0000 -73.41742 -69.20152 4.21590 2.35929 -70.61981 900.70544
|
|
1530.0000 -72.84911 -68.96334 3.88577 2.56533 -68.54308 1111.52784
|
|
1535.0000 -73.04617 -68.75423 4.29194 2.54147 -68.78354 1090.52097
|
|
1540.0000 -74.49264 -70.39118 4.10146 2.35408 -70.67240 924.69038
|
|
1545.0000 -73.68115 -70.36648 3.31466 2.36025 -70.61014 898.29642
|
|
1550.0000 -74.68508 -71.11731 3.56777 2.39628 -70.24702 934.48285
|
|
1555.0000 -74.68511 -70.20888 4.47623 2.39032 -70.30710 937.95210
|
|
1560.0000 -74.13756 -69.82949 4.30807 2.49308 -69.27135 1024.06865
|
|
1565.0000 -72.31719 -67.50630 4.81089 2.48124 -69.39071 1016.92007
|
|
1570.0000 -73.41214 -67.96233 5.44981 2.65900 -67.59891 1176.68636
|
|
1575.0000 -72.30595 -67.48502 4.82093 2.66580 -67.53046 1181.07522
|
|
1580.0000 -74.33220 -69.40382 4.92838 2.52025 -68.99747 1073.16053
|
|
1585.0000 -74.35839 -70.05966 4.29872 2.43691 -69.83746 1023.75237
|
|
1590.0000 -73.27143 -68.90394 4.36749 2.50510 -69.15013 1058.58525
|
|
1595.0000 -74.50962 -69.66656 4.84305 2.42995 -69.90765 992.09682
|
|
1600.0000 -73.20260 -70.49008 2.71252 2.54011 -68.79730 1145.38006
|
|
1605.0000 -75.18403 -70.30676 4.87727 2.36646 -70.54762 1006.18351
|
|
1610.0000 -74.79578 -70.17193 4.62385 2.34715 -70.74222 942.55267
|
|
1615.0000 -73.51636 -69.48785 4.02851 2.47826 -69.42072 1021.23872
|
|
1620.0000 -72.52930 -69.00461 3.52470 2.49455 -69.25655 1035.25848
|
|
1625.0000 -71.86567 -67.95761 3.90806 2.56579 -68.53845 1043.58587
|
|
1630.0000 -73.58981 -69.85137 3.73844 2.52926 -68.90668 992.21517
|
|
1635.0000 -73.44196 -69.51797 3.92399 2.48219 -69.38111 1050.61802
|
|
1640.0000 -73.27442 -69.83119 3.44322 2.47369 -69.46672 1000.90320
|
|
1645.0000 -73.63893 -68.68839 4.95055 2.47944 -69.40884 1026.20189
|
|
1650.0000 -73.96122 -68.77497 5.18625 2.53506 -68.84820 1061.72482
|
|
1655.0000 -73.84535 -69.09517 4.75018 2.54293 -68.76890 1059.40846
|
|
1660.0000 -73.48778 -69.18745 4.30033 2.54409 -68.75720 1074.64073
|
|
1665.0000 -74.32588 -69.81582 4.51006 2.52667 -68.93276 1056.44997
|
|
1670.0000 -73.15143 -69.18836 3.96307 2.47648 -69.43868 1034.30328
|
|
1675.0000 -73.46591 -69.54816 3.91774 2.48924 -69.31008 1008.02481
|
|
1680.0000 -73.28804 -68.83232 4.45572 2.43511 -69.85562 985.58498
|
|
1685.0000 -73.63218 -68.97570 4.65647 2.52156 -68.98423 1040.46729
|
|
1690.0000 -73.62208 -69.60623 4.01585 2.45366 -69.66861 958.48444
|
|
1695.0000 -73.32829 -68.92164 4.40666 2.55187 -68.67874 1115.24244
|
|
1700.0000 -73.46710 -69.14647 4.32063 2.52296 -68.97011 1099.77977
|
|
1705.0000 -72.93686 -69.21453 3.72233 2.48722 -69.33041 1052.39711
|
|
1710.0000 -73.09756 -68.42876 4.66880 2.51562 -69.04417 994.99919
|
|
1715.0000 -73.88042 -69.21741 4.66301 2.51580 -69.04235 1024.77861
|
|
1720.0000 -73.29255 -68.94467 4.34788 2.49197 -69.28249 1070.51167
|
|
1725.0000 -73.55120 -69.78780 3.76339 2.51565 -69.04387 1116.27249
|
|
1730.0000 -73.06308 -68.65849 4.40459 2.53609 -68.83779 1106.37218
|
|
1735.0000 -73.66309 -69.54929 4.11380 2.49977 -69.20388 1012.49342
|
|
1740.0000 -74.13005 -70.15069 3.97936 2.42254 -69.98230 949.69284
|
|
1745.0000 -74.01948 -68.91114 5.10834 2.47981 -69.40505 982.23977
|
|
1750.0000 -74.16246 -69.50598 4.65647 2.48608 -69.34185 990.70705
|
|
MELTING PROCESS: loop number 8 T-loop= 1130.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1130.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.69752 0.39066 -2.98959
|
|
force_rgl> df(natom) 0.41740 -1.82158 -0.21313
|
|
1755.0000 -73.84090 -69.37575 4.46515 2.45692 -69.63582 993.43851
|
|
1760.0000 -74.43243 -70.50946 3.92297 2.41526 -70.05571 980.30565
|
|
1765.0000 -73.73280 -69.50378 4.22902 2.40911 -70.11769 959.38028
|
|
1770.0000 -73.38578 -68.59740 4.78838 2.53293 -68.86966 1042.03587
|
|
1775.0000 -73.19845 -69.05462 4.14382 2.56360 -68.56050 1095.78354
|
|
1780.0000 -74.51324 -70.11187 4.40137 2.38929 -70.31751 967.50344
|
|
1785.0000 -73.80636 -69.38537 4.42098 2.43706 -69.83598 935.88368
|
|
1790.0000 -73.11811 -68.61250 4.50561 2.62151 -67.97682 1099.29197
|
|
1795.0000 -73.61997 -69.17657 4.44340 2.56944 -68.50163 1129.26430
|
|
1800.0000 -71.01620 -66.56136 4.45484 2.57027 -68.49327 1100.19484
|
|
1805.0000 -72.28484 -67.77508 4.50976 2.68426 -67.34438 1177.07066
|
|
1810.0000 -71.77487 -67.20912 4.56575 2.62967 -67.89455 1113.52935
|
|
1815.0000 -72.96625 -68.37945 4.58680 2.65255 -67.66396 1177.85858
|
|
1820.0000 -72.33314 -67.26488 5.06827 2.60910 -68.10195 1128.36570
|
|
1825.0000 -72.77521 -68.26707 4.50814 2.64418 -67.74831 1152.79109
|
|
1830.0000 -73.30700 -68.45877 4.84824 2.55504 -68.64676 1095.78650
|
|
1835.0000 -72.36458 -67.31390 5.05067 2.62996 -67.89168 1137.69986
|
|
1840.0000 -72.10862 -67.76040 4.34822 2.68882 -67.29841 1302.56269
|
|
1845.0000 -72.23688 -68.01416 4.22272 2.62357 -67.95602 1169.96761
|
|
1850.0000 -72.03221 -67.90364 4.12856 2.59155 -68.27881 1096.62921
|
|
1855.0000 -72.78279 -68.21358 4.56921 2.60417 -68.15165 1118.74480
|
|
1860.0000 -72.06095 -67.02449 5.03646 2.64709 -67.71897 1179.32214
|
|
1865.0000 -72.53834 -67.53726 5.00108 2.69117 -67.27475 1181.69774
|
|
1870.0000 -71.63301 -66.93312 4.69989 2.76135 -66.56734 1240.52150
|
|
1875.0000 -72.99347 -68.67373 4.31974 2.67884 -67.39902 1171.14527
|
|
1880.0000 -73.82733 -69.47749 4.34984 2.54438 -68.75422 1087.97692
|
|
1885.0000 -73.21193 -68.37725 4.83468 2.58349 -68.36004 1115.97077
|
|
1890.0000 -72.14723 -67.62003 4.52720 2.53665 -68.83222 1028.85977
|
|
1895.0000 -73.86551 -68.35312 5.51240 2.63170 -67.87413 1101.12895
|
|
1900.0000 -74.33987 -68.82893 5.51093 2.57598 -68.43575 1149.24427
|
|
1905.0000 -73.80472 -69.17533 4.62939 2.55435 -68.65373 1193.33347
|
|
1910.0000 -72.37850 -68.58712 3.79138 2.51236 -69.07699 1021.29972
|
|
1915.0000 -73.24470 -68.59929 4.64541 2.60525 -68.14068 1108.35466
|
|
1920.0000 -73.47290 -69.40703 4.06587 2.49674 -69.23448 1031.72956
|
|
1925.0000 -73.66313 -69.63501 4.02812 2.50451 -69.15608 988.13955
|
|
1930.0000 -73.31279 -68.42945 4.88334 2.40254 -70.18391 971.65166
|
|
1935.0000 -73.23371 -68.94508 4.28864 2.50790 -69.12200 1036.03692
|
|
1940.0000 -73.46407 -68.95710 4.50697 2.50085 -69.19297 1035.82937
|
|
1945.0000 -72.56514 -67.39417 5.17096 2.55603 -68.63686 1074.75931
|
|
1950.0000 -73.31647 -68.07955 5.23693 2.65640 -67.62513 1193.95799
|
|
1955.0000 -72.22373 -67.86057 4.36316 2.71626 -67.02179 1208.87579
|
|
1960.0000 -71.85172 -65.79468 6.05703 2.68783 -67.30841 1168.22204
|
|
1965.0000 -72.14687 -66.74560 5.40126 2.75612 -66.62005 1252.92627
|
|
1970.0000 -72.40880 -68.03540 4.37340 2.67927 -67.39462 1175.37267
|
|
1975.0000 -71.64152 -65.65191 5.98962 2.68282 -67.35892 1188.34641
|
|
1980.0000 -72.26593 -66.33988 5.92604 2.79042 -66.27433 1305.29554
|
|
1985.0000 -71.11901 -66.58862 4.53039 2.83241 -65.85114 1332.88232
|
|
1990.0000 -72.61217 -67.50675 5.10542 2.67815 -67.40591 1201.32204
|
|
1995.0000 -71.41456 -67.28862 4.12594 2.61496 -68.04289 1145.76835
|
|
2000.0000 -72.27742 -67.90692 4.37050 2.60918 -68.10114 1103.32244
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 24.5267923 [s].
|
|
main_MD> Deallocating global variables
|