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_66.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 = 66 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: 66 6600
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main_MD> Size of nv and nvoiz: 66 6600
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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 = 66
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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> 3.4854187760574522E-002 3.3464309626690780E-002 2.0503967184306717E-004 initial drift of cluster / NP1 for coalescence
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init> 0.33080151675093328 0.35927120805846613 0.29081724899942002 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.31326 -0.39875 -1.98883
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force_rgl> df(natom) -1.63648 1.31994 -0.25593
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preparo> THERMALIZATION PROCESS AT 306.00236549287274
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -165.45033388407663 2.3444150658594598 -167.79474894993609 3.8223722399959346E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for melting
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 8
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MELTING PROCESS: loop number 1 T-loop= 406.00000000000000
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main_MD> interactions number 1 at Temperature= 406.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.21436 -0.47981 -0.67516
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force_rgl> df(natom) -0.05631 -0.33454 -0.26906
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5.0000 -167.43069 -163.80002 3.63067 1.87378 -164.09822 384.60738
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10.0000 -167.65404 -163.89444 3.75960 1.86653 -164.21652 387.64480
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15.0000 -167.38099 -164.02504 3.35595 1.90059 -163.66025 408.43591
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20.0000 -167.74070 -164.25120 3.48951 1.88913 -163.84751 398.38222
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25.0000 -167.60355 -164.09913 3.50441 1.86696 -164.20949 376.61258
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30.0000 -167.84186 -163.99445 3.84741 1.89158 -163.80736 400.43011
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35.0000 -166.85988 -163.69699 3.16290 1.88627 -163.89410 401.81694
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40.0000 -166.81659 -163.21181 3.60477 1.92863 -163.20236 429.93012
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45.0000 -168.08750 -164.87353 3.21397 1.87351 -164.10251 401.48537
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50.0000 -167.29141 -163.84890 3.44251 1.87774 -164.03344 412.20007
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55.0000 -166.53662 -162.44111 4.09551 1.92581 -163.24842 453.20871
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60.0000 -167.24298 -164.03306 3.20992 1.89905 -163.68546 431.37665
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65.0000 -167.58784 -164.54517 3.04267 1.88060 -163.98676 406.86632
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70.0000 -167.83236 -165.05162 2.78074 1.85468 -164.41014 380.91256
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75.0000 -167.02616 -164.31560 2.71056 1.82897 -164.83002 358.33317
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80.0000 -167.29296 -164.10369 3.18928 1.86465 -164.24720 389.91265
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85.0000 -167.18739 -163.30011 3.88728 1.91503 -163.42452 422.10547
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90.0000 -167.08593 -162.88621 4.19973 1.93367 -163.12011 443.93179
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95.0000 -167.25628 -163.97137 3.28491 1.90399 -163.60481 423.92759
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100.0000 -167.80625 -164.61354 3.19271 1.87023 -164.15607 399.29296
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105.0000 -168.12651 -164.01965 4.10686 1.84959 -164.49322 379.79618
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110.0000 -167.41663 -163.49878 3.91784 1.90656 -163.56275 437.23914
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115.0000 -167.12858 -163.68626 3.44233 1.88600 -163.89864 422.66416
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120.0000 -167.96179 -164.90003 3.06176 1.87949 -164.00494 406.91242
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125.0000 -167.55977 -163.84049 3.71928 1.86378 -164.26150 402.90322
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130.0000 -166.96622 -162.61358 4.35265 1.92259 -163.30105 436.21290
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135.0000 -167.48708 -163.68601 3.80107 1.92102 -163.32670 426.15009
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140.0000 -167.39751 -163.55834 3.83917 1.90104 -163.65298 421.41093
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145.0000 -167.50555 -163.72072 3.78484 1.88817 -163.86311 406.42813
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150.0000 -167.34728 -163.44803 3.89925 1.91725 -163.38816 431.26394
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155.0000 -167.53788 -164.04498 3.49290 1.90109 -163.65205 423.60441
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160.0000 -167.28100 -163.90277 3.37823 1.88012 -163.99457 404.44097
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165.0000 -167.81144 -164.31676 3.49469 1.85401 -164.42102 386.19699
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170.0000 -167.53831 -164.42434 3.11397 1.87247 -164.11956 393.26212
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175.0000 -167.93178 -164.63780 3.29398 1.84555 -164.55916 372.87277
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180.0000 -167.90435 -164.29867 3.60568 1.87113 -164.14134 389.86033
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185.0000 -167.44557 -163.96320 3.48237 1.85881 -164.34264 385.02057
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190.0000 -167.06366 -163.79645 3.26720 1.89996 -163.67054 422.02906
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195.0000 -167.41937 -163.56540 3.85397 1.89235 -163.79492 417.23754
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200.0000 -167.37458 -163.26504 4.10954 1.90701 -163.55548 432.40496
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205.0000 -167.55237 -164.16382 3.38855 1.89829 -163.69779 423.15616
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210.0000 -167.17551 -164.01599 3.15953 1.87861 -164.01928 397.55623
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215.0000 -167.40150 -163.77463 3.62687 1.88152 -163.97177 394.47159
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220.0000 -167.28126 -164.35958 2.92168 1.87176 -164.13111 389.40304
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225.0000 -167.34557 -163.72774 3.61783 1.87546 -164.07078 383.81410
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230.0000 -167.19197 -164.00198 3.18999 1.87899 -164.01313 386.80303
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235.0000 -166.77399 -163.62314 3.15084 1.88306 -163.94662 387.39713
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240.0000 -167.85020 -163.90912 3.94107 1.88588 -163.90047 389.31620
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245.0000 -167.82097 -163.98383 3.83714 1.90508 -163.58691 429.14848
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250.0000 -167.43238 -163.33394 4.09843 1.89497 -163.75209 412.12318
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MELTING PROCESS: loop number 2 T-loop= 506.00000000000000
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main_MD> interactions number 2 at Temperature= 506.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.43515 0.60415 -0.45460
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force_rgl> df(natom) -0.98440 -1.18122 -0.50877
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255.0000 -166.37158 -162.64645 3.72514 1.93762 -163.05552 452.61197
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260.0000 -166.24274 -161.64181 4.60093 1.99277 -162.15480 499.48930
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265.0000 -166.02861 -162.10077 3.92784 2.01248 -161.83290 503.17312
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270.0000 -165.51027 -161.45821 4.05206 1.99123 -162.18001 497.31034
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275.0000 -166.58118 -161.91678 4.66440 2.03142 -161.52354 509.35308
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280.0000 -166.04729 -161.77533 4.27196 2.02911 -161.56128 532.44632
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285.0000 -166.77595 -162.40926 4.36669 1.99280 -162.15426 504.55896
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290.0000 -166.58102 -162.77250 3.80853 1.97130 -162.50552 467.96263
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295.0000 -166.07373 -162.36648 3.70725 1.99043 -162.19306 478.00859
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300.0000 -165.45452 -161.35581 4.09871 2.01443 -161.80102 497.98487
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305.0000 -166.48451 -162.13853 4.34598 2.01210 -161.83910 504.85378
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310.0000 -165.05320 -161.11713 3.93607 2.03149 -161.52241 508.04479
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315.0000 -165.74181 -160.76516 4.97665 2.05692 -161.10715 528.93327
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320.0000 -166.63362 -162.12546 4.50816 2.04405 -161.31737 514.45623
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325.0000 -165.74572 -160.86071 4.88501 2.03267 -161.50326 475.03439
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330.0000 -165.03158 -160.29175 4.73983 2.07781 -160.76595 515.01546
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335.0000 -164.61704 -160.54032 4.07671 2.09928 -160.41541 534.82133
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340.0000 -165.09405 -160.51657 4.57749 2.07411 -160.82643 511.36634
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345.0000 -165.30204 -161.30839 3.99365 2.03704 -161.43187 497.49582
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350.0000 -164.78388 -160.69040 4.09348 2.07718 -160.77628 526.29204
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355.0000 -165.44828 -161.82814 3.62014 2.01564 -161.78139 468.84746
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360.0000 -165.07671 -160.83435 4.24236 2.04291 -161.33594 493.02453
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365.0000 -165.61938 -161.00213 4.61725 2.07446 -160.82074 525.47598
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370.0000 -165.30166 -161.38125 3.92042 2.03288 -161.49982 499.00433
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375.0000 -165.12302 -160.79125 4.33177 2.04242 -161.34393 519.32291
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380.0000 -165.41096 -161.03995 4.37102 2.06441 -160.98485 538.02938
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385.0000 -165.30225 -160.58685 4.71540 2.10316 -160.35198 560.57520
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390.0000 -165.78216 -161.10412 4.67804 2.06919 -160.90672 549.78216
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395.0000 -164.95405 -160.48753 4.46652 2.05534 -161.13295 529.72978
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400.0000 -165.79982 -161.09580 4.70402 2.05968 -161.06204 550.32615
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405.0000 -166.17199 -161.71830 4.45369 2.04694 -161.27010 533.44598
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410.0000 -165.32158 -161.12281 4.19877 2.03419 -161.47845 515.06936
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415.0000 -166.32144 -161.23531 5.08613 2.05856 -161.08040 549.12644
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420.0000 -165.92879 -162.29152 3.63727 1.98540 -162.27526 490.04515
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425.0000 -166.17713 -162.77700 3.40013 1.96880 -162.54631 446.72358
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430.0000 -166.69316 -162.41442 4.27874 1.96024 -162.68610 456.02849
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435.0000 -166.72681 -162.43345 4.29337 1.98355 -162.30544 474.38364
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440.0000 -166.52648 -162.80191 3.72458 1.98149 -162.33911 477.08555
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445.0000 -165.69587 -161.91876 3.77711 1.99545 -162.11105 499.08376
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450.0000 -166.23101 -161.66270 4.56830 1.99567 -162.10743 502.09506
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455.0000 -165.75029 -161.72220 4.02809 2.02875 -161.56729 516.56932
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460.0000 -166.72918 -162.22343 4.50575 2.02928 -161.55851 522.47356
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465.0000 -166.23368 -162.14431 4.08937 2.00297 -161.98819 491.70118
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470.0000 -166.69584 -162.06317 4.63266 2.01378 -161.81166 506.65877
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475.0000 -165.90865 -160.89353 5.01511 2.01632 -161.77022 501.13231
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480.0000 -165.73947 -161.99841 3.74106 2.04168 -161.35610 520.67260
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485.0000 -166.68019 -161.90964 4.77054 1.99982 -162.03974 485.24939
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490.0000 -166.05575 -161.75649 4.29926 2.02025 -161.70598 521.88628
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495.0000 -165.57001 -161.68768 3.88233 2.04497 -161.30224 521.56733
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500.0000 -164.47200 -160.11260 4.35939 2.08047 -160.72259 522.54465
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MELTING PROCESS: loop number 3 T-loop= 606.00000000000000
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main_MD> interactions number 3 at Temperature= 606.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.34468 1.50238 -0.28639
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force_rgl> df(natom) 0.64472 1.05076 1.23198
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505.0000 -163.90956 -159.19142 4.71814 2.12541 -159.98868 565.38463
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510.0000 -163.83601 -158.74573 5.09028 2.19043 -158.92675 595.05396
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515.0000 -161.85434 -156.46136 5.39298 2.29241 -157.26123 667.51610
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520.0000 -163.60904 -158.16684 5.44220 2.29526 -157.21474 675.44879
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525.0000 -163.60860 -159.03473 4.57387 2.19653 -158.82706 607.32923
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530.0000 -163.44777 -158.68098 4.76680 2.21693 -158.49389 599.69012
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535.0000 -164.06168 -158.92772 5.13397 2.22365 -158.38418 604.94741
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540.0000 -163.11401 -158.16418 4.94983 2.22188 -158.41316 624.93060
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545.0000 -164.37481 -158.63441 5.74040 2.23010 -158.27889 637.74981
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550.0000 -164.95737 -159.13455 5.82282 2.20746 -158.64853 617.78119
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555.0000 -163.65337 -158.79649 4.85688 2.18857 -158.95709 612.45428
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560.0000 -164.86291 -160.40706 4.45585 2.17083 -159.24675 584.65228
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565.0000 -164.21099 -159.80061 4.41039 2.11368 -160.18023 548.96081
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570.0000 -165.00174 -160.38075 4.62099 2.10184 -160.37348 550.14259
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575.0000 -165.38273 -159.92119 5.46154 2.12498 -159.99564 582.92855
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580.0000 -164.82022 -160.18579 4.63443 2.12967 -159.91901 592.17895
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585.0000 -164.98885 -159.40811 5.58074 2.15033 -159.58169 602.88934
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590.0000 -163.36634 -158.23544 5.13090 2.21316 -158.55548 658.27791
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595.0000 -164.41210 -159.71329 4.69881 2.17749 -159.13806 610.13007
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600.0000 -163.84686 -158.92400 4.92286 2.16104 -159.40666 575.77069
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605.0000 -165.30546 -159.04892 6.25653 2.16963 -159.26636 579.99666
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610.0000 -164.30637 -159.40840 4.89797 2.17268 -159.21661 596.26228
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615.0000 -164.42411 -159.25842 5.16569 2.16378 -159.36198 582.92496
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620.0000 -163.83109 -158.65742 5.17367 2.19453 -158.85984 596.93660
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625.0000 -164.28833 -159.63191 4.65642 2.17251 -159.21936 571.45889
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630.0000 -163.92384 -159.02061 4.90323 2.17860 -159.11990 576.46605
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635.0000 -164.30856 -158.25046 6.05810 2.20390 -158.70666 609.40630
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640.0000 -162.79240 -157.45617 5.33623 2.25116 -157.93495 643.77892
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645.0000 -162.83931 -157.24183 5.59748 2.25432 -157.88336 612.12220
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650.0000 -162.45108 -157.43199 5.01908 2.29480 -157.22213 652.45909
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655.0000 -163.86744 -157.14277 6.72467 2.27889 -157.48211 642.94860
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660.0000 -162.57978 -157.92127 4.65851 2.28968 -157.30589 663.59985
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665.0000 -162.81011 -157.15576 5.65435 2.30666 -157.02843 646.21808
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670.0000 -163.38254 -158.35775 5.02479 2.26220 -157.75462 643.70359
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675.0000 -163.22465 -158.17515 5.04950 2.17647 -159.15468 598.38223
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680.0000 -163.73085 -158.49092 5.23993 2.23662 -158.17238 624.93936
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685.0000 -164.61024 -159.54171 5.06853 2.18136 -159.07478 591.84480
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690.0000 -164.70499 -160.03038 4.67461 2.14203 -159.71720 545.33513
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695.0000 -163.16949 -158.56602 4.60348 2.16798 -159.29345 591.22999
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700.0000 -163.42881 -158.79098 4.63783 2.22532 -158.35692 629.84171
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705.0000 -163.69814 -158.55751 5.14062 2.22818 -158.31018 634.26058
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710.0000 -163.33104 -157.94725 5.38379 2.21134 -158.58527 620.80140
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715.0000 -163.43725 -158.85114 4.58611 2.20851 -158.63151 595.94354
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720.0000 -163.63290 -159.00890 4.62400 2.20497 -158.68924 596.30251
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725.0000 -164.07992 -159.46037 4.61955 2.18349 -159.04000 567.87911
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730.0000 -163.86764 -159.67986 4.18778 2.15988 -159.42569 564.15080
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735.0000 -161.71513 -157.33557 4.37955 2.19828 -158.79849 587.52965
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740.0000 -163.40874 -158.50535 4.90339 2.24587 -158.02133 634.40289
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745.0000 -164.33709 -159.74722 4.58987 2.15831 -159.45125 568.11836
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750.0000 -165.00032 -158.57302 6.42730 2.17763 -159.13577 590.44379
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MELTING PROCESS: loop number 4 T-loop= 706.00000000000000
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main_MD> interactions number 4 at Temperature= 706.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.88669 -2.03036 -2.12608
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force_rgl> df(natom) -1.36502 0.26515 1.61668
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755.0000 -163.51326 -158.07496 5.43831 2.22256 -158.40196 603.72702
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760.0000 -163.02008 -156.99661 6.02347 2.30365 -157.07763 694.35165
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765.0000 -162.34204 -156.25942 6.08261 2.32569 -156.71778 686.53778
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770.0000 -161.29816 -155.51453 5.78363 2.36119 -156.13796 708.72290
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775.0000 -161.25363 -154.62289 6.63074 2.43715 -154.89744 737.47356
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780.0000 -162.77269 -155.26631 7.50638 2.38153 -155.80578 738.64054
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785.0000 -162.66880 -156.97136 5.69745 2.38179 -155.80144 732.67145
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790.0000 -164.17777 -159.42882 4.74895 2.23849 -158.14181 624.98088
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795.0000 -163.20184 -157.87725 5.32459 2.20916 -158.62082 598.46150
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800.0000 -164.37065 -158.27644 6.09421 2.21660 -158.49932 630.53349
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805.0000 -163.13496 -157.71203 5.42293 2.27200 -157.59462 666.92170
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810.0000 -161.92588 -156.38088 5.54499 2.31081 -156.96066 698.25909
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815.0000 -161.98465 -155.73670 6.24795 2.34804 -156.35268 679.26155
|
|
820.0000 -162.87811 -156.65967 6.21845 2.35794 -156.19095 733.81331
|
|
825.0000 -162.40101 -156.30047 6.10053 2.35060 -156.31084 738.48282
|
|
830.0000 -161.87345 -155.68886 6.18460 2.36796 -156.02736 714.96123
|
|
835.0000 -161.09377 -154.69463 6.39914 2.40906 -155.35608 730.64801
|
|
840.0000 -161.80491 -155.29488 6.51003 2.40004 -155.50353 722.58632
|
|
845.0000 -161.71299 -155.46198 6.25101 2.39665 -155.55887 705.70511
|
|
850.0000 -163.53333 -157.66597 5.86736 2.33505 -156.56487 687.84736
|
|
855.0000 -162.86643 -157.29703 5.56940 2.29593 -157.20372 667.95637
|
|
860.0000 -162.79722 -157.42508 5.37214 2.27634 -157.52372 646.76979
|
|
865.0000 -163.74831 -158.04218 5.70612 2.28700 -157.34963 674.22937
|
|
870.0000 -163.32751 -156.94227 6.38524 2.26057 -157.78129 652.43236
|
|
875.0000 -163.48421 -157.21388 6.27033 2.33356 -156.58915 718.57308
|
|
880.0000 -162.12813 -156.62995 5.49818 2.28234 -157.42573 669.03784
|
|
885.0000 -161.56679 -155.76332 5.80346 2.34801 -156.35314 707.45734
|
|
890.0000 -162.04563 -155.45147 6.59416 2.40810 -155.37180 745.52152
|
|
895.0000 -162.91439 -155.37118 7.54321 2.40456 -155.42970 735.55298
|
|
900.0000 -161.70285 -155.54742 6.15544 2.45558 -154.59632 786.37295
|
|
905.0000 -161.74309 -155.32450 6.41859 2.38949 -155.67576 735.04081
|
|
910.0000 -162.21006 -156.99689 5.21317 2.35316 -156.26914 702.13052
|
|
915.0000 -162.46495 -156.72093 5.74403 2.30898 -156.99058 668.11537
|
|
920.0000 -162.01671 -155.94631 6.07040 2.35088 -156.30632 688.49843
|
|
925.0000 -160.77647 -153.36248 7.41399 2.47583 -154.26573 774.60407
|
|
930.0000 -160.62432 -152.84328 7.78104 2.53829 -153.24564 831.41687
|
|
935.0000 -163.08269 -155.28963 7.79306 2.50032 -153.86565 823.50670
|
|
940.0000 -163.24417 -157.25854 5.98563 2.38269 -155.78679 759.86483
|
|
945.0000 -163.86875 -158.01217 5.85658 2.27751 -157.50462 658.12473
|
|
950.0000 -162.47147 -156.61238 5.85910 2.28079 -157.45099 656.42075
|
|
955.0000 -161.32327 -154.97971 6.34356 2.40323 -155.45130 747.02984
|
|
960.0000 -161.72361 -155.40381 6.31980 2.40695 -155.39065 731.46294
|
|
965.0000 -161.65791 -155.81800 5.83992 2.38428 -155.76086 717.09721
|
|
970.0000 -161.43271 -154.35922 7.07349 2.40419 -155.43574 721.25403
|
|
975.0000 -162.11811 -155.79687 6.32124 2.42996 -155.01475 745.36022
|
|
980.0000 -162.65872 -157.08135 5.57737 2.31875 -156.83100 680.01314
|
|
985.0000 -161.66424 -155.74738 5.91686 2.33182 -156.61756 683.25261
|
|
990.0000 -160.82734 -154.87217 5.95517 2.40883 -155.35992 738.77979
|
|
995.0000 -161.62213 -155.74817 5.87396 2.40091 -155.48918 735.25163
|
|
1000.0000 -162.77183 -156.19659 6.57524 2.34122 -156.46404 714.58174
|
|
MELTING PROCESS: loop number 5 T-loop= 806.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 806.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.93341 -2.15621 2.35316
|
|
force_rgl> df(natom) 1.03561 2.18272 1.07356
|
|
1005.0000 -161.84568 -155.13076 6.71492 2.37588 -155.89807 725.91472
|
|
1010.0000 -161.06015 -153.64332 7.41683 2.49150 -154.00981 824.25269
|
|
1015.0000 -161.60398 -154.23104 7.37295 2.47345 -154.30451 771.60771
|
|
1020.0000 -161.07903 -152.96788 8.11116 2.52586 -153.44863 834.87739
|
|
1025.0000 -160.39726 -153.42640 6.97086 2.56055 -152.88201 857.50795
|
|
1030.0000 -159.70096 -153.01133 6.68963 2.52282 -153.49822 836.35693
|
|
1035.0000 -162.38964 -155.81869 6.57096 2.42172 -155.14933 779.31198
|
|
1040.0000 -161.43526 -155.18571 6.24956 2.42924 -155.02658 768.38708
|
|
1045.0000 -160.32907 -154.53842 5.79065 2.45450 -154.61409 770.58196
|
|
1050.0000 -160.88490 -154.34957 6.53534 2.42649 -155.07146 756.89165
|
|
1055.0000 -160.10367 -153.90492 6.19875 2.50902 -153.72365 798.06983
|
|
1060.0000 -159.17045 -152.41316 6.75728 2.53171 -153.35308 818.12404
|
|
1065.0000 -160.57496 -153.68010 6.89486 2.56547 -152.80174 810.41856
|
|
1070.0000 -160.77888 -152.62058 8.15830 2.51052 -153.69921 826.62825
|
|
1075.0000 -160.62380 -152.55778 8.06603 2.59217 -152.36569 895.28716
|
|
1080.0000 -161.56154 -155.70517 5.85636 2.51238 -153.66883 848.94957
|
|
1085.0000 -161.39159 -155.58772 5.80388 2.41883 -155.19665 768.44976
|
|
1090.0000 -161.34684 -154.32093 7.02591 2.43974 -154.85508 751.48008
|
|
1095.0000 -159.66102 -152.50203 7.15899 2.50900 -153.72392 819.00826
|
|
1100.0000 -161.38306 -154.77911 6.60395 2.47969 -154.20265 802.36069
|
|
1105.0000 -159.88404 -153.79467 6.08937 2.49569 -153.94134 808.71120
|
|
1110.0000 -161.27809 -154.77703 6.50106 2.52550 -153.45445 792.67729
|
|
1115.0000 -160.46940 -153.01076 7.45863 2.50059 -153.86135 769.54213
|
|
1120.0000 -161.23456 -154.41360 6.82096 2.51833 -153.57165 790.88626
|
|
1125.0000 -160.33297 -153.20485 7.12812 2.52357 -153.48598 824.86060
|
|
1130.0000 -158.47174 -152.14886 6.32288 2.59374 -152.34002 860.16823
|
|
1135.0000 -159.90986 -152.55642 7.35344 2.59547 -152.31172 875.92554
|
|
1140.0000 -159.77234 -152.63604 7.13630 2.58963 -152.40718 865.25923
|
|
1145.0000 -160.35299 -153.14806 7.20494 2.59114 -152.38255 875.03255
|
|
1150.0000 -160.95177 -154.38835 6.56342 2.50052 -153.86253 820.90419
|
|
1155.0000 -161.78522 -154.63123 7.15399 2.50466 -153.79478 793.48884
|
|
1160.0000 -161.50227 -154.62138 6.88089 2.44726 -154.73235 766.10117
|
|
1165.0000 -160.34794 -153.62749 6.72045 2.48752 -154.07482 801.91604
|
|
1170.0000 -161.86559 -154.01015 7.85544 2.49547 -153.94491 821.44879
|
|
1175.0000 -160.79298 -152.81441 7.97857 2.47220 -154.32500 792.21214
|
|
1180.0000 -160.91554 -154.29962 6.61592 2.46048 -154.51642 767.72059
|
|
1185.0000 -162.17386 -156.81245 5.36141 2.38114 -155.81219 731.16909
|
|
1190.0000 -161.38421 -154.33897 7.04524 2.38736 -155.71057 723.64361
|
|
1195.0000 -160.76240 -154.42235 6.34005 2.45318 -154.63554 758.80030
|
|
1200.0000 -161.33700 -154.17529 7.16170 2.50238 -153.83212 824.85902
|
|
1205.0000 -161.72027 -154.66321 7.05707 2.48745 -154.07597 821.04159
|
|
1210.0000 -161.97882 -156.07106 5.90776 2.44739 -154.73010 783.30095
|
|
1215.0000 -162.14178 -156.11061 6.03117 2.36512 -156.07382 693.61810
|
|
1220.0000 -162.52823 -156.53349 5.99474 2.35643 -156.21564 713.61482
|
|
1225.0000 -161.30515 -153.96869 7.33646 2.40670 -155.39463 758.75098
|
|
1230.0000 -160.88532 -153.13505 7.75027 2.48957 -154.04129 831.65687
|
|
1235.0000 -162.59061 -155.70407 6.88654 2.48700 -154.08331 805.52461
|
|
1240.0000 -162.23191 -155.27270 6.95921 2.38953 -155.67514 736.00017
|
|
1245.0000 -160.63913 -153.47332 7.16581 2.53566 -153.28848 827.50909
|
|
1250.0000 -159.49700 -152.45279 7.04421 2.52954 -153.38859 832.08501
|
|
MELTING PROCESS: loop number 6 T-loop= 906.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 906.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.78917 -0.12581 3.44774
|
|
force_rgl> df(natom) 1.85344 -1.51217 -4.28794
|
|
1255.0000 -159.12633 -151.60827 7.51806 2.58186 -152.53404 859.01560
|
|
1260.0000 -158.85426 -150.85261 8.00165 2.61891 -151.92890 863.54613
|
|
1265.0000 -159.99263 -152.08572 7.90692 2.59427 -152.33128 844.96715
|
|
1270.0000 -157.34994 -150.21500 7.13494 2.68093 -150.91604 910.01640
|
|
1275.0000 -160.49525 -150.76688 9.72837 2.70906 -150.45673 915.41945
|
|
1280.0000 -158.13172 -150.50659 7.62513 2.69563 -150.67593 950.13403
|
|
1285.0000 -158.79861 -149.98863 8.80998 2.69555 -150.67738 942.20549
|
|
1290.0000 -157.55989 -150.20545 7.35444 2.69155 -150.74258 952.44724
|
|
1295.0000 -157.19148 -149.57799 7.61348 2.71661 -150.33337 970.59773
|
|
1300.0000 -156.51696 -147.25820 9.25875 2.83349 -148.42452 1042.92658
|
|
1305.0000 -158.13899 -149.88613 8.25287 2.82858 -148.50471 1033.94096
|
|
1310.0000 -157.65364 -150.69548 6.95816 2.72141 -150.25497 950.85569
|
|
1315.0000 -159.23252 -151.68224 7.55028 2.66982 -151.09751 920.47622
|
|
1320.0000 -160.09967 -153.30353 6.79615 2.61044 -152.06728 895.21799
|
|
1325.0000 -160.90878 -153.20501 7.70376 2.57222 -152.69152 858.42300
|
|
1330.0000 -161.34309 -153.63965 7.70344 2.52098 -153.52824 807.58468
|
|
1335.0000 -160.49747 -153.86893 6.62854 2.48241 -154.15823 782.60203
|
|
1340.0000 -160.15714 -154.16796 5.98918 2.50248 -153.83049 812.58240
|
|
1345.0000 -160.53181 -151.50017 9.03165 2.57966 -152.57001 875.29186
|
|
1350.0000 -155.99190 -148.93068 7.06122 2.72492 -150.19768 970.00000
|
|
1355.0000 -157.21554 -149.69658 7.51895 2.75990 -149.62637 963.77654
|
|
1360.0000 -157.09518 -150.10272 6.99246 2.74192 -149.91994 964.08797
|
|
1365.0000 -159.42276 -153.01066 6.41210 2.60545 -152.14880 882.90387
|
|
1370.0000 -158.41462 -149.32905 9.08557 2.64632 -151.48135 904.51870
|
|
1375.0000 -158.33626 -150.36751 7.96875 2.74746 -149.82959 995.56572
|
|
1380.0000 -159.69302 -151.75284 7.94018 2.69172 -150.73983 940.04690
|
|
1385.0000 -158.71422 -150.38065 8.33357 2.64705 -151.46933 887.99051
|
|
1390.0000 -158.67590 -149.35038 9.32552 2.74562 -149.85959 976.85055
|
|
1395.0000 -157.61526 -149.33206 8.28320 2.80176 -148.94276 1012.89413
|
|
1400.0000 -157.57235 -150.88354 6.68881 2.73081 -150.10139 928.89060
|
|
1405.0000 -157.36528 -150.44644 6.91884 2.80238 -148.93252 1016.19102
|
|
1410.0000 -159.49237 -152.08071 7.41166 2.66657 -151.15060 904.88981
|
|
1415.0000 -160.77285 -153.41535 7.35750 2.63095 -151.73228 903.52826
|
|
1420.0000 -159.69180 -152.06998 7.62182 2.56121 -152.87122 862.32336
|
|
1425.0000 -158.40233 -150.59365 7.80868 2.60587 -152.14193 872.99542
|
|
1430.0000 -158.72952 -151.54713 7.18239 2.66740 -151.13709 919.29910
|
|
1435.0000 -159.07418 -151.94519 7.12899 2.64170 -151.55669 880.95012
|
|
1440.0000 -158.66031 -151.32974 7.33058 2.65950 -151.26606 909.09664
|
|
1445.0000 -158.54980 -150.46746 8.08233 2.67925 -150.94356 918.75503
|
|
1450.0000 -160.46044 -151.57113 8.88932 2.69468 -150.69153 920.30667
|
|
1455.0000 -158.75365 -150.66169 8.09196 2.66656 -151.15078 916.82257
|
|
1460.0000 -158.99593 -150.48180 8.51413 2.71687 -150.32908 962.51371
|
|
1465.0000 -158.56673 -150.85822 7.70851 2.72645 -150.17269 963.97186
|
|
1470.0000 -158.73262 -151.07607 7.65655 2.70296 -150.55621 942.16606
|
|
1475.0000 -159.42954 -150.86971 8.55983 2.70988 -150.44332 918.14168
|
|
1480.0000 -159.29006 -150.92780 8.36226 2.65978 -151.26146 905.26646
|
|
1485.0000 -159.44904 -151.50119 7.94785 2.65321 -151.36881 916.97214
|
|
1490.0000 -159.92609 -152.37617 7.54992 2.58695 -152.45096 881.01957
|
|
1495.0000 -159.60160 -152.02103 7.58057 2.64625 -151.48244 893.59271
|
|
1500.0000 -159.53639 -151.54808 7.98831 2.63936 -151.59491 914.62507
|
|
MELTING PROCESS: loop number 7 T-loop= 1006.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1006.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.01753 -2.37203 -2.05145
|
|
force_rgl> df(natom) 5.43964 0.42268 -4.90897
|
|
1505.0000 -158.32870 -149.40128 8.92743 2.69250 -150.72706 967.51702
|
|
1510.0000 -158.46929 -149.41625 9.05304 2.72492 -150.19756 990.65082
|
|
1515.0000 -158.09022 -150.50175 7.58846 2.78057 -149.28886 1013.97432
|
|
1520.0000 -156.56133 -147.48472 9.07661 2.79060 -149.12498 982.88192
|
|
1525.0000 -157.13164 -147.24334 9.88830 2.86434 -147.92066 1037.80742
|
|
1530.0000 -156.96353 -149.52546 7.43807 2.79839 -148.99780 1002.40021
|
|
1535.0000 -158.04893 -150.13457 7.91435 2.76153 -149.59981 1013.10197
|
|
1540.0000 -158.15481 -149.19530 8.95952 2.76333 -149.57034 984.29105
|
|
1545.0000 -156.22522 -148.62491 7.60031 2.81359 -148.74944 1011.16013
|
|
1550.0000 -155.05849 -146.44747 8.61102 2.87843 -147.69058 1023.83236
|
|
1555.0000 -156.76923 -147.94639 8.82283 2.94926 -146.53378 1103.48489
|
|
1560.0000 -157.54998 -148.76150 8.78848 2.80324 -148.91861 1008.09178
|
|
1565.0000 -157.78248 -147.74834 10.03414 2.88968 -147.50680 1077.09107
|
|
1570.0000 -156.80096 -149.00726 7.79370 2.81938 -148.65490 1000.91971
|
|
1575.0000 -157.65615 -150.25635 7.39980 2.76928 -149.47322 974.46930
|
|
1580.0000 -157.85615 -149.13612 8.72003 2.72601 -150.17984 945.38541
|
|
1585.0000 -156.51627 -148.02774 8.48853 2.79191 -149.10363 995.10201
|
|
1590.0000 -156.21492 -147.78380 8.43112 2.88000 -147.66500 1040.45837
|
|
1595.0000 -156.26145 -146.14354 10.11791 2.88459 -147.59004 1072.09299
|
|
1600.0000 -155.24949 -145.89118 9.35831 2.99724 -145.75019 1166.01310
|
|
1605.0000 -156.46551 -147.52627 8.93924 2.93199 -146.81588 1084.79747
|
|
1610.0000 -159.18839 -150.87678 8.31161 2.73577 -150.02047 975.40030
|
|
1615.0000 -157.47726 -148.40737 9.06989 2.78005 -149.29722 997.07434
|
|
1620.0000 -157.62613 -148.75722 8.86891 2.85930 -148.00293 1066.22117
|
|
1625.0000 -155.74098 -148.06681 7.67417 2.82382 -148.58243 1022.26227
|
|
1630.0000 -156.06908 -146.38650 9.68259 2.94089 -146.67048 1097.36506
|
|
1635.0000 -156.70973 -147.10505 9.60468 2.94387 -146.62184 1044.81228
|
|
1640.0000 -154.65764 -146.94533 7.71231 2.92530 -146.92508 1072.84604
|
|
1645.0000 -156.76964 -146.89178 9.87785 2.98078 -146.01896 1094.49455
|
|
1650.0000 -157.71361 -147.46187 10.25173 2.85220 -148.11895 1024.93701
|
|
1655.0000 -157.48461 -148.68187 8.80274 2.85455 -148.08050 1041.09940
|
|
1660.0000 -157.12898 -149.13819 7.99079 2.83380 -148.41944 1042.10492
|
|
1665.0000 -156.48624 -146.79528 9.69096 2.84490 -148.23813 1008.90240
|
|
1670.0000 -157.89747 -149.88245 8.01502 2.90742 -147.21711 1076.08832
|
|
1675.0000 -158.59097 -150.71769 7.87327 2.73877 -149.97148 956.70642
|
|
1680.0000 -157.01586 -149.39967 7.61619 2.74011 -149.94963 936.65154
|
|
1685.0000 -157.17073 -148.39641 8.77432 2.85910 -148.00624 1045.07095
|
|
1690.0000 -157.82697 -148.92917 8.89780 2.79094 -149.11947 1004.31537
|
|
1695.0000 -156.92275 -148.62499 8.29775 2.76028 -149.62014 998.00558
|
|
1700.0000 -158.55913 -149.85872 8.70040 2.78600 -149.20014 1013.39201
|
|
1705.0000 -158.16758 -151.49759 6.66998 2.70626 -150.50235 929.46236
|
|
1710.0000 -157.45188 -149.82318 7.62870 2.72348 -150.22121 967.00953
|
|
1715.0000 -157.75700 -149.70450 8.05250 2.72061 -150.26800 956.74803
|
|
1720.0000 -156.94734 -148.17330 8.77404 2.79199 -149.10230 992.41857
|
|
1725.0000 -155.74152 -147.97991 7.76161 2.89451 -147.42788 1077.69008
|
|
1730.0000 -159.20880 -149.85203 9.35677 2.78274 -149.25336 996.33615
|
|
1735.0000 -156.95570 -147.83881 9.11689 2.78432 -149.22757 997.04331
|
|
1740.0000 -155.30911 -145.14652 10.16259 2.98014 -146.02955 1126.98637
|
|
1745.0000 -158.11669 -149.65372 8.46297 2.87038 -147.82202 1061.15775
|
|
1750.0000 -157.60487 -150.09554 7.50933 2.78937 -149.14512 1012.27173
|
|
MELTING PROCESS: loop number 8 T-loop= 1106.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1106.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.21312 0.00561 1.42200
|
|
force_rgl> df(natom) 1.33050 -4.78649 0.22894
|
|
1755.0000 -155.71295 -146.21239 9.50056 2.87602 -147.72992 1045.86409
|
|
1760.0000 -155.53594 -144.96442 10.57152 2.98265 -145.98844 1131.60401
|
|
1765.0000 -155.89027 -146.61952 9.27075 3.00634 -145.60155 1139.71055
|
|
1770.0000 -153.44527 -144.68065 8.76462 2.98194 -146.00007 1132.17543
|
|
1775.0000 -156.75231 -148.09003 8.66228 3.03466 -145.13916 1153.54545
|
|
1780.0000 -155.41062 -146.15889 9.25173 2.88015 -147.66256 1066.72852
|
|
1785.0000 -156.93027 -146.21806 10.71221 2.93352 -146.79093 1108.46101
|
|
1790.0000 -156.66471 -148.04392 8.62079 2.89388 -147.43827 1063.59750
|
|
1795.0000 -159.65848 -150.88207 8.77641 2.81782 -148.68036 995.63560
|
|
1800.0000 -155.99650 -148.28140 7.71510 2.83857 -148.34149 1024.96643
|
|
1805.0000 -157.61174 -147.63641 9.97533 2.87680 -147.71721 1060.63981
|
|
1810.0000 -156.36509 -146.99381 9.37128 2.93699 -146.73427 1101.32703
|
|
1815.0000 -157.94539 -147.91298 10.03241 2.89637 -147.39754 1077.82909
|
|
1820.0000 -156.80093 -145.90077 10.90017 2.94011 -146.68318 1081.31124
|
|
1825.0000 -155.46582 -145.32074 10.14508 3.05932 -144.73637 1177.07926
|
|
1830.0000 -158.20279 -147.06802 11.13477 2.95782 -146.39395 1112.93290
|
|
1835.0000 -154.89398 -145.50727 9.38671 2.95524 -146.43608 1087.86775
|
|
1840.0000 -156.73953 -147.03763 9.70190 2.96802 -146.22741 1094.10380
|
|
1845.0000 -154.79810 -145.15191 9.64619 3.08790 -144.26953 1247.75196
|
|
1850.0000 -155.16052 -145.48889 9.67164 2.97849 -146.05646 1138.02553
|
|
1855.0000 -157.17744 -147.46473 9.71271 2.93340 -146.79282 1103.43335
|
|
1860.0000 -156.34952 -146.55702 9.79250 2.99256 -145.82672 1128.24941
|
|
1865.0000 -156.77512 -147.74914 9.02598 2.84949 -148.16313 1055.86634
|
|
1870.0000 -155.51816 -146.82902 8.68913 2.90623 -147.23649 1096.04002
|
|
1875.0000 -156.25302 -145.68582 10.56720 3.03437 -145.14377 1152.19616
|
|
1880.0000 -156.72713 -146.72001 10.00712 2.94089 -146.67056 1086.97718
|
|
1885.0000 -156.82485 -148.70249 8.12236 2.85600 -148.05685 1041.89814
|
|
1890.0000 -155.80869 -147.60543 8.20326 2.78929 -149.14636 950.45498
|
|
1895.0000 -154.83094 -145.11516 9.71578 3.01275 -145.49699 1143.03385
|
|
1900.0000 -156.84892 -147.17401 9.67491 2.98216 -145.99656 1139.83595
|
|
1905.0000 -154.64973 -145.98021 8.66951 2.94042 -146.67821 1078.75341
|
|
1910.0000 -157.04516 -147.48423 9.56092 2.90416 -147.27041 1031.80454
|
|
1915.0000 -156.47442 -147.51779 8.95664 2.89845 -147.36355 1071.77983
|
|
1920.0000 -155.05321 -147.74030 7.31291 2.94602 -146.58664 1098.47253
|
|
1925.0000 -157.38946 -148.26854 9.12092 2.76691 -149.51189 988.50015
|
|
1930.0000 -155.94752 -146.65874 9.28878 2.91635 -147.07133 1069.83056
|
|
1935.0000 -154.91144 -145.40647 9.50497 2.98722 -145.91394 1124.20861
|
|
1940.0000 -156.32911 -145.53298 10.79613 3.01952 -145.38642 1148.44769
|
|
1945.0000 -155.38488 -146.36101 9.02387 2.97681 -146.08386 1107.43324
|
|
1950.0000 -155.92123 -145.76291 10.15832 2.92711 -146.89563 1086.07853
|
|
1955.0000 -157.27840 -148.39450 8.88390 2.94732 -146.56554 1134.83975
|
|
1960.0000 -158.10643 -149.57876 8.52768 2.79794 -149.00510 983.17483
|
|
1965.0000 -156.81268 -148.01323 8.79944 2.85852 -148.01578 1053.04002
|
|
1970.0000 -157.68748 -148.23948 9.44801 2.92187 -146.98113 1082.16527
|
|
1975.0000 -157.45888 -147.49602 9.96286 2.87886 -147.68350 1062.56212
|
|
1980.0000 -156.97376 -149.73151 7.24224 2.79487 -149.05524 1001.16968
|
|
1985.0000 -157.71905 -149.52042 8.19863 2.79963 -148.97751 1028.80980
|
|
1990.0000 -155.69018 -146.61316 9.07702 2.86180 -147.96212 1045.19056
|
|
1995.0000 -155.32501 -147.41245 7.91256 2.88607 -147.56577 1078.09637
|
|
2000.0000 -156.74137 -145.49882 11.24255 2.95324 -146.46878 1096.19549
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 35.4073018 [s].
|
|
main_MD> Deallocating global variables
|