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_37.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 = 37 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: 37 3700
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main_MD> Size of nv and nvoiz: 37 3700
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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 = 37
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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> 0.10173527858260085 0.11640265786233342 -9.1959190731026416E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32715612048521736 0.35217940626778066 0.32576738974244790 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8903553911851299E-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) -0.39145 1.45695 -2.56145
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force_rgl> df(natom) -0.71660 1.16945 -0.95399
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preparo> THERMALIZATION PROCESS AT 310.38675055969281
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -90.166361960430919 1.3732813989080186 -91.539643359338939 3.7542840662931580E-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= 410.00000000000000
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main_MD> interactions number 1 at Temperature= 410.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.30625 -1.14683 -1.91656
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force_rgl> df(natom) -1.13948 -1.36512 -0.63157
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5.0000 -90.92405 -88.93005 1.99400 1.75925 -89.61577 350.83951
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10.0000 -90.96430 -88.90349 2.06081 1.84139 -88.70372 437.27584
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15.0000 -90.84978 -88.91242 1.93736 1.82879 -88.84369 408.72080
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20.0000 -90.99098 -88.45073 2.54025 1.82903 -88.84101 423.49785
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25.0000 -91.27296 -89.26487 2.00809 1.83219 -88.80586 410.88095
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30.0000 -91.41456 -89.80692 1.60764 1.76688 -89.53113 356.50186
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35.0000 -91.30718 -89.16346 2.14372 1.76596 -89.54128 342.48370
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40.0000 -91.32324 -89.98771 1.33554 1.75279 -89.68757 334.40186
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45.0000 -90.81200 -88.78711 2.02489 1.78667 -89.31135 368.35630
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50.0000 -91.61176 -90.05574 1.55602 1.78121 -89.37202 370.99650
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55.0000 -90.69312 -88.47319 2.21993 1.79991 -89.16438 389.64555
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60.0000 -91.13164 -89.03643 2.09521 1.81145 -89.03624 403.92683
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65.0000 -90.73972 -88.87408 1.86564 1.79225 -89.24938 379.39354
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70.0000 -90.69908 -89.11080 1.58828 1.81036 -89.04830 399.71387
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75.0000 -90.67731 -88.88127 1.79604 1.83484 -88.77654 435.36741
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80.0000 -91.16352 -89.46923 1.69429 1.80836 -89.07054 398.73731
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85.0000 -90.88218 -88.91730 1.96488 1.79735 -89.19274 383.88150
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90.0000 -91.03273 -89.30731 1.72542 1.80557 -89.10153 398.29359
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95.0000 -90.54564 -88.26397 2.28167 1.82203 -88.91871 422.71191
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100.0000 -90.54646 -88.46036 2.08610 1.85832 -88.51574 479.85848
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105.0000 -90.53207 -88.60329 1.92879 1.85549 -88.54722 469.87267
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110.0000 -90.92597 -89.03931 1.88666 1.81767 -88.96719 414.70493
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115.0000 -90.61615 -88.72201 1.89414 1.82854 -88.84643 403.41041
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120.0000 -90.84445 -88.72647 2.11799 1.84844 -88.62550 429.63678
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125.0000 -90.80005 -89.42303 1.37702 1.81214 -89.02858 389.71146
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130.0000 -91.04854 -89.06699 1.98155 1.78885 -89.28717 370.02026
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135.0000 -90.72064 -88.65997 2.06067 1.83198 -88.80820 393.41526
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140.0000 -90.92087 -88.72107 2.19981 1.81852 -88.95765 390.19653
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145.0000 -90.66996 -88.82868 1.84128 1.82077 -88.93266 389.88316
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150.0000 -90.85595 -88.32947 2.52648 1.85155 -88.59094 429.61184
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155.0000 -90.76003 -88.87670 1.88333 1.86578 -88.43289 434.32376
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160.0000 -90.51713 -88.71844 1.79870 1.82670 -88.86683 391.89537
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165.0000 -90.47894 -88.55860 1.92034 1.85681 -88.53258 436.84463
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170.0000 -90.46661 -89.00682 1.45979 1.82457 -88.89050 394.09868
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175.0000 -90.86944 -88.92183 1.94761 1.84066 -88.71187 422.83865
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180.0000 -90.96451 -89.06211 1.90239 1.82172 -88.92219 391.07060
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185.0000 -90.82694 -88.63588 2.19106 1.83134 -88.81535 395.76169
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190.0000 -90.66798 -88.88904 1.77894 1.84240 -88.69254 405.49224
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195.0000 -90.30944 -88.30044 2.00900 1.86935 -88.39331 443.91718
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200.0000 -90.27494 -87.94129 2.33365 1.90833 -87.96046 475.34103
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205.0000 -90.92225 -88.45174 2.47051 1.86813 -88.40689 437.19165
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210.0000 -90.41065 -87.91030 2.50036 1.89850 -88.06961 476.92711
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215.0000 -90.85778 -88.66714 2.19064 1.86827 -88.40527 433.37746
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220.0000 -90.99281 -89.10524 1.88757 1.83081 -88.82120 391.89691
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225.0000 -91.14427 -89.20663 1.93764 1.80054 -89.15730 362.48870
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230.0000 -91.38917 -89.49697 1.89220 1.80907 -89.06265 387.32430
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235.0000 -91.20147 -89.09593 2.10554 1.80083 -89.15412 394.79637
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240.0000 -90.71504 -88.76850 1.94654 1.81148 -89.03587 388.19438
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245.0000 -90.75653 -88.67527 2.08126 1.85843 -88.51458 435.81357
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250.0000 -90.40238 -88.34342 2.05896 1.84784 -88.63217 428.50339
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MELTING PROCESS: loop number 2 T-loop= 510.00000000000000
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main_MD> interactions number 2 at Temperature= 510.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.00724 -0.59440 0.12879
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force_rgl> df(natom) -0.71485 0.15433 0.07408
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255.0000 -89.87807 -87.59399 2.28408 1.89894 -88.06472 488.02452
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260.0000 -89.95300 -87.36304 2.58996 1.94766 -87.52379 543.16502
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265.0000 -89.38760 -87.41995 1.96765 1.96988 -87.27709 540.19894
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270.0000 -89.67073 -87.23948 2.43125 1.97507 -87.21941 529.61695
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275.0000 -90.22934 -88.31762 1.91172 1.89262 -88.13494 456.55353
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280.0000 -90.40648 -88.18112 2.22537 1.87575 -88.32224 451.12057
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285.0000 -90.50288 -87.57604 2.92684 1.88449 -88.22517 468.31327
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290.0000 -89.35847 -87.11996 2.23851 1.94331 -87.57210 523.06814
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295.0000 -89.26721 -86.10671 3.16050 2.06619 -86.20764 634.58604
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300.0000 -89.33523 -86.65201 2.68323 2.03526 -86.55104 599.57428
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305.0000 -89.99604 -87.50149 2.49455 1.98309 -87.13038 562.53228
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310.0000 -90.06726 -87.59498 2.47227 1.94569 -87.54562 525.77369
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315.0000 -90.27650 -87.49362 2.78287 1.95047 -87.49261 522.15292
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320.0000 -90.07527 -87.56367 2.51159 1.95888 -87.39923 537.62691
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325.0000 -90.17484 -87.35386 2.82098 1.95530 -87.43895 548.03912
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330.0000 -90.24022 -87.69120 2.54902 1.94465 -87.55716 534.12870
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335.0000 -89.68314 -87.19123 2.49191 1.98323 -87.12877 540.15693
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340.0000 -90.75220 -88.38360 2.36860 1.90767 -87.96785 485.01018
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345.0000 -90.72386 -88.42166 2.30221 1.87293 -88.35350 481.37308
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350.0000 -89.69817 -87.75005 1.94812 1.88986 -88.16557 473.56283
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355.0000 -90.47304 -88.12006 2.35297 1.92291 -87.79853 497.18493
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360.0000 -90.01252 -87.55719 2.45533 1.91091 -87.93179 476.34854
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365.0000 -90.39617 -88.23505 2.16112 1.90022 -88.05053 478.15214
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370.0000 -89.96629 -87.31660 2.64970 1.94418 -87.56245 518.20890
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375.0000 -90.22047 -87.60735 2.61312 1.95534 -87.43854 517.43013
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380.0000 -89.97326 -87.00470 2.96856 1.96012 -87.38541 516.09081
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385.0000 -89.91930 -87.58313 2.33617 1.95617 -87.42931 529.13036
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390.0000 -90.20524 -87.95516 2.25008 1.89866 -88.06789 487.19685
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395.0000 -89.58049 -87.03294 2.54755 1.90936 -87.94900 505.69074
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400.0000 -90.57770 -88.30922 2.26847 1.93240 -87.69324 517.89762
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405.0000 -90.09582 -87.47259 2.62323 1.90476 -88.00008 478.90458
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410.0000 -90.21309 -87.52960 2.68349 1.91151 -87.92514 494.49689
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415.0000 -89.95255 -87.51760 2.43495 1.96186 -87.36610 524.77337
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420.0000 -90.42636 -88.43149 1.99487 1.93220 -87.69540 499.34922
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425.0000 -90.33529 -88.22149 2.11380 1.88444 -88.22574 445.61657
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430.0000 -90.49978 -88.12448 2.37530 1.89211 -88.14062 483.26121
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435.0000 -90.02346 -87.79232 2.23114 1.94403 -87.56406 528.62234
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440.0000 -89.88892 -87.47007 2.41885 1.91517 -87.88457 493.92705
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445.0000 -89.83621 -87.19529 2.64092 1.97561 -87.21345 539.03881
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450.0000 -90.28262 -87.37299 2.90963 2.01069 -86.82388 577.01167
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455.0000 -90.11007 -87.26446 2.84561 1.98164 -87.14646 551.26646
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460.0000 -90.10001 -87.92259 2.17741 1.93959 -87.61337 502.30407
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465.0000 -90.08209 -87.76351 2.31858 1.93229 -87.69444 499.64825
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470.0000 -89.16209 -87.12144 2.04065 1.95137 -87.48257 522.81019
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475.0000 -89.90391 -87.34793 2.55598 1.96396 -87.34274 500.88249
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480.0000 -90.13694 -87.65455 2.48239 1.91615 -87.87365 500.06584
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485.0000 -90.33309 -88.56475 1.76834 1.90657 -87.97997 479.74353
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490.0000 -90.37939 -88.18271 2.19668 1.88220 -88.25064 449.36656
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495.0000 -90.03808 -87.93494 2.10314 1.91816 -87.85127 484.51378
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500.0000 -89.54286 -87.62867 1.91419 1.90775 -87.96686 478.52599
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MELTING PROCESS: loop number 3 T-loop= 610.00000000000000
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main_MD> interactions number 3 at Temperature= 610.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.65031 -3.38773 -0.13233
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force_rgl> df(natom) -3.00660 0.34342 -0.26073
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505.0000 -89.83393 -87.69831 2.13562 1.94315 -87.57382 524.87554
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510.0000 -90.13945 -87.52382 2.61563 1.93975 -87.61161 516.70444
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515.0000 -89.35045 -86.12588 3.22457 1.99457 -87.00287 567.31063
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520.0000 -89.29510 -86.25923 3.03587 2.12337 -85.57268 654.47620
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525.0000 -89.75813 -87.39622 2.36192 1.98445 -87.11526 538.37839
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530.0000 -89.73394 -87.07154 2.66239 1.96493 -87.33199 561.05510
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535.0000 -90.55098 -88.14121 2.40978 1.97610 -87.20799 568.95254
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540.0000 -89.61682 -86.94459 2.67223 1.96795 -87.29849 555.04890
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545.0000 -88.77360 -86.06316 2.71044 2.02022 -86.71804 573.61301
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550.0000 -89.48039 -86.07904 3.40135 2.07787 -86.07793 612.04468
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555.0000 -88.73176 -85.91125 2.82051 2.08390 -86.01094 619.97769
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560.0000 -88.48232 -85.45541 3.02691 2.09334 -85.90615 640.37910
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565.0000 -89.15615 -85.81510 3.34106 2.11572 -85.65766 665.41771
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570.0000 -89.85297 -87.08395 2.76902 2.06442 -86.22727 631.88694
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575.0000 -88.81185 -86.49139 2.32046 1.99021 -87.05132 530.45884
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580.0000 -89.43108 -85.94199 3.48908 2.06411 -86.23071 589.54335
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585.0000 -89.52214 -86.02276 3.49938 2.11419 -85.67463 663.19317
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590.0000 -89.43656 -86.14539 3.29117 2.02792 -86.63255 613.23608
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595.0000 -89.99858 -86.83213 3.16645 2.04421 -86.45167 610.65919
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600.0000 -89.49053 -87.10523 2.38530 1.99803 -86.96448 586.89519
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605.0000 -89.22942 -86.42695 2.80246 1.99735 -86.97197 591.31819
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610.0000 -89.43133 -86.72073 2.71060 1.99968 -86.94620 578.82144
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615.0000 -89.64312 -87.23755 2.40557 1.98384 -87.12207 532.23036
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620.0000 -89.23085 -86.01536 3.21550 2.02581 -86.65600 581.64302
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625.0000 -89.42894 -86.72997 2.69898 2.07064 -86.15822 625.19458
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630.0000 -88.63289 -85.48177 3.15112 2.08537 -85.99472 628.47882
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635.0000 -88.52568 -85.35420 3.17147 2.12573 -85.54657 648.72527
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640.0000 -88.60077 -85.98827 2.61249 2.13149 -85.48257 694.47338
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645.0000 -89.01482 -85.83680 3.17802 2.08027 -86.05129 626.35119
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650.0000 -88.77297 -86.07128 2.70169 2.10097 -85.82151 620.34957
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655.0000 -88.24902 -85.55531 2.69371 2.12250 -85.58240 646.94335
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660.0000 -89.17537 -85.77373 3.40163 2.11911 -85.62007 703.76275
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665.0000 -89.42824 -85.74845 3.67979 2.11930 -85.61790 685.42697
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670.0000 -89.62247 -87.20022 2.42225 2.02075 -86.71221 591.51915
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675.0000 -89.88005 -87.01500 2.86505 1.99973 -86.94563 559.82956
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680.0000 -89.15085 -86.90021 2.25064 2.04736 -86.41677 612.11670
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685.0000 -89.64671 -86.94894 2.69776 2.01067 -86.82411 589.40148
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690.0000 -89.51416 -86.27017 3.24399 2.00785 -86.85540 588.78646
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695.0000 -89.24328 -85.98688 3.25641 2.08082 -86.04524 651.66955
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700.0000 -89.64727 -87.19514 2.45213 2.02357 -86.68089 596.65420
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705.0000 -90.23160 -87.50633 2.72527 1.93438 -87.67125 514.83137
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710.0000 -90.47164 -87.39000 3.08165 1.95056 -87.49157 525.79369
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715.0000 -89.99503 -87.24141 2.75362 1.96631 -87.31670 557.01103
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720.0000 -89.50344 -86.74927 2.75417 1.99570 -86.99038 585.33955
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725.0000 -89.04455 -85.81277 3.23178 2.06900 -86.17649 635.88654
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730.0000 -89.16397 -86.74102 2.42294 2.06802 -86.18732 623.70339
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735.0000 -89.75665 -86.53152 3.22513 2.02812 -86.63033 607.15955
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740.0000 -88.39244 -85.69177 2.70067 2.10588 -85.76696 666.23796
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745.0000 -88.94828 -86.40042 2.54786 2.02103 -86.70912 571.89676
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750.0000 -89.66649 -86.33148 3.33502 2.05801 -86.29844 624.24723
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MELTING PROCESS: loop number 4 T-loop= 710.00000000000000
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main_MD> interactions number 4 at Temperature= 710.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.07719 2.26397 -4.37595
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force_rgl> df(natom) 2.41659 -0.43098 -2.44697
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755.0000 -89.41033 -86.17701 3.23332 2.04225 -86.47343 605.03576
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760.0000 -88.88312 -85.25020 3.63292 2.07693 -86.08843 656.14195
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765.0000 -88.51366 -85.06505 3.44860 2.18406 -84.89889 760.15433
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770.0000 -89.08440 -85.97576 3.10864 2.10140 -85.81669 689.25205
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775.0000 -88.49934 -85.44020 3.05914 2.12618 -85.54158 730.54795
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780.0000 -87.97691 -83.93622 4.04070 2.20845 -84.62803 754.12352
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785.0000 -87.43892 -84.08007 3.35885 2.28262 -83.80442 815.73481
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790.0000 -87.71519 -84.62460 3.09058 2.23104 -84.37721 762.26544
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795.0000 -88.10335 -84.03676 4.06660 2.23586 -84.32370 749.58299
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800.0000 -87.60129 -84.58544 3.01585 2.27494 -83.88969 773.07584
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805.0000 -88.31491 -83.86967 4.44524 2.24921 -84.17540 754.32939
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810.0000 -87.52314 -84.12723 3.39591 2.30479 -83.55835 844.79491
|
|
815.0000 -88.12856 -84.41756 3.71100 2.21528 -84.55223 755.28029
|
|
820.0000 -86.60474 -83.65963 2.94511 2.24842 -84.18426 741.83693
|
|
825.0000 -87.82754 -84.65233 3.17521 2.20842 -84.62840 719.90118
|
|
830.0000 -88.84204 -85.57377 3.26827 2.18860 -84.84843 730.74300
|
|
835.0000 -87.51347 -83.47035 4.04312 2.17560 -84.99277 685.51290
|
|
840.0000 -88.16183 -85.22308 2.93876 2.25940 -84.06228 746.35878
|
|
845.0000 -88.03155 -85.48786 2.54369 2.15295 -85.24427 695.13912
|
|
850.0000 -88.89279 -85.67514 3.21765 2.13366 -85.45848 711.65943
|
|
855.0000 -89.33655 -86.28011 3.05644 2.12253 -85.58211 650.05250
|
|
860.0000 -89.33845 -86.11479 3.22366 2.09975 -85.83497 606.18782
|
|
865.0000 -89.87359 -86.65792 3.21568 2.05422 -86.34055 625.28173
|
|
870.0000 -89.23020 -85.84843 3.38177 2.09149 -85.92675 637.51262
|
|
875.0000 -89.87969 -86.84514 3.03454 2.04012 -86.49714 589.95350
|
|
880.0000 -89.01923 -84.73864 4.28059 2.10050 -85.82668 660.79276
|
|
885.0000 -88.82869 -85.72757 3.10112 2.10294 -85.79955 702.61054
|
|
890.0000 -88.68568 -85.39060 3.29508 2.15981 -85.16811 743.74823
|
|
895.0000 -88.64193 -85.47760 3.16433 2.12758 -85.52596 692.13752
|
|
900.0000 -88.49310 -85.43997 3.05313 2.17257 -85.02644 702.63905
|
|
905.0000 -88.09116 -84.65515 3.43601 2.21162 -84.59280 726.23761
|
|
910.0000 -88.71623 -84.95576 3.76047 2.25062 -84.15974 804.80325
|
|
915.0000 -88.54329 -85.00593 3.53736 2.18830 -84.85173 760.36418
|
|
920.0000 -87.87103 -84.73188 3.13915 2.11862 -85.62550 680.98062
|
|
925.0000 -88.80992 -86.13278 2.67713 2.13086 -85.48958 664.17845
|
|
930.0000 -89.08221 -85.86846 3.21375 2.03260 -86.58065 602.31300
|
|
935.0000 -87.50943 -84.28381 3.22561 2.18060 -84.93729 700.02958
|
|
940.0000 -88.09696 -84.45091 3.64605 2.24792 -84.18973 766.94873
|
|
945.0000 -86.89470 -83.36037 3.53433 2.29999 -83.61164 790.40310
|
|
950.0000 -86.80939 -83.13472 3.67467 2.33317 -83.24320 830.60531
|
|
955.0000 -87.96634 -84.37140 3.59494 2.21372 -84.56950 724.87653
|
|
960.0000 -87.74820 -84.92651 2.82169 2.16869 -85.06956 712.31822
|
|
965.0000 -88.22626 -84.33938 3.88688 2.21812 -84.52062 707.55682
|
|
970.0000 -88.49468 -84.99591 3.49877 2.18431 -84.89602 739.71813
|
|
975.0000 -88.39677 -85.26059 3.13618 2.17283 -85.02354 711.07765
|
|
980.0000 -88.63965 -85.13593 3.50373 2.16547 -85.10525 700.31698
|
|
985.0000 -88.04651 -84.74305 3.30346 2.16696 -85.08870 716.45154
|
|
990.0000 -87.42832 -83.76557 3.66275 2.22067 -84.49237 727.86481
|
|
995.0000 -88.65847 -84.88342 3.77504 2.21080 -84.60192 748.36051
|
|
1000.0000 -88.48809 -84.66981 3.81827 2.21759 -84.52659 759.81777
|
|
MELTING PROCESS: loop number 5 T-loop= 810.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 810.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.12418 1.16211 -0.76887
|
|
force_rgl> df(natom) -2.28934 -2.77612 -4.82849
|
|
1005.0000 -87.63926 -83.86244 3.77683 2.23470 -84.33660 738.73862
|
|
1010.0000 -87.48770 -83.03874 4.44896 2.28680 -83.75803 839.80130
|
|
1015.0000 -87.06789 -83.04439 4.02349 2.36271 -82.91521 866.26174
|
|
1020.0000 -87.54585 -83.30029 4.24556 2.39684 -82.53619 934.18145
|
|
1025.0000 -87.31676 -84.07780 3.23896 2.26162 -84.03768 769.42162
|
|
1030.0000 -87.20335 -83.47980 3.72356 2.23398 -84.34460 782.61648
|
|
1035.0000 -86.85421 -82.89195 3.96226 2.33744 -83.19574 817.63175
|
|
1040.0000 -87.74686 -84.19720 3.54966 2.25354 -84.12736 785.00995
|
|
1045.0000 -88.56066 -83.88792 4.67275 2.28640 -83.76247 863.44931
|
|
1050.0000 -87.73934 -83.60218 4.13716 2.30301 -83.57802 862.88966
|
|
1055.0000 -87.16918 -82.65928 4.50990 2.33184 -83.25798 837.35426
|
|
1060.0000 -86.99627 -83.45846 3.53781 2.35892 -82.95730 853.69480
|
|
1065.0000 -86.64136 -82.74010 3.90126 2.37020 -82.83202 854.05682
|
|
1070.0000 -87.37253 -83.40643 3.96610 2.32148 -83.37300 774.07429
|
|
1075.0000 -87.83819 -83.88118 3.95701 2.32574 -83.32572 845.52366
|
|
1080.0000 -88.34492 -85.11308 3.23184 2.17515 -84.99774 748.05080
|
|
1085.0000 -87.47222 -83.77248 3.69974 2.25770 -84.08123 797.26527
|
|
1090.0000 -87.62207 -83.96604 3.65603 2.28377 -83.79164 797.20555
|
|
1095.0000 -87.88921 -84.71237 3.17684 2.21315 -84.57586 734.07020
|
|
1100.0000 -87.45207 -84.00321 3.44887 2.18547 -84.88317 694.15184
|
|
1105.0000 -87.01497 -82.51559 4.49938 2.36823 -82.85384 901.57252
|
|
1110.0000 -86.58269 -82.65758 3.92511 2.38976 -82.61481 873.48943
|
|
1115.0000 -87.58343 -83.78225 3.80118 2.35150 -83.03966 822.64465
|
|
1120.0000 -88.57827 -84.94762 3.63065 2.21387 -84.56781 759.03962
|
|
1125.0000 -87.85381 -84.35855 3.49526 2.25271 -84.13659 784.67675
|
|
1130.0000 -87.45545 -83.57598 3.87947 2.29235 -83.69648 820.83796
|
|
1135.0000 -88.25450 -84.49058 3.76392 2.22271 -84.46969 739.26879
|
|
1140.0000 -87.66830 -84.55457 3.11373 2.23402 -84.34408 754.73682
|
|
1145.0000 -87.38225 -83.08707 4.29518 2.22224 -84.47485 758.42143
|
|
1150.0000 -88.30643 -84.48874 3.81768 2.34133 -83.15259 832.21763
|
|
1155.0000 -88.23095 -83.49179 4.73917 2.27560 -83.88238 785.80437
|
|
1160.0000 -87.98715 -83.89420 4.09295 2.28829 -83.74154 804.03480
|
|
1165.0000 -88.16100 -83.50633 4.65466 2.34269 -83.13742 845.27146
|
|
1170.0000 -87.36430 -84.04433 3.31998 2.27384 -83.90200 796.43473
|
|
1175.0000 -87.67451 -84.38705 3.28746 2.27100 -83.93352 793.95943
|
|
1180.0000 -87.96076 -84.17341 3.78736 2.27506 -83.88842 771.45011
|
|
1185.0000 -87.90864 -84.45118 3.45747 2.28141 -83.81786 781.05452
|
|
1190.0000 -87.35787 -83.78211 3.57576 2.31091 -83.49034 830.90220
|
|
1195.0000 -88.01153 -84.97708 3.03446 2.26213 -84.03194 759.46169
|
|
1200.0000 -88.61352 -85.43283 3.18069 2.13483 -85.44553 699.12005
|
|
1205.0000 -88.26063 -84.40839 3.85224 2.21332 -84.57398 754.21470
|
|
1210.0000 -87.44751 -83.24819 4.19932 2.27233 -83.91877 786.30383
|
|
1215.0000 -87.87375 -83.76626 4.10750 2.25150 -84.14999 793.22688
|
|
1220.0000 -88.03332 -84.50284 3.53048 2.24639 -84.20675 759.02393
|
|
1225.0000 -87.55924 -83.79570 3.76355 2.23108 -84.37678 728.73849
|
|
1230.0000 -88.60927 -84.16986 4.43941 2.25360 -84.12669 809.80423
|
|
1235.0000 -86.29608 -82.95005 3.34604 2.24831 -84.18547 834.51639
|
|
1240.0000 -86.66613 -82.61185 4.05428 2.41359 -82.35024 889.92525
|
|
1245.0000 -87.89803 -83.55548 4.34255 2.32272 -83.35918 810.53933
|
|
1250.0000 -86.56501 -81.95754 4.60747 2.35535 -82.99692 872.61558
|
|
MELTING PROCESS: loop number 6 T-loop= 910.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 910.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.33335 -1.81040 -0.32413
|
|
force_rgl> df(natom) 1.27037 -0.28278 0.57953
|
|
1255.0000 -86.10153 -81.45959 4.64194 2.46291 -81.80260 921.11560
|
|
1260.0000 -87.17942 -83.28501 3.89441 2.43166 -82.14955 907.96147
|
|
1265.0000 -86.87619 -81.42452 5.45167 2.40411 -82.45552 882.15669
|
|
1270.0000 -85.49409 -81.07735 4.41674 2.48472 -81.56042 983.30398
|
|
1275.0000 -85.01151 -81.08575 3.92576 2.53847 -80.96355 962.66690
|
|
1280.0000 -85.39849 -80.52213 4.87636 2.59630 -80.32150 1060.33780
|
|
1285.0000 -86.47253 -82.11871 4.35382 2.51344 -81.24153 997.98372
|
|
1290.0000 -87.09126 -82.93939 4.15188 2.42428 -82.23146 909.22237
|
|
1295.0000 -87.19388 -84.21193 2.98195 2.31461 -83.44928 829.45970
|
|
1300.0000 -87.08892 -83.12775 3.96117 2.31306 -83.46646 844.53460
|
|
1305.0000 -85.62193 -81.16881 4.45312 2.43713 -82.08879 983.08062
|
|
1310.0000 -85.14681 -81.84833 3.29849 2.51657 -81.20678 998.93390
|
|
1315.0000 -86.63533 -82.36200 4.27333 2.46330 -81.79820 951.67288
|
|
1320.0000 -87.68747 -83.62686 4.06061 2.34599 -83.10080 839.12801
|
|
1325.0000 -87.45608 -82.29768 5.15840 2.31233 -83.47460 810.50128
|
|
1330.0000 -86.86091 -82.80010 4.06081 2.35416 -83.01010 887.43777
|
|
1335.0000 -86.79847 -83.31788 3.48060 2.35461 -83.00506 884.23473
|
|
1340.0000 -85.95174 -81.63837 4.31337 2.43509 -82.11152 933.92953
|
|
1345.0000 -84.85041 -79.92375 4.92666 2.56275 -80.69395 1042.29189
|
|
1350.0000 -86.41313 -81.92507 4.48807 2.49628 -81.43203 979.29805
|
|
1355.0000 -85.83416 -81.56449 4.26967 2.48243 -81.58585 957.35576
|
|
1360.0000 -87.25810 -83.04704 4.21106 2.44250 -82.02924 956.14196
|
|
1365.0000 -85.55837 -81.51697 4.04140 2.44906 -81.95636 965.26121
|
|
1370.0000 -86.27350 -82.88860 3.38489 2.40303 -82.46752 934.07396
|
|
1375.0000 -86.50879 -82.58403 3.92476 2.37339 -82.79658 875.75125
|
|
1380.0000 -86.47984 -82.05735 4.42249 2.42487 -82.22494 914.50174
|
|
1385.0000 -87.37816 -82.98024 4.39793 2.35042 -83.05169 869.38868
|
|
1390.0000 -87.79299 -83.36304 4.42995 2.33491 -83.22384 850.75464
|
|
1395.0000 -88.20239 -83.58546 4.61693 2.26717 -83.97600 782.47021
|
|
1400.0000 -87.80438 -83.64502 4.15935 2.30134 -83.59663 871.36081
|
|
1405.0000 -86.49044 -81.84335 4.64709 2.32974 -83.28127 815.11418
|
|
1410.0000 -87.67835 -82.65247 5.02588 2.39128 -82.59791 874.65960
|
|
1415.0000 -86.85991 -81.38649 5.47342 2.46889 -81.73617 970.91013
|
|
1420.0000 -86.73215 -82.11243 4.61972 2.47924 -81.62124 1002.54456
|
|
1425.0000 -87.27986 -83.08069 4.19916 2.43885 -82.06973 913.63553
|
|
1430.0000 -86.78290 -82.98435 3.79855 2.37644 -82.76271 901.55231
|
|
1435.0000 -86.34045 -82.75042 3.59003 2.40161 -82.48326 905.68640
|
|
1440.0000 -86.20096 -82.32307 3.87790 2.39906 -82.51153 891.18513
|
|
1445.0000 -87.43046 -83.74496 3.68550 2.33807 -83.18880 815.18802
|
|
1450.0000 -86.48158 -82.44196 4.03962 2.40198 -82.47916 854.27629
|
|
1455.0000 -86.02836 -80.87353 5.15483 2.49254 -81.47355 951.52176
|
|
1460.0000 -86.20981 -81.95032 4.25948 2.53900 -80.95769 1008.86538
|
|
1465.0000 -86.99948 -82.98032 4.01916 2.46276 -81.80425 928.61316
|
|
1470.0000 -87.01672 -83.22485 3.79187 2.33780 -83.19172 896.86681
|
|
1475.0000 -87.23928 -82.80605 4.43324 2.36253 -82.91712 889.27570
|
|
1480.0000 -85.70699 -81.65247 4.05452 2.39957 -82.50589 882.72106
|
|
1485.0000 -86.21219 -81.31772 4.89447 2.40478 -82.44807 892.98371
|
|
1490.0000 -85.32111 -80.91511 4.40601 2.45877 -81.84859 879.32887
|
|
1495.0000 -86.71783 -81.29511 5.42272 2.53556 -80.99586 937.66310
|
|
1500.0000 -87.70554 -83.42790 4.27764 2.44472 -82.00455 949.91747
|
|
MELTING PROCESS: loop number 7 T-loop= 1010.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1010.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.41807 -0.10336 0.00324
|
|
force_rgl> df(natom) -0.26844 0.56073 1.61208
|
|
1505.0000 -87.05172 -83.50216 3.54956 2.27712 -83.86558 788.57714
|
|
1510.0000 -86.22990 -81.95135 4.27855 2.34807 -83.07770 832.67894
|
|
1515.0000 -85.28991 -81.19445 4.09546 2.48036 -81.60879 951.60750
|
|
1520.0000 -86.44320 -80.64305 5.80016 2.52817 -81.07797 1014.57544
|
|
1525.0000 -86.58941 -81.68270 4.90671 2.49764 -81.41700 988.10011
|
|
1530.0000 -84.68646 -81.05645 3.63002 2.54698 -80.86905 979.30857
|
|
1535.0000 -86.50518 -82.37977 4.12541 2.47620 -81.65501 935.09073
|
|
1540.0000 -86.32252 -81.92156 4.40096 2.41879 -82.29250 944.03928
|
|
1545.0000 -85.68880 -81.20680 4.48200 2.55536 -80.77605 1022.97077
|
|
1550.0000 -85.09585 -80.81621 4.27964 2.49391 -81.45831 956.84467
|
|
1555.0000 -84.09170 -80.03623 4.05547 2.63752 -79.86378 1084.86773
|
|
1560.0000 -84.79734 -79.60099 5.19635 2.57955 -80.50747 1083.06648
|
|
1565.0000 -86.17673 -81.27723 4.89950 2.59223 -80.36668 1050.21656
|
|
1570.0000 -86.30238 -81.26638 5.03600 2.52060 -81.16202 979.11287
|
|
1575.0000 -86.80375 -83.38013 3.42362 2.39926 -82.50931 941.12859
|
|
1580.0000 -86.81920 -80.97288 5.84632 2.45307 -81.91185 915.58731
|
|
1585.0000 -85.63642 -81.22875 4.40767 2.53803 -80.96844 1041.32538
|
|
1590.0000 -85.81169 -82.01847 3.79322 2.51748 -81.19662 987.98509
|
|
1595.0000 -86.46877 -81.77124 4.69753 2.44265 -82.02755 913.69569
|
|
1600.0000 -84.21478 -78.49249 5.72230 2.61556 -80.10762 1099.41747
|
|
1605.0000 -85.95303 -80.91062 5.04241 2.60698 -80.20288 1071.20269
|
|
1610.0000 -86.35991 -81.50848 4.85143 2.53703 -80.97958 981.09021
|
|
1615.0000 -86.25075 -81.12944 5.12132 2.48980 -81.50401 1009.49306
|
|
1620.0000 -88.00120 -82.79101 5.21019 2.44664 -81.98324 917.21348
|
|
1625.0000 -88.42781 -82.51047 5.91734 2.38282 -82.69188 898.84038
|
|
1630.0000 -87.57636 -82.93216 4.64420 2.37433 -82.78613 919.98375
|
|
1635.0000 -86.65534 -81.34976 5.30558 2.43554 -82.10650 929.50077
|
|
1640.0000 -86.15070 -80.94359 5.20711 2.55986 -80.72604 1072.85333
|
|
1645.0000 -85.78182 -81.32168 4.46014 2.47252 -81.69583 953.30560
|
|
1650.0000 -86.67773 -81.99772 4.68001 2.48887 -81.51433 988.20794
|
|
1655.0000 -86.92049 -80.59134 6.32916 2.49315 -81.46681 997.50319
|
|
1660.0000 -85.44116 -81.12766 4.31350 2.48261 -81.58389 967.74074
|
|
1665.0000 -85.96337 -79.30480 6.65857 2.58190 -80.48137 1040.76554
|
|
1670.0000 -84.41319 -79.35331 5.05988 2.61241 -80.14255 1057.45624
|
|
1675.0000 -86.09631 -79.91538 6.18093 2.65466 -79.67342 1116.89284
|
|
1680.0000 -84.60645 -79.42801 5.17844 2.72227 -78.92269 1190.85355
|
|
1685.0000 -84.94701 -80.52774 4.41927 2.67414 -79.45719 1118.54735
|
|
1690.0000 -86.45994 -81.50719 4.95275 2.46086 -81.82539 971.85875
|
|
1695.0000 -86.10036 -81.52924 4.57113 2.46996 -81.72430 966.71560
|
|
1700.0000 -85.86134 -80.35846 5.50288 2.55573 -80.77188 1034.25933
|
|
1705.0000 -85.75945 -80.97597 4.78348 2.55613 -80.76754 998.30926
|
|
1710.0000 -86.41306 -80.88966 5.52340 2.60884 -80.18216 1062.28934
|
|
1715.0000 -85.86111 -80.38659 5.47452 2.55635 -80.76509 1018.32836
|
|
1720.0000 -87.52083 -83.00066 4.52017 2.40173 -82.48188 918.05208
|
|
1725.0000 -87.62560 -83.49376 4.13184 2.30845 -83.51764 801.37970
|
|
1730.0000 -85.53261 -81.62258 3.91002 2.38415 -82.67715 910.73246
|
|
1735.0000 -86.19745 -81.66824 4.52921 2.49505 -81.44576 987.69920
|
|
1740.0000 -86.87893 -80.58764 6.29130 2.49481 -81.44841 959.67387
|
|
1745.0000 -85.29654 -79.29586 6.00068 2.64240 -79.80963 1152.68671
|
|
1750.0000 -84.90310 -79.49201 5.41109 2.66008 -79.61323 1102.28446
|
|
MELTING PROCESS: loop number 8 T-loop= 1110.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1110.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.08416 -6.87006 -3.88390
|
|
force_rgl> df(natom) 3.90317 -7.76199 3.60097
|
|
1755.0000 -84.32743 -78.61138 5.71605 2.72554 -78.88638 1184.81914
|
|
1760.0000 -83.39521 -77.74694 5.64827 2.78281 -78.25048 1159.64327
|
|
1765.0000 -84.62350 -78.92464 5.69886 2.79889 -78.07192 1202.43098
|
|
1770.0000 -84.79427 -78.82040 5.97387 2.71059 -79.05242 1177.88883
|
|
1775.0000 -84.45269 -79.92197 4.53073 2.71116 -79.04606 1135.44797
|
|
1780.0000 -85.73084 -80.11722 5.61362 2.62858 -79.96304 1042.00912
|
|
1785.0000 -85.33636 -80.47091 4.86546 2.58337 -80.46502 1037.80171
|
|
1790.0000 -84.62457 -79.14232 5.48226 2.62847 -79.96424 1135.29279
|
|
1795.0000 -85.35523 -80.35620 4.99904 2.66010 -79.61301 1142.55576
|
|
1800.0000 -84.76678 -78.25757 6.50921 2.72380 -78.90570 1203.30199
|
|
1805.0000 -83.87249 -77.86947 6.00303 2.79680 -78.09519 1267.81938
|
|
1810.0000 -84.59803 -79.67885 4.91918 2.68864 -79.29612 1168.10405
|
|
1815.0000 -86.10631 -80.93881 5.16750 2.65696 -79.64787 1156.28457
|
|
1820.0000 -83.74158 -78.58755 5.15404 2.63371 -79.90608 1055.12224
|
|
1825.0000 -83.89698 -77.97471 5.92227 2.79895 -78.07124 1245.51567
|
|
1830.0000 -83.40747 -78.06944 5.33803 2.88007 -77.17059 1373.39219
|
|
1835.0000 -85.18191 -78.61801 6.56391 2.78849 -78.18746 1166.89149
|
|
1840.0000 -83.44980 -79.61109 3.83871 2.73935 -78.73312 1134.54180
|
|
1845.0000 -85.87716 -81.03239 4.84477 2.57688 -80.53714 1126.78064
|
|
1850.0000 -85.35534 -80.32394 5.03140 2.59659 -80.31824 1038.41527
|
|
1855.0000 -85.19532 -78.76937 6.42595 2.67071 -79.49528 1197.89880
|
|
1860.0000 -85.38632 -80.83049 4.55583 2.65175 -79.70579 1106.28170
|
|
1865.0000 -84.74890 -79.53956 5.20934 2.62399 -80.01396 1102.68513
|
|
1870.0000 -85.01797 -80.24107 4.77689 2.68485 -79.33823 1131.12203
|
|
1875.0000 -84.83120 -79.30024 5.53096 2.63865 -79.85120 1137.72645
|
|
1880.0000 -85.92079 -81.16570 4.75509 2.57996 -80.50294 1064.05376
|
|
1885.0000 -84.95913 -79.72503 5.23411 2.60783 -80.19343 1094.14728
|
|
1890.0000 -84.92075 -78.98515 5.93560 2.62528 -79.99965 1097.76664
|
|
1895.0000 -85.55881 -81.20031 4.35850 2.69468 -79.22911 1110.75245
|
|
1900.0000 -86.27202 -80.08726 6.18476 2.60815 -80.18993 1092.48138
|
|
1905.0000 -84.08495 -80.52930 3.55566 2.57118 -80.60041 1079.70759
|
|
1910.0000 -85.86949 -80.63691 5.23258 2.57346 -80.57505 1019.07534
|
|
1915.0000 -86.17037 -81.57177 4.59860 2.53342 -81.01966 1038.58800
|
|
1920.0000 -86.03772 -80.40273 5.63499 2.62485 -80.00450 1092.47731
|
|
1925.0000 -84.89670 -80.24307 4.65363 2.61399 -80.12505 1064.43464
|
|
1930.0000 -85.80634 -81.17216 4.63418 2.55261 -80.80655 1015.38944
|
|
1935.0000 -84.08524 -78.13596 5.94928 2.65986 -79.61565 1109.92090
|
|
1940.0000 -85.41915 -80.06336 5.35579 2.74764 -78.64099 1221.56442
|
|
1945.0000 -85.21292 -79.85183 5.36109 2.66397 -79.57007 1116.88509
|
|
1950.0000 -85.31307 -79.64551 5.66755 2.73500 -78.78143 1217.77485
|
|
1955.0000 -85.11592 -79.05033 6.06559 2.62720 -79.97832 1121.32098
|
|
1960.0000 -85.13907 -79.59594 5.54313 2.62243 -80.03136 1127.45427
|
|
1965.0000 -85.61389 -79.92338 5.69051 2.63267 -79.91767 1068.76036
|
|
1970.0000 -84.29758 -80.04100 4.25658 2.64319 -79.80082 1099.09986
|
|
1975.0000 -84.12770 -79.23797 4.88972 2.73131 -78.82237 1116.30888
|
|
1980.0000 -84.88572 -79.29418 5.59154 2.73767 -78.75170 1153.11815
|
|
1985.0000 -84.92519 -79.29564 5.62955 2.68081 -79.38307 1154.00464
|
|
1990.0000 -84.76334 -80.17337 4.58997 2.65299 -79.69198 1135.36526
|
|
1995.0000 -86.53420 -81.41824 5.11596 2.58793 -80.41434 1081.78168
|
|
2000.0000 -86.20404 -81.08226 5.12177 2.51069 -81.27205 998.38062
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 23.5763568 [s].
|
|
main_MD> Deallocating global variables
|