1979 lines
195 KiB
Plaintext
1979 lines
195 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 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [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_44.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 = 44 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: 1750
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main_MD> Size of nv and nvoiz: 44 4400
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main_MD> Size of nv and nvoiz: 44 4400
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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 = 44
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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> -8.1144221621623942E-003 -3.2843044071864440E-002 8.4220311997278627E-003 initial drift of cluster / NP1 for coalescence
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init> 0.31002900563552305 0.31014631386402636 0.30138837677034502 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8811862729788730E-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) -2.74810 2.95730 0.81553
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force_rgl> df(natom) 1.80084 -1.39951 -1.61951
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preparo> THERMALIZATION PROCESS AT 306.74657871209706
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -108.05786101081314 1.8687660949539593 -109.92662710576710 3.7879918415128588E-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 35
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MELTING PROCESS: loop number 1 T-loop= 332.00000000000000
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main_MD> interactions number 1 at Temperature= 332.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.97861 0.94566 0.75858
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force_rgl> df(natom) -1.27932 -1.79024 -1.19991
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5.0000 -109.26973 -107.39632 1.87342 1.74066 -108.10556 308.27377
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10.0000 -109.57652 -107.58311 1.99341 1.77570 -107.66878 348.86850
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15.0000 -109.13218 -107.01543 2.11676 1.80791 -107.26734 378.60773
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20.0000 -109.72733 -107.67380 2.05353 1.81901 -107.12903 374.46790
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25.0000 -109.59795 -107.95347 1.64448 1.78752 -107.52147 352.18681
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30.0000 -109.72288 -107.83389 1.88899 1.75218 -107.96191 323.06650
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35.0000 -109.54274 -107.81188 1.73087 1.75178 -107.96688 323.30232
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40.0000 -109.82200 -107.89989 1.92211 1.76068 -107.85599 327.75093
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45.0000 -109.48849 -107.12596 2.36252 1.79457 -107.43368 363.93109
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50.0000 -109.28507 -107.45090 1.83417 1.81778 -107.14437 376.91060
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55.0000 -109.73663 -107.93632 1.80031 1.75777 -107.89233 303.32025
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60.0000 -109.46881 -107.59047 1.87833 1.77085 -107.72929 313.10307
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65.0000 -109.60191 -107.57279 2.02912 1.78340 -107.57283 351.23829
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70.0000 -109.23363 -107.07564 2.15799 1.79423 -107.43787 340.26826
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75.0000 -109.22398 -107.28845 1.93553 1.81975 -107.11977 363.04867
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80.0000 -110.04207 -107.80370 2.23837 1.77924 -107.62471 351.00367
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85.0000 -109.44308 -107.78546 1.65763 1.76323 -107.82423 328.89834
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90.0000 -109.84357 -107.74090 2.10267 1.76046 -107.85880 327.19120
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95.0000 -109.75511 -108.06307 1.69204 1.77618 -107.66287 343.97400
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100.0000 -109.73375 -108.07250 1.66125 1.75620 -107.91180 325.65864
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105.0000 -109.61867 -107.80999 1.80867 1.75239 -107.95932 320.33113
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110.0000 -109.90175 -107.67514 2.22662 1.78821 -107.51293 358.94255
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115.0000 -109.56349 -107.45503 2.10846 1.77956 -107.62067 341.60066
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120.0000 -109.36210 -107.23421 2.12790 1.80325 -107.32544 361.91030
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125.0000 -109.48988 -107.52370 1.96618 1.78951 -107.49675 355.45616
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130.0000 -109.76344 -107.87683 1.88660 1.75892 -107.87789 320.10122
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135.0000 -109.46621 -107.83291 1.63330 1.76279 -107.82971 320.67165
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140.0000 -109.09986 -107.15586 1.94401 1.76240 -107.83455 325.26815
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145.0000 -109.44312 -107.61305 1.83007 1.81435 -107.18712 371.99652
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150.0000 -109.80462 -107.86116 1.94346 1.75168 -107.96821 310.40538
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155.0000 -109.63625 -107.79836 1.83789 1.76892 -107.75333 327.73522
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160.0000 -109.61865 -108.37655 1.24210 1.73492 -108.17706 291.38339
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165.0000 -109.72394 -107.93968 1.78426 1.75430 -107.93553 325.48386
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170.0000 -109.89662 -108.24279 1.65382 1.75127 -107.97331 320.90327
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175.0000 -109.27712 -107.88649 1.39063 1.74656 -108.03195 295.33365
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180.0000 -109.44042 -107.56678 1.87364 1.79037 -107.48597 356.25285
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185.0000 -109.55160 -107.78267 1.76893 1.77208 -107.71396 331.45611
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190.0000 -109.34273 -107.38414 1.95859 1.79544 -107.42278 341.58911
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195.0000 -109.17242 -107.24025 1.93218 1.81159 -107.22148 359.81458
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200.0000 -109.84521 -107.94373 1.90148 1.78319 -107.57544 344.77296
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205.0000 -109.51775 -107.65327 1.86448 1.73776 -108.14167 296.84403
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210.0000 -109.39145 -107.49003 1.90142 1.79396 -107.44124 355.36176
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215.0000 -109.63240 -108.00030 1.63209 1.78541 -107.54775 345.17509
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220.0000 -109.85773 -108.04475 1.81299 1.76441 -107.80958 327.26881
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225.0000 -109.42090 -107.46853 1.95237 1.78047 -107.60931 352.58874
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230.0000 -109.55843 -107.99793 1.56049 1.76292 -107.82815 329.43007
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235.0000 -110.14949 -107.67844 2.47105 1.77241 -107.70977 337.76864
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240.0000 -109.37351 -107.48243 1.89109 1.79272 -107.45665 359.94901
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245.0000 -109.15886 -107.19536 1.96350 1.78081 -107.60514 342.36174
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250.0000 -109.58359 -107.68177 1.90182 1.79934 -107.37417 364.04854
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MELTING PROCESS: loop number 2 T-loop= 357.00000000000000
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main_MD> interactions number 2 at Temperature= 357.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.09175 0.14959 0.13503
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force_rgl> df(natom) -0.52795 -0.44786 -0.36047
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255.0000 -109.62246 -107.99892 1.62354 1.77056 -107.73291 335.13619
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260.0000 -109.43370 -107.82955 1.60416 1.77383 -107.69218 342.88192
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265.0000 -109.39503 -107.63463 1.76039 1.78102 -107.60256 348.25369
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270.0000 -109.41414 -107.38264 2.03150 1.78405 -107.56478 352.59275
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275.0000 -109.26220 -107.31756 1.94464 1.81617 -107.16447 378.51292
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280.0000 -109.45369 -107.29924 2.15445 1.80345 -107.32297 349.28044
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285.0000 -109.74460 -107.83408 1.91052 1.80583 -107.29329 372.05294
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290.0000 -109.36425 -107.56741 1.79684 1.78284 -107.57985 355.41829
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295.0000 -109.21875 -106.88213 2.33662 1.81909 -107.12808 378.75632
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300.0000 -109.04380 -106.95508 2.08872 1.83088 -106.98113 389.68485
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305.0000 -109.67010 -107.15267 2.51744 1.83375 -106.94538 406.19455
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310.0000 -109.56975 -107.01735 2.55240 1.82831 -107.01309 399.49723
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315.0000 -109.20677 -107.19112 2.01566 1.81542 -107.17382 381.43219
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320.0000 -109.11292 -107.18023 1.93269 1.81665 -107.15846 379.78705
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325.0000 -109.55936 -107.37464 2.18472 1.81549 -107.17284 379.40943
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330.0000 -109.67728 -107.65508 2.02220 1.78596 -107.54088 349.96603
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335.0000 -109.43189 -107.55429 1.87760 1.80110 -107.35223 362.70118
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340.0000 -109.30977 -107.56829 1.74147 1.79263 -107.45779 344.57488
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345.0000 -109.71172 -108.01919 1.69253 1.76938 -107.74763 331.98151
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350.0000 -109.51627 -107.90369 1.61258 1.76145 -107.84637 325.33323
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355.0000 -109.41294 -107.68380 1.72913 1.76171 -107.84315 320.82863
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360.0000 -109.06629 -106.91391 2.15238 1.81160 -107.22137 376.49897
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365.0000 -108.96836 -106.84636 2.12200 1.82091 -107.10535 388.95659
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370.0000 -109.92253 -107.42509 2.49744 1.80348 -107.32261 360.64894
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375.0000 -109.70294 -107.72130 1.98164 1.79240 -107.46063 356.60752
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380.0000 -110.13930 -107.96663 2.17266 1.75977 -107.86735 326.41051
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385.0000 -109.54899 -107.58303 1.96596 1.77772 -107.64368 345.47974
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390.0000 -109.82255 -107.84538 1.97718 1.78192 -107.59129 346.53246
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395.0000 -109.47003 -107.55175 1.91827 1.76927 -107.74891 333.22284
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400.0000 -109.62586 -107.47491 2.15095 1.78961 -107.49545 353.41344
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405.0000 -109.23808 -107.53151 1.70657 1.77020 -107.73740 319.06660
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410.0000 -109.49963 -107.58533 1.91430 1.79062 -107.48281 353.28256
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415.0000 -109.67830 -107.78056 1.89774 1.75732 -107.89791 325.69747
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420.0000 -109.79272 -107.76773 2.02499 1.77814 -107.63843 344.71783
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425.0000 -109.23910 -106.66690 2.57220 1.82910 -107.00329 391.57868
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430.0000 -110.07256 -107.68893 2.38363 1.82015 -107.11487 386.79410
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435.0000 -109.79467 -108.05944 1.73522 1.76495 -107.80285 332.17434
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440.0000 -109.38804 -107.32715 2.06089 1.79102 -107.47791 364.19561
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445.0000 -109.74115 -107.37461 2.36654 1.80188 -107.34250 373.19611
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450.0000 -109.21379 -107.32984 1.88395 1.78758 -107.52079 356.69148
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455.0000 -109.34384 -107.01532 2.32852 1.80503 -107.30327 371.65084
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460.0000 -109.71733 -107.42431 2.29303 1.80499 -107.30381 376.67891
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465.0000 -109.28844 -107.01826 2.27018 1.80907 -107.25289 362.59552
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470.0000 -109.03806 -106.91647 2.12159 1.79149 -107.47197 350.04900
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475.0000 -109.29773 -106.91635 2.38138 1.82275 -107.08236 378.95234
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480.0000 -109.52844 -107.26878 2.25966 1.80257 -107.33396 362.05049
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485.0000 -109.80697 -107.69168 2.11530 1.79705 -107.40266 357.97237
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490.0000 -109.38215 -107.54455 1.83760 1.77986 -107.61700 343.77305
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495.0000 -109.38128 -107.11700 2.26428 1.80129 -107.34989 367.37445
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500.0000 -109.57029 -107.61842 1.95187 1.79630 -107.41211 365.88105
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MELTING PROCESS: loop number 3 T-loop= 382.00000000000000
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main_MD> interactions number 3 at Temperature= 382.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.16877 1.24204 0.22550
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force_rgl> df(natom) -0.71503 -0.55454 0.95821
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505.0000 -109.36233 -107.14559 2.21675 1.79792 -107.39192 356.91809
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510.0000 -109.35959 -106.71637 2.64322 1.81602 -107.16630 377.61555
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515.0000 -109.40768 -107.13600 2.27168 1.84095 -106.85561 384.81186
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520.0000 -109.21756 -107.00573 2.21183 1.79257 -107.45861 357.36395
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525.0000 -109.31090 -106.87650 2.43440 1.83359 -106.94733 389.28546
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530.0000 -109.24467 -106.77580 2.46888 1.84440 -106.81255 398.73007
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535.0000 -109.65153 -107.73165 1.91988 1.82492 -107.05535 388.94259
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540.0000 -109.29848 -107.10694 2.19154 1.78396 -107.56592 342.05160
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545.0000 -109.31942 -107.66574 1.65367 1.80176 -107.34403 367.38388
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550.0000 -109.24837 -107.21206 2.03631 1.79378 -107.44342 344.68359
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555.0000 -109.30113 -107.09594 2.20519 1.82392 -107.06789 385.90097
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560.0000 -109.95313 -107.96288 1.99024 1.79607 -107.41490 373.89802
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565.0000 -109.82680 -108.17717 1.64963 1.76455 -107.80775 329.39684
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570.0000 -109.45804 -107.60098 1.85706 1.75742 -107.89662 326.09070
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575.0000 -109.70755 -107.68203 2.02552 1.78486 -107.55469 352.22457
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580.0000 -109.76668 -107.42807 2.33861 1.76917 -107.75020 340.11239
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585.0000 -109.47170 -107.40970 2.06200 1.80043 -107.36064 373.35947
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590.0000 -109.64486 -107.79085 1.85401 1.78196 -107.59078 347.10457
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595.0000 -109.73111 -107.41631 2.31480 1.78388 -107.56688 349.09612
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600.0000 -109.55201 -107.38947 2.16254 1.80033 -107.36190 373.10542
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605.0000 -109.66240 -107.92344 1.73896 1.76861 -107.75716 338.57778
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610.0000 -108.96705 -107.10146 1.86559 1.78224 -107.58727 352.63198
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615.0000 -109.84030 -107.59324 2.24706 1.79807 -107.39003 365.17718
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620.0000 -109.49984 -107.85234 1.64751 1.77320 -107.69998 345.15961
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625.0000 -109.85440 -107.59024 2.26415 1.76106 -107.85129 329.81851
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630.0000 -109.40076 -107.17402 2.22674 1.80088 -107.35503 355.16578
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635.0000 -109.16435 -107.02620 2.13815 1.82387 -107.06841 379.39243
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640.0000 -109.38614 -107.44562 1.94052 1.81147 -107.22301 376.02987
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645.0000 -109.43824 -107.14400 2.29424 1.79469 -107.43216 357.85153
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650.0000 -108.95609 -106.90671 2.04938 1.80213 -107.33941 370.73850
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655.0000 -109.27827 -106.78600 2.49227 1.83528 -106.92628 407.39595
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660.0000 -109.24879 -107.30774 1.94105 1.82223 -107.08887 385.27178
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665.0000 -108.96082 -107.39330 1.56752 1.80761 -107.27115 363.32985
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670.0000 -109.06401 -107.25169 1.81232 1.81086 -107.23066 373.10401
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675.0000 -109.59673 -107.32698 2.26975 1.82539 -107.04949 387.48558
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680.0000 -109.39157 -106.88999 2.50158 1.80377 -107.31898 367.65397
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685.0000 -109.02511 -106.82299 2.20211 1.84187 -106.84406 401.03705
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690.0000 -109.31001 -107.32433 1.98568 1.82240 -107.08675 376.54657
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695.0000 -109.25536 -107.21205 2.04331 1.81626 -107.16324 382.10955
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700.0000 -109.24123 -106.90293 2.33830 1.84517 -106.80303 406.78832
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705.0000 -109.00292 -106.58433 2.41859 1.83875 -106.88295 405.25420
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710.0000 -109.51607 -107.27153 2.24454 1.84971 -106.74636 425.51878
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715.0000 -109.61124 -107.47197 2.13928 1.82236 -107.08724 412.14631
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720.0000 -109.71640 -107.46774 2.24867 1.77931 -107.62387 364.23352
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725.0000 -109.14933 -107.37669 1.77264 1.79161 -107.47047 376.94704
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730.0000 -109.12623 -107.35335 1.77287 1.78703 -107.52760 366.52532
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735.0000 -109.53920 -107.14894 2.39026 1.79359 -107.44582 370.50639
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740.0000 -109.75815 -107.67983 2.07833 1.78878 -107.50576 375.18162
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745.0000 -109.55856 -108.00799 1.55057 1.74968 -107.99313 338.20375
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750.0000 -109.77810 -107.82848 1.94962 1.77113 -107.72575 361.09009
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MELTING PROCESS: loop number 4 T-loop= 407.00000000000000
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main_MD> interactions number 4 at Temperature= 407.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.22935 -0.62091 1.97013
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force_rgl> df(natom) -2.06472 0.22460 1.44862
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755.0000 -109.85021 -107.20661 2.64360 1.79726 -107.40005 388.46987
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760.0000 -108.81124 -106.71219 2.09905 1.82762 -107.02167 411.36230
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765.0000 -109.57219 -107.10011 2.47208 1.85816 -106.64106 444.33702
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770.0000 -109.42604 -107.44932 1.97672 1.76550 -107.79591 339.29128
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775.0000 -109.36473 -107.42759 1.93714 1.79011 -107.48922 385.22583
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780.0000 -109.50732 -107.59791 1.90941 1.80046 -107.36016 383.48548
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785.0000 -109.11668 -106.86042 2.25625 1.80610 -107.28997 365.89091
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790.0000 -109.01557 -106.08388 2.93170 1.86972 -106.49702 425.16441
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795.0000 -109.05624 -106.58229 2.47395 1.86890 -106.50720 414.00680
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800.0000 -108.46895 -105.96415 2.50480 1.88526 -106.30332 440.41986
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805.0000 -108.81879 -106.83459 1.98420 1.87210 -106.46737 429.87188
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810.0000 -108.57014 -106.45060 2.11954 1.85440 -106.68792 409.55177
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815.0000 -108.72640 -106.69337 2.03303 1.84784 -106.76967 388.89907
|
|
820.0000 -108.46000 -106.36954 2.09046 1.87176 -106.47158 405.11805
|
|
825.0000 -108.37223 -105.92315 2.44908 1.89431 -106.19051 413.87213
|
|
830.0000 -108.25262 -105.98295 2.26967 1.89632 -106.16545 448.07105
|
|
835.0000 -108.82815 -106.89410 1.93405 1.86896 -106.50647 412.66267
|
|
840.0000 -109.06053 -106.90685 2.15368 1.85539 -106.67565 403.64052
|
|
845.0000 -109.54421 -107.28476 2.25945 1.82407 -107.06597 368.45313
|
|
850.0000 -109.45502 -106.93509 2.51994 1.78348 -107.57183 333.41297
|
|
855.0000 -108.92344 -106.63658 2.28686 1.84744 -106.77465 398.93583
|
|
860.0000 -108.81940 -106.56673 2.25267 1.85665 -106.65990 407.29787
|
|
865.0000 -108.76692 -105.54948 3.21744 1.90523 -106.05443 461.17657
|
|
870.0000 -109.29763 -106.78750 2.51013 1.92835 -105.76623 490.95964
|
|
875.0000 -109.38738 -107.05593 2.33145 1.83330 -106.95097 410.07785
|
|
880.0000 -109.32214 -107.05836 2.26378 1.82913 -107.00295 392.83582
|
|
885.0000 -109.49566 -106.71916 2.77651 1.86310 -106.57952 422.08374
|
|
890.0000 -109.33945 -106.98697 2.35248 1.82119 -107.10189 390.86538
|
|
895.0000 -108.92064 -106.70089 2.21975 1.83604 -106.91677 406.79322
|
|
900.0000 -109.67262 -107.14097 2.53165 1.84601 -106.79255 408.30502
|
|
905.0000 -108.79903 -106.80209 1.99694 1.84623 -106.78974 405.03329
|
|
910.0000 -109.55036 -107.15128 2.39908 1.82331 -107.07543 377.35629
|
|
915.0000 -109.71018 -107.28215 2.42803 1.82788 -107.01847 398.12408
|
|
920.0000 -108.89164 -106.38436 2.50728 1.85061 -106.73519 418.95145
|
|
925.0000 -109.42922 -106.56532 2.86390 1.87969 -106.37276 436.16960
|
|
930.0000 -109.11855 -107.05664 2.06191 1.83811 -106.89097 392.86629
|
|
935.0000 -109.18283 -106.70815 2.47469 1.82060 -107.10923 389.89129
|
|
940.0000 -109.11993 -106.95904 2.16089 1.83903 -106.87949 406.33878
|
|
945.0000 -109.43022 -107.12975 2.30047 1.83322 -106.95194 413.17059
|
|
950.0000 -109.55030 -107.59792 1.95238 1.81002 -107.24112 381.39459
|
|
955.0000 -109.05385 -106.61183 2.44203 1.82733 -107.02532 396.55643
|
|
960.0000 -109.11542 -106.74420 2.37121 1.85321 -106.70280 410.43752
|
|
965.0000 -109.19312 -106.87733 2.31579 1.84321 -106.82737 403.42549
|
|
970.0000 -109.31217 -106.83136 2.48081 1.83035 -106.98772 386.97195
|
|
975.0000 -109.20474 -106.78994 2.41479 1.85124 -106.72734 412.08150
|
|
980.0000 -108.87790 -106.71348 2.16442 1.84606 -106.79185 410.87406
|
|
985.0000 -108.99585 -106.55421 2.44164 1.87377 -106.44656 432.13244
|
|
990.0000 -108.77304 -106.95693 1.81611 1.85456 -106.68590 395.74861
|
|
995.0000 -109.38789 -106.62168 2.76621 1.85168 -106.72191 400.23694
|
|
1000.0000 -109.43230 -107.07550 2.35680 1.84249 -106.83644 398.12552
|
|
MELTING PROCESS: loop number 5 T-loop= 432.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 432.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.66718 -0.61028 -0.82764
|
|
force_rgl> df(natom) -0.54764 0.86123 -1.41868
|
|
1005.0000 -108.99623 -106.30768 2.68855 1.83801 -106.89224 392.42280
|
|
1010.0000 -108.60887 -106.26537 2.34350 1.88489 -106.30788 410.76175
|
|
1015.0000 -108.51284 -105.66798 2.84485 1.93863 -105.63821 470.82771
|
|
1020.0000 -107.74057 -104.62810 3.11247 1.97132 -105.23077 499.47508
|
|
1025.0000 -109.15923 -106.75038 2.40885 1.91333 -105.95353 434.31252
|
|
1030.0000 -109.15910 -106.54717 2.61194 1.86142 -106.60045 419.28446
|
|
1035.0000 -109.36601 -107.17368 2.19233 1.86097 -106.60602 415.22007
|
|
1040.0000 -108.97855 -106.90387 2.07468 1.83233 -106.96298 396.94482
|
|
1045.0000 -109.09205 -106.35738 2.73467 1.86966 -106.49778 413.40496
|
|
1050.0000 -108.50471 -106.30454 2.20017 1.89086 -106.23352 403.70104
|
|
1055.0000 -108.52734 -105.81318 2.71416 1.87306 -106.45543 402.87763
|
|
1060.0000 -108.42692 -106.06913 2.35779 1.88917 -106.25461 420.82483
|
|
1065.0000 -108.77327 -105.96597 2.80730 1.90903 -106.00703 437.73217
|
|
1070.0000 -108.50904 -106.34434 2.16470 1.88430 -106.31527 407.02996
|
|
1075.0000 -108.96318 -106.50237 2.46081 1.89029 -106.24058 440.25227
|
|
1080.0000 -108.86726 -105.76381 3.10346 1.88125 -106.35327 441.19302
|
|
1085.0000 -108.53951 -106.27142 2.26810 1.90575 -106.04790 446.75096
|
|
1090.0000 -108.90648 -106.19437 2.71211 1.85132 -106.72634 409.76710
|
|
1095.0000 -109.00544 -106.18711 2.81833 1.87993 -106.36981 442.85919
|
|
1100.0000 -109.01024 -106.73463 2.27561 1.85959 -106.62329 416.98952
|
|
1105.0000 -108.99385 -106.67037 2.32349 1.85497 -106.68087 408.28597
|
|
1110.0000 -108.16997 -106.20621 1.96376 1.88364 -106.32358 434.73721
|
|
1115.0000 -109.17542 -106.73211 2.44331 1.88481 -106.30896 448.75084
|
|
1120.0000 -108.69918 -106.28041 2.41876 1.84498 -106.80531 403.33690
|
|
1125.0000 -108.60642 -106.14707 2.45934 1.87088 -106.48253 415.65606
|
|
1130.0000 -108.48566 -105.96522 2.52043 1.89797 -106.14489 437.17718
|
|
1135.0000 -109.17397 -106.74195 2.43203 1.88617 -106.29202 421.86867
|
|
1140.0000 -108.85162 -106.08272 2.76890 1.86198 -106.59343 418.88527
|
|
1145.0000 -108.90829 -106.01728 2.89101 1.89288 -106.20836 435.07342
|
|
1150.0000 -108.43176 -106.18225 2.24951 1.90788 -106.02145 414.28128
|
|
1155.0000 -109.04368 -106.53623 2.50746 1.88513 -106.30490 411.61838
|
|
1160.0000 -108.33686 -106.18583 2.15103 1.87611 -106.41740 437.57596
|
|
1165.0000 -108.76868 -106.15138 2.61730 1.89040 -106.23928 432.96484
|
|
1170.0000 -108.45794 -105.61777 2.84017 1.91548 -105.92673 465.41268
|
|
1175.0000 -109.50297 -106.62948 2.87349 1.92090 -105.85910 484.73458
|
|
1180.0000 -108.91940 -106.45173 2.46767 1.84588 -106.79415 420.51990
|
|
1185.0000 -109.01449 -106.78138 2.23312 1.86015 -106.61630 407.70497
|
|
1190.0000 -108.95328 -106.99344 1.95984 1.83059 -106.98467 400.16714
|
|
1195.0000 -108.76698 -106.25635 2.51063 1.86269 -106.58460 423.50571
|
|
1200.0000 -108.78919 -106.39345 2.39573 1.90261 -106.08704 457.93988
|
|
1205.0000 -109.05024 -106.50911 2.54113 1.89288 -106.20840 439.77725
|
|
1210.0000 -109.41974 -105.90804 3.51170 1.91187 -105.97168 474.00720
|
|
1215.0000 -108.95689 -105.83242 3.12447 1.94167 -105.60030 506.37335
|
|
1220.0000 -108.67284 -106.20057 2.47227 1.92197 -105.84575 476.50280
|
|
1225.0000 -109.39753 -107.21889 2.17865 1.85259 -106.71055 377.58828
|
|
1230.0000 -108.57502 -105.86380 2.71122 1.88261 -106.33638 439.32825
|
|
1235.0000 -108.50878 -105.53038 2.97840 1.92953 -105.75155 472.39491
|
|
1240.0000 -109.09693 -106.54364 2.55329 1.90707 -106.03147 451.42632
|
|
1245.0000 -108.64219 -106.32088 2.32130 1.84688 -106.78167 394.15781
|
|
1250.0000 -109.15801 -106.22536 2.93266 1.91475 -105.93581 456.67675
|
|
MELTING PROCESS: loop number 6 T-loop= 457.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 457.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.23591 1.15354 0.73898
|
|
force_rgl> df(natom) -0.02447 0.42784 1.07402
|
|
1255.0000 -108.94583 -107.05491 1.89092 1.88059 -106.36149 423.19525
|
|
1260.0000 -109.13116 -106.77323 2.35792 1.82493 -107.05529 383.40556
|
|
1265.0000 -108.49876 -105.74067 2.75809 1.88691 -106.28273 435.81923
|
|
1270.0000 -108.19894 -105.55507 2.64386 1.93956 -105.62653 483.61856
|
|
1275.0000 -108.27775 -105.57331 2.70444 1.95012 -105.49493 480.18290
|
|
1280.0000 -108.78160 -105.58314 3.19846 1.92146 -105.85210 476.02047
|
|
1285.0000 -108.03796 -104.81253 3.22543 1.96373 -105.32539 503.05507
|
|
1290.0000 -107.87592 -104.96230 2.91362 1.99714 -104.90895 535.89696
|
|
1295.0000 -108.04018 -105.14622 2.89396 1.96915 -105.25775 519.50121
|
|
1300.0000 -108.43546 -105.59695 2.83850 1.97140 -105.22974 505.27377
|
|
1305.0000 -108.44048 -105.69541 2.74507 1.92499 -105.80816 476.67929
|
|
1310.0000 -109.18507 -106.40618 2.77889 1.89811 -106.14322 452.95758
|
|
1315.0000 -108.62412 -105.92356 2.70056 1.90249 -106.08853 446.15436
|
|
1320.0000 -108.55057 -105.59293 2.95764 1.94342 -105.57851 502.96823
|
|
1325.0000 -108.62656 -105.38850 3.23807 1.96926 -105.25644 509.71454
|
|
1330.0000 -108.93920 -106.10269 2.83651 1.91967 -105.87450 467.29660
|
|
1335.0000 -108.39051 -105.89816 2.49235 1.91737 -105.90309 469.74629
|
|
1340.0000 -108.33354 -105.65834 2.67519 1.94704 -105.53331 445.47361
|
|
1345.0000 -108.22525 -105.62736 2.59789 1.92982 -105.74797 456.44990
|
|
1350.0000 -107.97392 -105.57561 2.39831 1.94512 -105.55725 499.72678
|
|
1355.0000 -108.39086 -105.35214 3.03872 1.97545 -105.17924 521.78255
|
|
1360.0000 -108.85429 -106.07944 2.77485 1.96363 -105.32657 503.52296
|
|
1365.0000 -109.08945 -106.89699 2.19246 1.88844 -106.26376 429.90763
|
|
1370.0000 -109.08451 -106.40146 2.68306 1.84630 -106.78896 395.39338
|
|
1375.0000 -109.03155 -106.52692 2.50464 1.88426 -106.31576 432.92508
|
|
1380.0000 -108.80583 -106.28437 2.52145 1.86418 -106.56609 420.26265
|
|
1385.0000 -109.12823 -106.94133 2.18690 1.88198 -106.34426 431.57298
|
|
1390.0000 -108.72611 -106.53882 2.18729 1.84002 -106.86719 397.64087
|
|
1395.0000 -108.65591 -106.25774 2.39817 1.88142 -106.35113 447.79375
|
|
1400.0000 -109.31831 -106.88294 2.43537 1.88235 -106.33963 439.07077
|
|
1405.0000 -108.83134 -106.17868 2.65265 1.85771 -106.64669 424.69573
|
|
1410.0000 -108.92336 -106.57575 2.34761 1.83938 -106.87519 397.55554
|
|
1415.0000 -109.24677 -106.30892 2.93785 1.85781 -106.64543 425.35806
|
|
1420.0000 -108.57742 -106.54731 2.03011 1.87348 -106.45019 440.39049
|
|
1425.0000 -108.50940 -106.18337 2.32602 1.91832 -105.89127 478.54396
|
|
1430.0000 -108.15218 -105.98698 2.16520 1.91464 -105.93711 463.75954
|
|
1435.0000 -108.60009 -105.93002 2.67007 1.89626 -106.16617 439.99495
|
|
1440.0000 -108.94176 -106.57370 2.36806 1.87588 -106.42025 439.47701
|
|
1445.0000 -108.58293 -106.59218 1.99075 1.85660 -106.66057 403.64937
|
|
1450.0000 -108.87027 -106.31917 2.55110 1.88641 -106.28898 449.02751
|
|
1455.0000 -108.54261 -106.01461 2.52800 1.87567 -106.42287 432.52426
|
|
1460.0000 -108.82465 -106.59592 2.22873 1.88813 -106.26757 429.67669
|
|
1465.0000 -108.71215 -105.98771 2.72443 1.88814 -106.26737 437.20328
|
|
1470.0000 -108.18857 -105.54365 2.64492 1.93518 -105.68115 479.57990
|
|
1475.0000 -108.14836 -105.19971 2.94865 1.95503 -105.43380 503.31386
|
|
1480.0000 -107.76963 -104.93341 2.83621 1.97152 -105.22818 521.94745
|
|
1485.0000 -108.15951 -104.98060 3.17890 1.99733 -104.90653 537.02416
|
|
1490.0000 -108.84104 -106.35886 2.48217 1.95868 -105.38833 481.65753
|
|
1495.0000 -109.03732 -106.12245 2.91487 1.88269 -106.33533 417.72148
|
|
1500.0000 -108.11921 -105.49446 2.62475 1.93974 -105.62428 502.69939
|
|
MELTING PROCESS: loop number 7 T-loop= 482.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 482.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.76884 0.49517 -2.69596
|
|
force_rgl> df(natom) -1.50378 -1.01770 -0.70383
|
|
1505.0000 -107.99595 -105.58817 2.40778 1.92129 -105.85430 449.10829
|
|
1510.0000 -108.31802 -105.13607 3.18195 1.95910 -105.38305 493.70949
|
|
1515.0000 -107.54915 -104.53631 3.01284 2.01160 -104.72866 549.55340
|
|
1520.0000 -108.24292 -105.69017 2.55275 1.98881 -105.01278 517.29022
|
|
1525.0000 -108.42115 -105.71694 2.70421 1.93625 -105.66781 482.59680
|
|
1530.0000 -108.38598 -106.39464 1.99134 1.89039 -106.23942 440.93070
|
|
1535.0000 -108.43829 -105.87801 2.56028 1.93076 -105.73626 486.20732
|
|
1540.0000 -108.03490 -105.23652 2.79838 1.94136 -105.60409 479.56773
|
|
1545.0000 -108.60253 -105.53326 3.06927 1.98388 -105.07424 521.86775
|
|
1550.0000 -108.96727 -105.57748 3.38979 1.95680 -105.41175 490.61167
|
|
1555.0000 -107.95628 -105.51448 2.44180 1.96352 -105.32799 503.22639
|
|
1560.0000 -108.53378 -105.76062 2.77316 1.92770 -105.77435 469.70680
|
|
1565.0000 -107.97878 -104.73347 3.24531 1.96033 -105.36776 512.96056
|
|
1570.0000 -108.08613 -105.32115 2.76498 1.99920 -104.88327 526.96217
|
|
1575.0000 -107.98704 -105.22857 2.75847 1.97058 -105.24000 507.79397
|
|
1580.0000 -109.03934 -106.09733 2.94201 1.93943 -105.62817 501.02925
|
|
1585.0000 -108.93077 -106.43605 2.49472 1.89442 -106.18912 452.13186
|
|
1590.0000 -108.37407 -105.73108 2.64299 1.90510 -106.05606 458.45493
|
|
1595.0000 -109.01457 -106.18493 2.82965 1.94471 -105.56232 491.92281
|
|
1600.0000 -108.42833 -105.54195 2.88638 1.92618 -105.79336 487.30230
|
|
1605.0000 -108.06105 -105.62189 2.43916 1.93573 -105.67428 502.05239
|
|
1610.0000 -108.16909 -105.63289 2.53620 1.95969 -105.37572 511.64209
|
|
1615.0000 -107.65666 -104.76419 2.89247 1.99506 -104.93479 525.31710
|
|
1620.0000 -107.71498 -104.41743 3.29755 2.02397 -104.57454 561.21070
|
|
1625.0000 -107.85201 -105.56785 2.28416 1.97481 -105.18727 487.56370
|
|
1630.0000 -107.61922 -104.96568 2.65354 1.96692 -105.28559 482.22239
|
|
1635.0000 -108.04537 -105.06310 2.98226 2.00090 -104.86201 539.64020
|
|
1640.0000 -107.76913 -104.99649 2.77264 1.98612 -105.04633 536.89459
|
|
1645.0000 -107.97883 -104.64130 3.33754 2.02439 -104.56930 552.79203
|
|
1650.0000 -108.74892 -105.76655 2.98237 1.94763 -105.52596 500.68263
|
|
1655.0000 -108.02761 -105.35922 2.66838 1.92912 -105.75670 474.78209
|
|
1660.0000 -108.10703 -105.26940 2.83762 1.96192 -105.34787 502.74027
|
|
1665.0000 -108.00827 -105.13450 2.87377 1.96755 -105.27768 513.58927
|
|
1670.0000 -108.49460 -105.09666 3.39794 1.98386 -105.07449 517.22822
|
|
1675.0000 -108.25332 -105.19123 3.06209 1.95762 -105.40145 489.21034
|
|
1680.0000 -108.41500 -105.58652 2.82848 1.93094 -105.73402 464.28599
|
|
1685.0000 -108.60862 -106.13154 2.47708 1.90347 -106.07640 446.24688
|
|
1690.0000 -108.44144 -105.51783 2.92360 1.92796 -105.77116 462.26116
|
|
1695.0000 -109.04123 -106.54874 2.49249 1.89912 -106.13056 440.58023
|
|
1700.0000 -108.78626 -106.15199 2.63427 1.88756 -106.27471 423.13949
|
|
1705.0000 -108.04445 -105.08082 2.96363 1.94649 -105.54024 472.78839
|
|
1710.0000 -108.50201 -105.95574 2.54627 1.98897 -105.01069 499.55023
|
|
1715.0000 -108.37983 -105.65980 2.72003 1.97673 -105.16336 491.69830
|
|
1720.0000 -108.51782 -105.65302 2.86480 1.93761 -105.65081 472.19114
|
|
1725.0000 -108.09266 -105.41571 2.67695 1.95359 -105.45171 495.41123
|
|
1730.0000 -108.24612 -105.17852 3.06760 1.97085 -105.23654 489.37654
|
|
1735.0000 -108.88900 -106.43706 2.45194 1.94210 -105.59496 474.38334
|
|
1740.0000 -108.30818 -105.53941 2.76877 1.91063 -105.98711 444.38929
|
|
1745.0000 -108.48246 -105.84228 2.64019 1.96148 -105.35342 527.29803
|
|
1750.0000 -108.06462 -105.12489 2.93973 1.94678 -105.53659 501.19066
|
|
MELTING PROCESS: loop number 8 T-loop= 507.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 507.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.98780 4.91472 1.92763
|
|
force_rgl> df(natom) 0.20630 -0.56763 0.67823
|
|
1755.0000 -108.50007 -105.55374 2.94633 1.94123 -105.60578 497.08268
|
|
1760.0000 -108.39285 -105.18962 3.20323 1.96539 -105.30469 516.09223
|
|
1765.0000 -108.30455 -105.67110 2.63345 1.95909 -105.38314 520.09148
|
|
1770.0000 -108.78410 -106.43765 2.34645 1.92110 -105.85665 463.53700
|
|
1775.0000 -108.79706 -106.49952 2.29754 1.88199 -106.34405 429.44408
|
|
1780.0000 -108.75775 -105.81951 2.93824 1.90904 -106.00694 458.81329
|
|
1785.0000 -108.81818 -105.49298 3.32520 1.92591 -105.79664 476.98710
|
|
1790.0000 -108.17014 -105.34178 2.82835 1.93888 -105.63510 480.55844
|
|
1795.0000 -108.24671 -105.21821 3.02850 1.97065 -105.23905 535.00594
|
|
1800.0000 -108.49547 -105.36205 3.13342 1.99603 -104.92277 560.94307
|
|
1805.0000 -108.87058 -106.63576 2.23482 1.91578 -105.92289 471.79702
|
|
1810.0000 -109.08071 -106.72747 2.35324 1.83884 -106.88190 391.53627
|
|
1815.0000 -108.83429 -106.75703 2.07726 1.87893 -106.38226 446.04080
|
|
1820.0000 -108.43344 -105.84940 2.58404 1.90943 -106.00205 457.52830
|
|
1825.0000 -108.24591 -105.49704 2.74888 1.95090 -105.48526 481.17111
|
|
1830.0000 -107.82466 -105.21073 2.61393 1.97547 -105.17900 504.83555
|
|
1835.0000 -107.36134 -105.20722 2.15412 1.97727 -105.15657 499.87492
|
|
1840.0000 -107.00385 -104.81146 2.19240 1.98751 -105.02895 517.98153
|
|
1845.0000 -107.48590 -103.99561 3.49029 2.01864 -104.64093 521.69909
|
|
1850.0000 -107.63643 -104.56812 3.06831 2.05207 -104.22426 591.16994
|
|
1855.0000 -107.40832 -104.54377 2.86455 2.02120 -104.60909 572.61418
|
|
1860.0000 -108.23792 -104.72133 3.51659 2.02008 -104.62301 549.23677
|
|
1865.0000 -107.72712 -104.46026 3.26686 2.01430 -104.69502 519.46587
|
|
1870.0000 -108.42395 -105.25439 3.16957 2.01882 -104.63877 578.91639
|
|
1875.0000 -107.59987 -105.07346 2.52641 1.98123 -105.10723 506.67384
|
|
1880.0000 -108.30367 -105.41822 2.88546 1.96600 -105.29707 504.92801
|
|
1885.0000 -108.37896 -105.29803 3.08094 1.96886 -105.26137 495.96378
|
|
1890.0000 -108.47632 -105.58581 2.89051 1.93866 -105.63778 492.14658
|
|
1895.0000 -109.01786 -106.63744 2.38042 1.90613 -106.04327 454.51519
|
|
1900.0000 -108.73595 -106.47077 2.26518 1.84688 -106.78161 437.35896
|
|
1905.0000 -109.24725 -106.60538 2.64187 1.86595 -106.54405 445.80604
|
|
1910.0000 -109.55399 -106.49373 3.06026 1.89520 -106.17947 495.80523
|
|
1915.0000 -109.61962 -107.02670 2.59292 1.84461 -106.80990 429.83942
|
|
1920.0000 -109.23032 -106.22285 3.00747 1.87645 -106.41317 456.70544
|
|
1925.0000 -108.90874 -106.44482 2.46392 1.85533 -106.67641 425.50212
|
|
1930.0000 -108.66328 -105.40715 3.25613 1.89932 -106.12807 472.06084
|
|
1935.0000 -107.48260 -104.27368 3.20892 1.95951 -105.37796 496.87676
|
|
1940.0000 -107.06967 -104.57695 2.49271 2.00544 -104.80548 536.58155
|
|
1945.0000 -108.27758 -105.85252 2.42506 1.94927 -105.50560 495.68097
|
|
1950.0000 -108.77684 -106.09544 2.68140 1.91792 -105.89629 467.47844
|
|
1955.0000 -108.03375 -106.02234 2.01141 1.90589 -106.04618 422.61954
|
|
1960.0000 -107.88740 -105.19209 2.69531 1.93864 -105.63804 468.33486
|
|
1965.0000 -107.78956 -105.12761 2.66195 2.01209 -104.72256 545.16402
|
|
1970.0000 -107.84584 -104.90476 2.94109 1.98173 -105.10097 516.02641
|
|
1975.0000 -107.78911 -105.08483 2.70428 1.99890 -104.88704 524.57747
|
|
1980.0000 -108.25780 -105.31250 2.94531 1.99542 -104.93040 535.83735
|
|
1985.0000 -107.77713 -104.62092 3.15621 1.98991 -104.99905 526.85616
|
|
1990.0000 -107.54394 -104.64715 2.89679 2.01289 -104.71262 535.07594
|
|
1995.0000 -107.58850 -105.02714 2.56136 1.99229 -104.96943 499.07766
|
|
2000.0000 -107.24057 -104.36463 2.87593 2.00199 -104.84852 529.00010
|
|
MELTING PROCESS: loop number 9 T-loop= 532.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 532.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.12764 1.51690 -1.21019
|
|
force_rgl> df(natom) -0.08951 5.22481 -1.07773
|
|
2005.0000 -106.91158 -103.49354 3.41803 2.09839 -103.64698 615.08498
|
|
2010.0000 -107.83463 -104.39696 3.43768 2.03747 -104.40632 543.10925
|
|
2015.0000 -108.04518 -104.85634 3.18884 2.00605 -104.79783 556.56248
|
|
2020.0000 -108.46716 -105.04179 3.42537 2.01647 -104.66799 556.25672
|
|
2025.0000 -108.80238 -105.42758 3.37480 1.96377 -105.32483 527.84185
|
|
2030.0000 -108.29493 -104.95520 3.33972 1.99311 -104.95914 557.58945
|
|
2035.0000 -107.97614 -104.68153 3.29461 1.99397 -104.94841 536.87092
|
|
2040.0000 -108.10670 -104.93088 3.17582 1.99624 -104.92017 533.36621
|
|
2045.0000 -108.16597 -105.68572 2.48025 1.96195 -105.34746 502.28573
|
|
2050.0000 -108.01580 -105.21912 2.79669 1.97203 -105.22183 516.39819
|
|
2055.0000 -107.57832 -104.34247 3.23585 2.02890 -104.51314 570.84317
|
|
2060.0000 -107.94231 -105.05857 2.88374 2.02224 -104.59609 555.97738
|
|
2065.0000 -107.81035 -104.80522 3.00513 1.98655 -105.04094 516.90407
|
|
2070.0000 -108.02599 -105.16560 2.86040 1.97203 -105.22182 523.25230
|
|
2075.0000 -107.93123 -104.82280 3.10842 1.99431 -104.94416 533.38707
|
|
2080.0000 -108.20619 -105.27099 2.93520 1.98430 -105.06900 503.95870
|
|
2085.0000 -108.07808 -105.49591 2.58218 1.97514 -105.18309 492.34397
|
|
2090.0000 -107.71327 -105.39798 2.31529 1.96097 -105.35970 481.59002
|
|
2095.0000 -107.81603 -104.62662 3.18942 1.99688 -104.91218 519.78037
|
|
2100.0000 -107.32137 -104.11795 3.20342 2.03290 -104.46324 547.38727
|
|
2105.0000 -108.34525 -104.36469 3.98056 2.04011 -104.37337 576.30081
|
|
2110.0000 -108.62120 -105.89762 2.72358 2.01304 -104.71079 568.45549
|
|
2115.0000 -109.12668 -105.57853 3.54815 1.93813 -105.64435 507.34296
|
|
2120.0000 -108.59666 -106.04153 2.55513 1.90486 -106.05904 464.90127
|
|
2125.0000 -108.37971 -105.59269 2.78702 1.97412 -105.19580 518.40138
|
|
2130.0000 -107.72203 -105.27401 2.44802 1.96028 -105.36831 490.46834
|
|
2135.0000 -107.70506 -104.93027 2.77479 1.98632 -105.04384 534.84457
|
|
2140.0000 -107.10127 -104.57201 2.52926 2.01516 -104.68430 533.09902
|
|
2145.0000 -108.54535 -104.99786 3.54749 2.01414 -104.69705 529.08226
|
|
2150.0000 -107.48374 -104.95742 2.52632 1.95517 -105.43195 490.35424
|
|
2155.0000 -107.82552 -104.70607 3.11944 2.02718 -104.53449 551.68025
|
|
2160.0000 -107.84115 -104.69006 3.15109 2.03523 -104.43425 547.99496
|
|
2165.0000 -107.65823 -104.46728 3.19095 2.02984 -104.50140 547.87673
|
|
2170.0000 -107.57692 -104.66871 2.90821 2.02469 -104.56555 536.95607
|
|
2175.0000 -107.21466 -104.15844 3.05622 2.03850 -104.39345 560.02116
|
|
2180.0000 -108.32552 -105.18069 3.14484 2.02097 -104.61195 548.33076
|
|
2185.0000 -107.89475 -104.88647 3.00828 1.99060 -104.99047 507.74942
|
|
2190.0000 -107.84519 -105.04451 2.80068 2.01235 -104.71934 557.99936
|
|
2195.0000 -107.68385 -104.86613 2.81772 1.98380 -105.07524 526.12842
|
|
2200.0000 -108.17872 -105.24576 2.93297 2.00243 -104.84301 537.63676
|
|
2205.0000 -108.25844 -105.35988 2.89856 1.94395 -105.57180 487.89488
|
|
2210.0000 -108.38197 -106.14873 2.23324 1.94130 -105.60491 494.52605
|
|
2215.0000 -108.17489 -105.56705 2.60784 1.92700 -105.78310 480.83872
|
|
2220.0000 -108.30510 -105.38658 2.91852 1.96723 -105.28166 525.49232
|
|
2225.0000 -107.68365 -104.56061 3.12305 2.01437 -104.69418 545.32955
|
|
2230.0000 -107.58662 -104.62554 2.96108 2.04723 -104.28465 567.31767
|
|
2235.0000 -108.07292 -105.13019 2.94273 1.99653 -104.91658 538.23856
|
|
2240.0000 -108.15086 -105.82041 2.33045 1.97072 -105.23815 484.79993
|
|
2245.0000 -108.39633 -105.20642 3.18991 1.94558 -105.55153 484.17006
|
|
2250.0000 -107.98561 -104.66527 3.32034 1.96234 -105.34265 492.87525
|
|
MELTING PROCESS: loop number 10 T-loop= 557.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 557.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.43861 -0.99737 1.72406
|
|
force_rgl> df(natom) 0.21641 0.47021 0.28997
|
|
2255.0000 -107.99335 -104.57786 3.41549 2.01482 -104.68857 549.69360
|
|
2260.0000 -108.41005 -104.90260 3.50745 2.00605 -104.79792 551.99033
|
|
2265.0000 -107.62449 -104.83378 2.79071 1.96432 -105.31797 465.36714
|
|
2270.0000 -107.71116 -103.58950 4.12166 2.05915 -104.13604 593.64153
|
|
2275.0000 -108.15783 -104.69888 3.45895 2.05572 -104.17878 592.56514
|
|
2280.0000 -108.20382 -105.20220 3.00162 1.97155 -105.22791 521.29217
|
|
2285.0000 -108.12116 -104.78772 3.33344 1.99071 -104.98911 542.97537
|
|
2290.0000 -107.49964 -104.17615 3.32349 2.01483 -104.68841 565.09685
|
|
2295.0000 -107.77969 -105.04061 2.73909 2.05407 -104.19940 544.37171
|
|
2300.0000 -107.31976 -104.36497 2.95478 2.01397 -104.69919 517.23212
|
|
2305.0000 -107.31278 -104.10540 3.20739 2.02768 -104.52828 549.89722
|
|
2310.0000 -106.97886 -103.98433 2.99453 2.04710 -104.28627 572.51691
|
|
2315.0000 -108.07065 -104.82657 3.24408 2.01940 -104.63150 574.52743
|
|
2320.0000 -107.96398 -105.11371 2.85026 2.00110 -104.85963 521.99183
|
|
2325.0000 -108.18791 -105.81589 2.37202 1.96868 -105.26367 506.51721
|
|
2330.0000 -107.51476 -104.53847 2.97629 2.01527 -104.68300 556.86148
|
|
2335.0000 -108.01306 -105.17683 2.83623 2.02778 -104.52708 553.72567
|
|
2340.0000 -108.56906 -105.12117 3.44789 2.00769 -104.77739 569.43793
|
|
2345.0000 -107.46006 -104.74504 2.71502 1.99768 -104.90214 526.50456
|
|
2350.0000 -107.06721 -103.98381 3.08340 2.01509 -104.68515 552.87306
|
|
2355.0000 -107.86512 -104.36678 3.49834 2.05016 -104.24817 596.01114
|
|
2360.0000 -107.38293 -104.18850 3.19442 2.02056 -104.61706 564.36437
|
|
2365.0000 -107.14159 -103.70633 3.43526 2.07080 -103.99091 597.24351
|
|
2370.0000 -106.94329 -103.71570 3.22759 2.08610 -103.80024 570.35320
|
|
2375.0000 -106.90564 -103.64825 3.25739 2.09026 -103.74831 530.41442
|
|
2380.0000 -108.10822 -104.97476 3.13346 2.05982 -104.12769 566.15356
|
|
2385.0000 -108.31265 -105.60306 2.70959 1.97272 -105.21324 476.81967
|
|
2390.0000 -107.29687 -103.74691 3.54996 1.99668 -104.91463 532.08381
|
|
2395.0000 -107.61290 -104.87347 2.73943 2.01824 -104.64594 534.36418
|
|
2400.0000 -107.78955 -105.38958 2.39997 1.96447 -105.31609 504.63371
|
|
2405.0000 -108.00170 -105.23378 2.76792 1.96990 -105.24845 516.13758
|
|
2410.0000 -108.69530 -105.06292 3.63238 1.97696 -105.16046 553.93707
|
|
2415.0000 -108.14787 -104.78640 3.36147 1.99218 -104.97079 557.05473
|
|
2420.0000 -107.70519 -104.56105 3.14414 2.01022 -104.74595 520.46626
|
|
2425.0000 -107.01967 -103.97590 3.04377 2.10874 -103.51806 607.18321
|
|
2430.0000 -108.21428 -104.96894 3.24534 2.02597 -104.54957 541.66399
|
|
2435.0000 -107.82507 -104.41583 3.40924 1.96786 -105.27387 512.77540
|
|
2440.0000 -107.46676 -104.51078 2.95598 2.02369 -104.57804 552.51662
|
|
2445.0000 -108.05154 -104.68877 3.36277 2.01661 -104.66632 568.83987
|
|
2450.0000 -107.74438 -105.15193 2.59245 1.98754 -105.02860 484.51696
|
|
2455.0000 -106.64486 -103.61035 3.03451 2.02159 -104.60419 505.06462
|
|
2460.0000 -107.54259 -105.06258 2.48001 2.04971 -104.25375 566.05441
|
|
2465.0000 -107.97168 -104.45320 3.51848 2.04283 -104.33946 567.78745
|
|
2470.0000 -107.09621 -104.18366 2.91256 2.02078 -104.61432 552.25834
|
|
2475.0000 -108.05120 -104.64777 3.40343 2.06310 -104.08687 590.62444
|
|
2480.0000 -107.90247 -105.27986 2.62262 1.99502 -104.93538 525.73872
|
|
2485.0000 -107.47443 -104.11484 3.35959 2.01830 -104.64526 549.81062
|
|
2490.0000 -107.82651 -104.00126 3.82525 2.07486 -103.94030 584.28551
|
|
2495.0000 -108.32556 -105.33120 2.99436 2.00099 -104.86089 525.11126
|
|
2500.0000 -107.78637 -105.45677 2.32959 1.98276 -105.08814 506.17505
|
|
MELTING PROCESS: loop number 11 T-loop= 582.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 582.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.17036 1.71261 3.00856
|
|
force_rgl> df(natom) -0.24126 0.85369 1.41440
|
|
2505.0000 -107.81742 -104.33306 3.48436 1.99634 -104.91884 523.99421
|
|
2510.0000 -107.93265 -104.38460 3.54805 2.07126 -103.98514 578.77501
|
|
2515.0000 -107.24833 -103.87175 3.37658 2.03139 -104.48202 547.53724
|
|
2520.0000 -107.29582 -104.30091 2.99491 2.06721 -104.03559 597.73527
|
|
2525.0000 -107.98608 -104.63299 3.35309 2.05081 -104.24008 556.20475
|
|
2530.0000 -108.34203 -105.61547 2.72656 2.00570 -104.80219 546.69267
|
|
2535.0000 -108.42534 -104.70696 3.71838 1.95574 -105.42489 499.21229
|
|
2540.0000 -107.29550 -103.28348 4.01201 2.06197 -104.10095 601.97153
|
|
2545.0000 -107.26069 -103.98669 3.27401 2.07795 -103.90175 601.63663
|
|
2550.0000 -107.24443 -104.27324 2.97119 2.04730 -104.28378 571.26712
|
|
2555.0000 -107.95517 -103.94101 4.01416 2.10072 -103.61794 621.20466
|
|
2560.0000 -107.41628 -103.78097 3.63531 2.07248 -103.96990 610.53774
|
|
2565.0000 -107.19536 -104.36172 2.83364 2.05917 -104.13584 582.26950
|
|
2570.0000 -107.53674 -104.73242 2.80431 2.01497 -104.68672 543.35763
|
|
2575.0000 -108.09605 -104.38759 3.70846 2.01023 -104.74580 540.87487
|
|
2580.0000 -108.14486 -104.89052 3.25434 2.03413 -104.44789 568.98236
|
|
2585.0000 -108.61486 -105.08208 3.53278 1.97961 -105.12742 524.07780
|
|
2590.0000 -108.82066 -105.72956 3.09110 1.94139 -105.60380 543.81961
|
|
2595.0000 -107.10937 -103.75413 3.35524 2.00690 -104.78729 562.62764
|
|
2600.0000 -107.05888 -103.46531 3.59357 2.11274 -103.46815 603.65206
|
|
2605.0000 -107.78265 -104.77212 3.01052 2.07260 -103.96850 592.73770
|
|
2610.0000 -107.35390 -103.71122 3.64268 2.04169 -104.35374 591.33093
|
|
2615.0000 -107.80552 -104.16627 3.63925 2.04112 -104.36073 568.75118
|
|
2620.0000 -107.23681 -103.76740 3.46941 2.09419 -103.69938 620.66516
|
|
2625.0000 -107.60389 -103.98483 3.61906 2.07759 -103.90627 602.95152
|
|
2630.0000 -107.92894 -104.57591 3.35303 2.08631 -103.79753 610.73593
|
|
2635.0000 -107.05244 -103.65052 3.40192 2.06147 -104.10710 579.35675
|
|
2640.0000 -107.05911 -103.99521 3.06390 2.09951 -103.63304 597.62932
|
|
2645.0000 -106.75294 -103.18320 3.56973 2.09342 -103.70899 585.29953
|
|
2650.0000 -106.33220 -102.52036 3.81184 2.13763 -103.15789 634.71729
|
|
2655.0000 -106.78191 -102.76984 4.01208 2.17742 -102.66205 693.58722
|
|
2660.0000 -107.18433 -103.77091 3.41342 2.16250 -102.84793 672.78683
|
|
2665.0000 -107.77400 -105.18856 2.58544 2.06657 -104.04356 619.03598
|
|
2670.0000 -107.93379 -104.05736 3.87644 2.02034 -104.61976 568.93736
|
|
2675.0000 -107.61798 -104.71694 2.90104 2.03865 -104.39159 574.14554
|
|
2680.0000 -107.54962 -103.92490 3.62473 2.04005 -104.37418 574.38339
|
|
2685.0000 -107.40213 -104.32568 3.07646 2.04948 -104.25660 575.58993
|
|
2690.0000 -108.25098 -105.71570 2.53528 1.96770 -105.27585 497.88929
|
|
2695.0000 -107.93274 -104.82598 3.10676 2.02588 -104.55079 564.84616
|
|
2700.0000 -108.39553 -105.13025 3.26528 1.97058 -105.23995 529.02384
|
|
2705.0000 -108.78083 -105.43621 3.34462 1.97065 -105.23911 524.78065
|
|
2710.0000 -107.82464 -104.28511 3.53953 2.00658 -104.79125 545.92812
|
|
2715.0000 -107.51357 -104.04765 3.46593 2.06341 -104.08304 608.97187
|
|
2720.0000 -107.88833 -104.92007 2.96826 2.04020 -104.37222 576.66168
|
|
2725.0000 -108.37888 -105.63996 2.73892 1.96118 -105.35707 514.34127
|
|
2730.0000 -107.76552 -104.45653 3.30899 1.98536 -105.05577 512.64036
|
|
2735.0000 -107.92028 -104.22000 3.70028 2.07283 -103.96559 581.89287
|
|
2740.0000 -107.76855 -103.45954 4.30901 2.08852 -103.77000 596.43843
|
|
2745.0000 -107.59854 -104.07277 3.52577 2.08660 -103.79398 620.01450
|
|
2750.0000 -107.58071 -104.02600 3.55471 2.03311 -104.46058 564.41689
|
|
MELTING PROCESS: loop number 12 T-loop= 607.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 607.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.42116 1.72433 -0.13625
|
|
force_rgl> df(natom) -1.81997 1.31647 0.89754
|
|
2755.0000 -107.72628 -104.28746 3.43882 2.10592 -103.55320 593.99502
|
|
2760.0000 -107.43605 -104.19739 3.23866 2.05008 -104.24907 565.47655
|
|
2765.0000 -106.00228 -102.78751 3.21476 2.10828 -103.52380 611.14851
|
|
2770.0000 -106.66196 -102.65269 4.00927 2.17209 -102.72847 668.72902
|
|
2775.0000 -107.19754 -103.72972 3.46782 2.14314 -103.08926 623.60220
|
|
2780.0000 -106.18064 -102.75967 3.42097 2.16791 -102.78062 646.37484
|
|
2785.0000 -107.90956 -104.06800 3.84157 2.11063 -103.49442 620.49234
|
|
2790.0000 -107.24185 -103.87831 3.36354 2.10099 -103.61467 602.56784
|
|
2795.0000 -107.28950 -103.35213 3.93737 2.08046 -103.87042 598.16671
|
|
2800.0000 -108.10255 -104.99045 3.11210 2.09878 -103.64217 603.60316
|
|
2805.0000 -107.53931 -104.69950 2.83980 2.01469 -104.69020 516.31313
|
|
2810.0000 -107.78816 -103.65478 4.13338 2.03205 -104.47386 561.96835
|
|
2815.0000 -107.36930 -104.35249 3.01681 2.08785 -103.77835 591.77473
|
|
2820.0000 -107.78713 -104.28490 3.50224 2.03696 -104.41266 552.53170
|
|
2825.0000 -107.14075 -104.31720 2.82355 2.03791 -104.40076 570.10399
|
|
2830.0000 -107.37228 -104.19469 3.17759 2.07028 -103.99730 599.25606
|
|
2835.0000 -107.79379 -104.52328 3.27051 2.04421 -104.32232 593.36724
|
|
2840.0000 -107.75112 -104.18043 3.57069 2.01148 -104.73025 535.36708
|
|
2845.0000 -106.79424 -103.23937 3.55486 2.09655 -103.66990 608.68237
|
|
2850.0000 -107.28054 -104.37744 2.90310 2.07885 -103.89060 582.06807
|
|
2855.0000 -106.43384 -102.72927 3.70457 2.15933 -102.88746 631.37353
|
|
2860.0000 -106.95586 -104.37290 2.58296 2.07529 -103.93490 583.57211
|
|
2865.0000 -107.85252 -104.69378 3.15874 2.00950 -104.75489 530.00974
|
|
2870.0000 -107.18676 -103.38824 3.79852 2.07738 -103.90885 614.54805
|
|
2875.0000 -107.28831 -103.20381 4.08450 2.10041 -103.62188 610.40379
|
|
2880.0000 -106.46072 -102.36949 4.09122 2.16474 -102.82011 669.08153
|
|
2885.0000 -106.98440 -103.50794 3.47646 2.17774 -102.65804 665.57875
|
|
2890.0000 -107.05118 -102.32426 4.72692 2.17762 -102.65953 684.33993
|
|
2895.0000 -106.02380 -102.66473 3.35907 2.17673 -102.67068 651.28564
|
|
2900.0000 -106.83711 -103.21524 3.62187 2.16030 -102.87535 631.74529
|
|
2905.0000 -106.46729 -102.76131 3.70598 2.16377 -102.83213 646.20000
|
|
2910.0000 -106.82448 -102.93948 3.88500 2.17798 -102.65510 716.66103
|
|
2915.0000 -106.58551 -102.33381 4.25170 2.14472 -103.06961 669.03009
|
|
2920.0000 -108.25578 -103.60015 4.65563 2.17028 -102.75103 693.36613
|
|
2925.0000 -106.76359 -103.58286 3.18073 2.10023 -103.62413 622.06765
|
|
2930.0000 -107.46397 -104.37735 3.08662 2.10996 -103.50281 630.76779
|
|
2935.0000 -107.21657 -104.38053 2.83604 2.03402 -104.44927 572.74365
|
|
2940.0000 -106.50739 -103.32614 3.18124 2.08782 -103.77874 619.43440
|
|
2945.0000 -107.02301 -103.50306 3.51995 2.14549 -103.05996 623.69436
|
|
2950.0000 -107.11052 -103.38907 3.72145 2.07774 -103.90436 597.52512
|
|
2955.0000 -107.42892 -103.58093 3.84799 2.12531 -103.31153 646.70480
|
|
2960.0000 -106.91579 -102.99068 3.92512 2.12856 -103.27095 641.87982
|
|
2965.0000 -108.24731 -105.13359 3.11371 2.06942 -104.00811 577.71041
|
|
2970.0000 -107.60535 -104.25241 3.35293 2.00854 -104.76690 536.61212
|
|
2975.0000 -107.87883 -104.81960 3.05923 2.10558 -103.55746 618.07772
|
|
2980.0000 -108.26475 -104.18880 4.07596 2.05259 -104.21780 611.02645
|
|
2985.0000 -107.45156 -104.53753 2.91403 2.00662 -104.79078 552.89165
|
|
2990.0000 -106.61792 -103.87840 2.73952 2.02051 -104.61771 534.30085
|
|
2995.0000 -107.22595 -104.02682 3.19913 2.09320 -103.71172 606.76466
|
|
3000.0000 -107.25183 -103.16589 4.08594 2.10836 -103.52277 607.30261
|
|
MELTING PROCESS: loop number 13 T-loop= 632.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 632.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.75894 -2.58949 0.85952
|
|
force_rgl> df(natom) -0.38377 0.28649 1.32832
|
|
3005.0000 -107.58979 -103.83357 3.75622 2.13219 -103.22570 633.49274
|
|
3010.0000 -107.10727 -103.33784 3.76944 2.13352 -103.20919 639.88934
|
|
3015.0000 -106.93180 -103.32408 3.60771 2.12306 -103.33953 647.83261
|
|
3020.0000 -106.50420 -102.97845 3.52575 2.17274 -102.72039 660.46497
|
|
3025.0000 -107.18476 -104.05883 3.12592 2.06822 -104.02304 571.60926
|
|
3030.0000 -107.02544 -103.52017 3.50527 2.05466 -104.19202 585.63603
|
|
3035.0000 -107.13449 -103.17997 3.95452 2.11857 -103.39553 612.29793
|
|
3040.0000 -106.05946 -102.90549 3.15397 2.11590 -103.42878 625.15044
|
|
3045.0000 -106.70220 -102.38327 4.31893 2.21546 -102.18798 726.07799
|
|
3050.0000 -107.06012 -102.74802 4.31210 2.19333 -102.46379 706.79577
|
|
3055.0000 -106.87635 -103.34942 3.52693 2.19605 -102.42987 713.93328
|
|
3060.0000 -106.69013 -103.46411 3.22602 2.10548 -103.55870 628.81935
|
|
3065.0000 -106.76402 -102.77562 3.98840 2.11438 -103.44773 617.65258
|
|
3070.0000 -106.76715 -102.74098 4.02616 2.15035 -102.99937 655.64147
|
|
3075.0000 -107.32712 -104.22551 3.10161 2.13756 -103.15885 657.81132
|
|
3080.0000 -107.78323 -104.52128 3.26196 2.03855 -104.39278 570.45953
|
|
3085.0000 -106.23066 -103.08962 3.14104 2.10456 -103.57008 623.69077
|
|
3090.0000 -106.60582 -102.85392 3.75190 2.13935 -103.13647 624.60236
|
|
3095.0000 -106.54608 -101.90856 4.63752 2.24418 -101.82999 728.35789
|
|
3100.0000 -106.99877 -103.13928 3.85949 2.17126 -102.73875 657.05157
|
|
3105.0000 -105.67988 -102.26227 3.41762 2.20231 -102.35177 699.32615
|
|
3110.0000 -107.33582 -103.28296 4.05286 2.15697 -102.91689 652.39057
|
|
3115.0000 -107.23423 -104.38189 2.85234 2.09903 -103.63901 620.15553
|
|
3120.0000 -106.24005 -103.43361 2.80644 2.09537 -103.68460 603.38316
|
|
3125.0000 -106.81638 -102.79558 4.02081 2.13322 -103.21297 640.95045
|
|
3130.0000 -106.07945 -103.11287 2.96658 2.14571 -103.05730 679.34642
|
|
3135.0000 -107.25470 -103.63546 3.61924 2.11631 -103.42365 630.55118
|
|
3140.0000 -106.93797 -103.49853 3.43943 2.09549 -103.68316 623.36976
|
|
3145.0000 -106.93083 -103.01624 3.91460 2.13608 -103.17724 616.44172
|
|
3150.0000 -106.49690 -102.68760 3.80930 2.14160 -103.10845 655.49549
|
|
3155.0000 -107.18366 -103.86664 3.31701 2.11748 -103.40915 649.99384
|
|
3160.0000 -107.56793 -103.88114 3.68680 2.09173 -103.73002 616.86137
|
|
3165.0000 -106.92631 -103.83108 3.09522 2.08349 -103.83274 610.73878
|
|
3170.0000 -107.13292 -103.41414 3.71878 2.11381 -103.45487 602.76969
|
|
3175.0000 -106.78445 -102.69574 4.08871 2.15013 -103.00219 654.80259
|
|
3180.0000 -106.55950 -103.43584 3.12366 2.17520 -102.68974 678.03950
|
|
3185.0000 -107.22954 -104.00172 3.22782 2.10962 -103.50703 615.25022
|
|
3190.0000 -107.47606 -104.13874 3.33732 2.03094 -104.48764 580.17519
|
|
3195.0000 -107.30803 -104.11636 3.19167 2.05881 -104.14035 587.02741
|
|
3200.0000 -106.64039 -102.73048 3.90991 2.11328 -103.46147 637.72488
|
|
3205.0000 -107.11240 -103.14991 3.96250 2.15390 -102.95511 654.02282
|
|
3210.0000 -107.37788 -103.93662 3.44126 2.13926 -103.13759 643.34603
|
|
3215.0000 -107.24899 -103.57324 3.67575 2.08024 -103.87324 621.22585
|
|
3220.0000 -106.67873 -103.12410 3.55463 2.11691 -103.41621 637.17689
|
|
3225.0000 -106.96682 -103.48302 3.48380 2.12721 -103.28782 640.67325
|
|
3230.0000 -107.84053 -103.40219 4.43834 2.13290 -103.21689 630.33843
|
|
3235.0000 -107.11825 -102.59431 4.52394 2.13004 -103.25254 636.39957
|
|
3240.0000 -106.40570 -102.82964 3.57606 2.17207 -102.72869 687.27543
|
|
3245.0000 -106.93421 -103.60810 3.32611 2.12034 -103.37345 627.60757
|
|
3250.0000 -107.83561 -104.52421 3.31140 2.07873 -103.89201 587.73071
|
|
MELTING PROCESS: loop number 14 T-loop= 657.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 657.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.50673 -1.60530 1.11247
|
|
force_rgl> df(natom) -0.09713 0.32121 -1.26927
|
|
3255.0000 -107.85904 -104.05913 3.79991 2.04300 -104.33738 557.91258
|
|
3260.0000 -107.14116 -103.71741 3.42375 2.10728 -103.53621 631.88028
|
|
3265.0000 -106.45325 -102.43047 4.02278 2.12496 -103.31585 639.93099
|
|
3270.0000 -107.54141 -103.78921 3.75221 2.13857 -103.14620 630.52684
|
|
3275.0000 -106.91364 -103.62873 3.28491 2.09761 -103.65677 625.24292
|
|
3280.0000 -107.05291 -103.72715 3.32576 2.13832 -103.14929 632.86032
|
|
3285.0000 -107.87655 -104.62641 3.25014 2.06974 -104.00406 572.80608
|
|
3290.0000 -107.01625 -103.90940 3.10685 2.07616 -103.92411 608.54978
|
|
3295.0000 -106.67103 -103.66431 3.00673 2.08752 -103.78252 605.11893
|
|
3300.0000 -106.90312 -103.41526 3.48786 2.10319 -103.58724 618.16238
|
|
3305.0000 -106.49474 -103.64774 2.84700 2.11940 -103.38520 633.48562
|
|
3310.0000 -107.03090 -103.47115 3.55975 2.12523 -103.31253 616.89250
|
|
3315.0000 -106.80424 -103.03666 3.76758 2.09400 -103.70175 592.15204
|
|
3320.0000 -107.11369 -103.78164 3.33205 2.11798 -103.40284 642.10191
|
|
3325.0000 -107.49632 -103.84074 3.65558 2.04919 -104.26019 581.00818
|
|
3330.0000 -106.89414 -102.96273 3.93141 2.14958 -103.00897 643.60983
|
|
3335.0000 -107.26978 -103.86890 3.40087 2.14615 -103.05171 639.25149
|
|
3340.0000 -107.57545 -104.26506 3.31039 2.09534 -103.68499 620.48225
|
|
3345.0000 -106.53327 -103.02097 3.51230 2.15469 -102.94531 687.56204
|
|
3350.0000 -106.28550 -102.97509 3.31041 2.15966 -102.88339 652.34670
|
|
3355.0000 -107.09844 -103.62105 3.47740 2.14778 -103.03144 664.26833
|
|
3360.0000 -107.23460 -102.88792 4.34668 2.10982 -103.50460 627.53515
|
|
3365.0000 -107.31552 -104.07533 3.24019 2.15299 -102.96652 668.61502
|
|
3370.0000 -107.05941 -103.15878 3.90063 2.12078 -103.36796 673.67206
|
|
3375.0000 -107.26156 -102.78143 4.48014 2.14816 -103.02675 661.49667
|
|
3380.0000 -106.37644 -102.62160 3.75484 2.18633 -102.55099 686.15718
|
|
3385.0000 -106.19114 -101.79822 4.39292 2.22954 -102.01240 740.31107
|
|
3390.0000 -107.73486 -103.48163 4.25323 2.20198 -102.35593 718.60473
|
|
3395.0000 -106.72594 -103.49174 3.23420 2.15007 -103.00292 654.53458
|
|
3400.0000 -107.12720 -102.95366 4.17354 2.16178 -102.85699 673.47332
|
|
3405.0000 -106.75194 -102.70339 4.04855 2.11888 -103.39158 631.25795
|
|
3410.0000 -106.55686 -103.11481 3.44205 2.13880 -103.14337 663.91909
|
|
3415.0000 -106.61392 -102.61993 3.99399 2.18662 -102.54740 689.95335
|
|
3420.0000 -106.27150 -102.64486 3.62665 2.15614 -102.92720 653.86631
|
|
3425.0000 -106.84885 -102.29206 4.55680 2.21180 -102.23351 716.42008
|
|
3430.0000 -106.78960 -102.64839 4.14120 2.19165 -102.48462 681.70201
|
|
3435.0000 -107.18222 -102.92884 4.25338 2.17552 -102.68566 663.94736
|
|
3440.0000 -107.49927 -104.19059 3.30868 2.07396 -103.95152 573.68225
|
|
3445.0000 -107.12532 -103.76290 3.36242 2.06461 -104.06798 590.82176
|
|
3450.0000 -106.53062 -103.03108 3.49955 2.12887 -103.26710 622.35561
|
|
3455.0000 -107.24716 -103.10432 4.14284 2.12347 -103.33439 624.90621
|
|
3460.0000 -106.81249 -102.53383 4.27866 2.14422 -103.07585 663.22778
|
|
3465.0000 -106.23544 -103.15722 3.07823 2.15603 -102.92865 675.91960
|
|
3470.0000 -107.14860 -103.74116 3.40744 2.09780 -103.65431 624.20628
|
|
3475.0000 -106.20322 -102.70530 3.49792 2.12875 -103.26864 635.18100
|
|
3480.0000 -106.60322 -102.38769 4.21553 2.19849 -102.39941 659.55033
|
|
3485.0000 -105.75531 -102.14133 3.61398 2.21530 -102.18989 698.63457
|
|
3490.0000 -106.70099 -104.04770 2.65329 2.12876 -103.26854 619.55155
|
|
3495.0000 -107.96300 -105.09149 2.87152 2.09196 -103.72715 597.20535
|
|
3500.0000 -107.60092 -103.97474 3.62619 2.03520 -104.43458 558.05094
|
|
MELTING PROCESS: loop number 15 T-loop= 682.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 682.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.75802 2.06686 -0.09833
|
|
force_rgl> df(natom) -1.48130 0.87172 0.31291
|
|
3505.0000 -107.06808 -103.30314 3.76493 2.10216 -103.60000 619.22842
|
|
3510.0000 -107.35191 -103.23156 4.12035 2.11908 -103.38911 631.12073
|
|
3515.0000 -105.82151 -102.73009 3.09142 2.16636 -102.79992 651.41518
|
|
3520.0000 -106.55074 -101.89366 4.65708 2.18008 -102.62890 679.40863
|
|
3525.0000 -106.55317 -103.20127 3.35189 2.15864 -102.89612 669.46483
|
|
3530.0000 -105.17975 -101.94206 3.23769 2.18997 -102.50562 672.93022
|
|
3535.0000 -106.17709 -102.19770 3.97939 2.22227 -102.10310 699.27526
|
|
3540.0000 -106.62842 -102.86112 3.76729 2.18913 -102.51614 678.91548
|
|
3545.0000 -105.45971 -101.97278 3.48693 2.19193 -102.48120 703.88543
|
|
3550.0000 -106.33967 -103.25714 3.08252 2.17052 -102.74805 682.59559
|
|
3555.0000 -106.51279 -102.36348 4.14931 2.15538 -102.93677 640.28786
|
|
3560.0000 -106.14543 -103.20776 2.93767 2.11541 -103.43492 624.84762
|
|
3565.0000 -105.39671 -101.10501 4.29170 2.20428 -102.32724 697.59955
|
|
3570.0000 -105.76650 -102.39037 3.37613 2.25411 -101.70624 721.71281
|
|
3575.0000 -107.01753 -104.16041 2.85712 2.11092 -103.49079 598.10278
|
|
3580.0000 -106.68075 -102.58738 4.09337 2.11030 -103.49862 645.18013
|
|
3585.0000 -105.56522 -101.56353 4.00169 2.18261 -102.59738 696.13290
|
|
3590.0000 -105.22267 -101.24184 3.98083 2.26068 -101.62428 734.92328
|
|
3595.0000 -105.36345 -101.62654 3.73691 2.30375 -101.08756 773.60740
|
|
3600.0000 -105.76376 -101.65083 4.11293 2.27203 -101.48292 736.34179
|
|
3605.0000 -106.20849 -102.06495 4.14354 2.23083 -101.99634 742.12965
|
|
3610.0000 -105.58271 -102.45526 3.12745 2.17765 -102.65920 683.76914
|
|
3615.0000 -106.57538 -102.96631 3.60907 2.14944 -103.01080 663.17613
|
|
3620.0000 -107.40040 -103.78822 3.61218 2.11287 -103.46660 641.62897
|
|
3625.0000 -107.51877 -103.11124 4.40753 2.12513 -103.31371 662.53033
|
|
3630.0000 -105.41360 -101.96813 3.44547 2.16528 -102.81333 689.20759
|
|
3635.0000 -106.16916 -102.25157 3.91758 2.23414 -101.95510 759.17115
|
|
3640.0000 -106.86940 -103.54238 3.32702 2.17928 -102.63881 665.98011
|
|
3645.0000 -105.39229 -101.89321 3.49909 2.14823 -103.02582 639.37382
|
|
3650.0000 -105.98689 -102.22019 3.76669 2.24321 -101.84206 711.26366
|
|
3655.0000 -106.22280 -102.61611 3.60670 2.29098 -101.24663 750.85463
|
|
3660.0000 -106.94526 -102.90155 4.04372 2.14829 -103.02506 607.66174
|
|
3665.0000 -106.70972 -102.69955 4.01017 2.12388 -103.32933 624.90178
|
|
3670.0000 -106.34682 -101.94437 4.40245 2.23361 -101.96175 730.62351
|
|
3675.0000 -107.53362 -103.85150 3.68212 2.14302 -103.09073 650.43759
|
|
3680.0000 -106.47151 -102.92201 3.54950 2.12269 -103.34421 606.17634
|
|
3685.0000 -107.07769 -103.32175 3.75593 2.16220 -102.85173 688.07279
|
|
3690.0000 -106.84136 -103.37719 3.46417 2.13376 -103.20613 631.75020
|
|
3695.0000 -106.05516 -101.88692 4.16824 2.19751 -102.41168 714.12033
|
|
3700.0000 -106.03025 -101.50681 4.52344 2.22891 -102.02024 730.26176
|
|
3705.0000 -105.88277 -101.85892 4.02384 2.24337 -101.84001 753.05523
|
|
3710.0000 -106.98197 -103.49920 3.48277 2.16409 -102.82822 644.54548
|
|
3715.0000 -106.97022 -103.63447 3.33575 2.15455 -102.94705 681.22653
|
|
3720.0000 -106.17461 -102.89018 3.28442 2.16123 -102.86385 664.34592
|
|
3725.0000 -106.01285 -102.86352 3.14933 2.15314 -102.96460 638.30383
|
|
3730.0000 -106.37747 -102.72173 3.65574 2.17193 -102.73045 681.89103
|
|
3735.0000 -105.30660 -102.05447 3.25213 2.17345 -102.71152 674.38292
|
|
3740.0000 -106.37700 -102.18082 4.19618 2.21907 -102.14289 711.69508
|
|
3745.0000 -106.33026 -102.81026 3.52000 2.17672 -102.67078 678.58102
|
|
3750.0000 -106.48010 -102.88450 3.59560 2.16156 -102.85965 633.38302
|
|
MELTING PROCESS: loop number 16 T-loop= 707.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 707.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.31801 -0.55591 -1.78776
|
|
force_rgl> df(natom) -1.44091 -0.74927 1.06799
|
|
3755.0000 -106.42171 -101.99732 4.42439 2.20015 -102.37875 692.38071
|
|
3760.0000 -105.73840 -102.15758 3.58082 2.23254 -101.97506 694.52851
|
|
3765.0000 -105.57566 -101.96377 3.61189 2.23637 -101.92727 728.03293
|
|
3770.0000 -106.17344 -102.65043 3.52301 2.19886 -102.39482 699.11423
|
|
3775.0000 -106.67903 -102.70738 3.97165 2.19206 -102.47957 678.20873
|
|
3780.0000 -106.29388 -101.46800 4.82588 2.23591 -101.93306 707.58189
|
|
3785.0000 -104.30598 -100.26475 4.04123 2.29324 -101.21855 731.36382
|
|
3790.0000 -105.89912 -101.71131 4.18781 2.30702 -101.04680 782.58675
|
|
3795.0000 -105.32062 -101.46968 3.85094 2.24636 -101.80286 717.00970
|
|
3800.0000 -105.26890 -100.94018 4.32872 2.31317 -100.97014 782.07080
|
|
3805.0000 -106.08414 -102.36765 3.71650 2.27833 -101.40435 752.80516
|
|
3810.0000 -106.65630 -103.26332 3.39297 2.15265 -102.97076 667.19442
|
|
3815.0000 -106.21273 -102.03636 4.17636 2.22450 -102.07530 729.16086
|
|
3820.0000 -106.37531 -102.52514 3.85016 2.21814 -102.15450 696.87897
|
|
3825.0000 -106.49744 -103.13291 3.36452 2.16740 -102.78695 660.42785
|
|
3830.0000 -107.33659 -102.90743 4.42916 2.16265 -102.84609 661.25132
|
|
3835.0000 -105.16342 -100.86882 4.29460 2.21170 -102.23483 684.25916
|
|
3840.0000 -105.26953 -101.80831 3.46122 2.26246 -101.60216 748.11155
|
|
3845.0000 -104.93709 -101.70430 3.23279 2.24781 -101.78476 739.80079
|
|
3850.0000 -107.03398 -102.36456 4.66942 2.23026 -102.00343 681.03539
|
|
3855.0000 -105.75765 -101.87275 3.88489 2.16538 -102.81211 661.79585
|
|
3860.0000 -106.74709 -103.11305 3.63403 2.18568 -102.55912 681.84194
|
|
3865.0000 -106.94252 -102.81635 4.12617 2.09785 -103.65377 630.00402
|
|
3870.0000 -107.24137 -103.44407 3.79730 2.12025 -103.37460 671.40394
|
|
3875.0000 -106.82181 -103.02923 3.79259 2.16146 -102.86095 675.07780
|
|
3880.0000 -107.13763 -103.14115 3.99648 2.15527 -102.93809 659.59569
|
|
3885.0000 -106.22535 -101.80786 4.41749 2.22327 -102.09060 718.15203
|
|
3890.0000 -105.80701 -102.48742 3.31959 2.19727 -102.41466 682.99715
|
|
3895.0000 -105.47201 -101.42908 4.04293 2.21767 -102.16042 695.43748
|
|
3900.0000 -106.28297 -101.85165 4.43132 2.25224 -101.72957 757.79721
|
|
3905.0000 -106.26065 -102.83160 3.42905 2.21266 -102.22277 708.29268
|
|
3910.0000 -105.99469 -101.75480 4.23990 2.19091 -102.49389 687.09028
|
|
3915.0000 -105.86989 -101.77877 4.09112 2.22067 -102.12302 683.17592
|
|
3920.0000 -106.24163 -101.73753 4.50410 2.20780 -102.28339 704.04986
|
|
3925.0000 -106.33551 -101.99468 4.34083 2.21472 -102.19710 711.69935
|
|
3930.0000 -107.14446 -102.31488 4.82958 2.23587 -101.93360 684.22118
|
|
3935.0000 -106.15378 -102.13413 4.01966 2.23279 -101.97194 692.76729
|
|
3940.0000 -106.24703 -102.29476 3.95227 2.20145 -102.36252 700.79386
|
|
3945.0000 -105.40496 -100.71819 4.68677 2.24817 -101.78031 720.02877
|
|
3950.0000 -106.08213 -102.86284 3.21929 2.23900 -101.89458 711.45329
|
|
3955.0000 -106.51795 -103.16913 3.34882 2.10698 -103.53995 592.82161
|
|
3960.0000 -105.47873 -101.80264 3.67609 2.18025 -102.62682 684.66430
|
|
3965.0000 -106.07581 -102.69939 3.37642 2.20169 -102.35949 725.75014
|
|
3970.0000 -106.39298 -102.57103 3.82195 2.19980 -102.38307 683.21686
|
|
3975.0000 -106.70970 -102.85042 3.85928 2.20342 -102.33797 703.90736
|
|
3980.0000 -105.59408 -101.00568 4.58841 2.24625 -101.80414 730.22836
|
|
3985.0000 -106.44335 -102.76608 3.67727 2.24124 -101.86659 734.36432
|
|
3990.0000 -106.14168 -100.97930 5.16239 2.23756 -101.91249 764.90094
|
|
3995.0000 -104.26293 -100.51003 3.75290 2.25745 -101.66457 761.77122
|
|
4000.0000 -105.68474 -102.46765 3.21709 2.26232 -101.60385 718.55860
|
|
MELTING PROCESS: loop number 17 T-loop= 732.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 732.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.94960 -2.49591 0.33920
|
|
force_rgl> df(natom) -3.68373 -1.02691 2.90037
|
|
4005.0000 -106.55818 -102.26043 4.29776 2.20233 -102.35153 704.43641
|
|
4010.0000 -105.37386 -101.33326 4.04061 2.27345 -101.46519 744.85583
|
|
4015.0000 -106.40813 -102.46256 3.94557 2.24145 -101.86397 727.92397
|
|
4020.0000 -104.48340 -100.01063 4.47277 2.27028 -101.50466 764.06171
|
|
4025.0000 -105.29591 -100.59105 4.70486 2.35347 -100.46787 791.71011
|
|
4030.0000 -105.93066 -101.37579 4.55487 2.27196 -101.48370 722.29781
|
|
4035.0000 -107.37755 -102.93218 4.44538 2.22995 -102.00729 735.96055
|
|
4040.0000 -105.71572 -101.52809 4.18763 2.20012 -102.37911 700.79076
|
|
4045.0000 -105.97449 -102.56189 3.41260 2.20179 -102.35835 699.23874
|
|
4050.0000 -105.95557 -102.44351 3.51206 2.17326 -102.71386 639.67466
|
|
4055.0000 -106.37364 -102.61058 3.76306 2.17672 -102.67072 686.70908
|
|
4060.0000 -105.95542 -101.35155 4.60387 2.25872 -101.64881 761.48461
|
|
4065.0000 -107.12657 -103.35162 3.77495 2.21722 -102.16593 704.85438
|
|
4070.0000 -105.61978 -102.06025 3.55953 2.19006 -102.50453 657.46812
|
|
4075.0000 -106.48945 -102.32354 4.16591 2.27330 -101.46700 744.86255
|
|
4080.0000 -105.66644 -102.13117 3.53527 2.22892 -102.02012 705.14590
|
|
4085.0000 -105.50201 -100.70963 4.79238 2.25886 -101.64707 740.81460
|
|
4090.0000 -106.30247 -102.17304 4.12943 2.28154 -101.36433 730.88139
|
|
4095.0000 -107.22902 -102.78282 4.44620 2.15995 -102.87981 674.19302
|
|
4100.0000 -106.08419 -102.28047 3.80372 2.16845 -102.77380 643.42725
|
|
4105.0000 -105.99053 -101.70253 4.28800 2.23080 -101.99678 705.28026
|
|
4110.0000 -105.42725 -101.31594 4.11131 2.24974 -101.76064 719.99951
|
|
4115.0000 -105.59639 -101.39876 4.19763 2.29160 -101.23891 779.34748
|
|
4120.0000 -106.08912 -102.13932 3.94980 2.25938 -101.64058 764.25963
|
|
4125.0000 -105.97911 -101.79146 4.18765 2.19293 -102.46875 642.18706
|
|
4130.0000 -105.63290 -102.02325 3.60965 2.25701 -101.67002 733.74544
|
|
4135.0000 -106.96610 -102.44715 4.51895 2.18499 -102.56764 699.87348
|
|
4140.0000 -105.28022 -101.62132 3.65890 2.25900 -101.64526 726.59681
|
|
4145.0000 -106.60710 -102.24596 4.36115 2.24653 -101.80072 731.21163
|
|
4150.0000 -106.09584 -101.75279 4.34305 2.22386 -102.08328 720.59932
|
|
4155.0000 -104.14114 -100.08900 4.05214 2.29585 -101.18596 712.32734
|
|
4160.0000 -104.77100 -101.46635 3.30465 2.34765 -100.54039 795.07035
|
|
4165.0000 -106.18145 -101.55086 4.63059 2.31231 -100.98089 765.59690
|
|
4170.0000 -106.57488 -102.22526 4.34962 2.24136 -101.86507 728.71435
|
|
4175.0000 -106.37355 -102.69330 3.68025 2.20607 -102.30495 714.31430
|
|
4180.0000 -106.58639 -102.06042 4.52597 2.19855 -102.39862 705.21111
|
|
4185.0000 -105.94097 -101.51661 4.42435 2.27979 -101.38616 774.76507
|
|
4190.0000 -105.92601 -101.59962 4.32640 2.24899 -101.77000 745.01699
|
|
4195.0000 -106.02221 -102.66662 3.35559 2.20411 -102.32942 695.64062
|
|
4200.0000 -105.74086 -101.96068 3.78019 2.22932 -102.01520 713.31418
|
|
4205.0000 -106.34079 -101.95195 4.38884 2.24912 -101.76847 755.79693
|
|
4210.0000 -105.38166 -102.12629 3.25537 2.22802 -102.03138 731.97509
|
|
4215.0000 -107.48683 -103.53606 3.95077 2.14656 -103.04660 635.35331
|
|
4220.0000 -105.89406 -102.70734 3.18672 2.13909 -103.13971 599.66192
|
|
4225.0000 -105.61382 -102.05061 3.56321 2.21418 -102.20394 686.96035
|
|
4230.0000 -105.79830 -101.07096 4.72734 2.23112 -101.99270 741.25314
|
|
4235.0000 -106.25266 -102.60400 3.64866 2.23457 -101.94972 720.32595
|
|
4240.0000 -106.46670 -102.73791 3.72879 2.15581 -102.93142 646.50018
|
|
4245.0000 -105.76678 -101.95193 3.81485 2.18489 -102.56899 697.00343
|
|
4250.0000 -104.91276 -100.68127 4.23150 2.31765 -100.91425 770.33978
|
|
MELTING PROCESS: loop number 18 T-loop= 757.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 757.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.96432 -3.35517 -0.63087
|
|
force_rgl> df(natom) -0.50768 0.93106 -1.12758
|
|
4255.0000 -105.67326 -101.43272 4.24055 2.31197 -100.98511 793.08684
|
|
4260.0000 -105.92218 -102.05553 3.86665 2.28343 -101.34073 769.14689
|
|
4265.0000 -106.36579 -102.17258 4.19321 2.22107 -102.11805 710.69750
|
|
4270.0000 -105.79283 -101.57275 4.22008 2.22066 -102.12318 696.95439
|
|
4275.0000 -106.17334 -102.43671 3.73663 2.22486 -102.07075 688.16336
|
|
4280.0000 -106.10465 -101.92979 4.17486 2.20695 -102.29400 690.59092
|
|
4285.0000 -106.87958 -102.73301 4.14657 2.22174 -102.10963 693.20212
|
|
4290.0000 -106.50940 -102.22040 4.28900 2.19299 -102.46799 674.53070
|
|
4295.0000 -105.63190 -101.50726 4.12464 2.22522 -102.06634 720.71897
|
|
4300.0000 -106.03386 -102.16592 3.86794 2.25553 -101.68852 741.32565
|
|
4305.0000 -106.20652 -102.67149 3.53503 2.22810 -102.03043 719.06078
|
|
4310.0000 -107.34789 -103.72283 3.62506 2.17403 -102.70433 638.36571
|
|
4315.0000 -105.58924 -101.37881 4.21043 2.20250 -102.34944 676.27190
|
|
4320.0000 -105.31333 -100.88174 4.43159 2.29336 -101.21698 718.96202
|
|
4325.0000 -105.60206 -101.53756 4.06450 2.30119 -101.11948 720.07005
|
|
4330.0000 -105.47468 -101.27502 4.19966 2.24476 -101.82277 696.97886
|
|
4335.0000 -105.29012 -101.16745 4.12267 2.28815 -101.28195 769.97939
|
|
4340.0000 -105.30984 -101.05890 4.25094 2.34223 -100.60800 795.82568
|
|
4345.0000 -105.23494 -100.73168 4.50326 2.32490 -100.82394 786.39536
|
|
4350.0000 -106.30209 -101.01938 5.28272 2.29110 -101.24522 773.51349
|
|
4355.0000 -105.58593 -100.90821 4.67772 2.32535 -100.81834 779.34383
|
|
4360.0000 -105.66417 -101.42515 4.23901 2.29961 -101.13908 759.68753
|
|
4365.0000 -105.30998 -101.25014 4.05985 2.26548 -101.56446 751.14245
|
|
4370.0000 -105.48323 -101.47735 4.00589 2.30737 -101.04237 775.90203
|
|
4375.0000 -106.68924 -102.80307 3.88617 2.21301 -102.21852 685.46966
|
|
4380.0000 -105.94306 -102.06552 3.87753 2.21355 -102.21174 692.50234
|
|
4385.0000 -105.95263 -102.13409 3.81854 2.21144 -102.23807 672.16297
|
|
4390.0000 -106.22090 -101.30452 4.91638 2.26779 -101.53569 727.79952
|
|
4395.0000 -105.28506 -100.81795 4.46711 2.32189 -100.86147 777.09405
|
|
4400.0000 -106.70534 -102.50132 4.20401 2.28977 -101.26172 771.28781
|
|
4405.0000 -105.82309 -101.71417 4.10892 2.23429 -101.95327 710.17984
|
|
4410.0000 -105.55475 -101.97188 3.58288 2.25692 -101.67119 753.86337
|
|
4415.0000 -103.56120 -99.59570 3.96550 2.31310 -100.97097 778.41232
|
|
4420.0000 -104.67812 -99.20067 5.47746 2.44722 -99.29938 884.52922
|
|
4425.0000 -106.81849 -102.55004 4.26845 2.38660 -100.05498 858.91124
|
|
4430.0000 -106.72987 -102.21528 4.51459 2.21797 -102.15667 718.34955
|
|
4435.0000 -107.24907 -103.52069 3.72838 2.19431 -102.45156 726.40916
|
|
4440.0000 -105.82792 -102.28357 3.54435 2.15612 -102.92755 676.08978
|
|
4445.0000 -105.71849 -101.57330 4.14519 2.21926 -102.14060 728.91902
|
|
4450.0000 -105.19486 -100.80508 4.38978 2.29052 -101.25246 783.13596
|
|
4455.0000 -105.02901 -101.55997 3.46904 2.31349 -100.96618 764.13861
|
|
4460.0000 -105.79833 -101.42148 4.37685 2.26158 -101.61318 732.94423
|
|
4465.0000 -104.69345 -99.78987 4.90357 2.38894 -100.02578 848.37557
|
|
4470.0000 -104.84163 -100.65026 4.19137 2.33900 -100.64825 807.78924
|
|
4475.0000 -105.80184 -101.19683 4.60501 2.31969 -100.88886 813.25773
|
|
4480.0000 -106.88948 -103.31405 3.57543 2.24451 -101.82592 727.61816
|
|
4485.0000 -106.26143 -102.01654 4.24489 2.16339 -102.83695 686.90388
|
|
4490.0000 -106.41560 -101.22333 5.19227 2.30793 -101.03548 788.08719
|
|
4495.0000 -105.17593 -100.71927 4.45666 2.31853 -100.90330 804.76198
|
|
4500.0000 -105.81645 -101.12562 4.69083 2.30314 -101.09509 754.68927
|
|
MELTING PROCESS: loop number 19 T-loop= 782.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 782.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.70932 0.01321 -0.04455
|
|
force_rgl> df(natom) 0.61449 -0.72670 1.78910
|
|
4505.0000 -105.61508 -100.88071 4.73436 2.28604 -101.30827 773.02111
|
|
4510.0000 -105.88271 -102.19223 3.69048 2.28491 -101.32238 763.06082
|
|
4515.0000 -106.18719 -101.94112 4.24608 2.19374 -102.45861 705.55740
|
|
4520.0000 -104.86024 -101.06309 3.79716 2.27435 -101.45391 737.65587
|
|
4525.0000 -105.83086 -101.36227 4.46859 2.28577 -101.31163 757.88764
|
|
4530.0000 -105.73931 -101.39049 4.34882 2.28249 -101.35246 765.58930
|
|
4535.0000 -106.07814 -101.09813 4.98001 2.26704 -101.54506 769.13027
|
|
4540.0000 -105.31258 -101.52503 3.78755 2.28910 -101.27007 781.16380
|
|
4545.0000 -105.16120 -100.42287 4.73833 2.33614 -100.68390 780.06632
|
|
4550.0000 -106.02326 -100.64191 5.38135 2.33679 -100.67580 812.24229
|
|
4555.0000 -105.34072 -101.01001 4.33071 2.32738 -100.79299 783.87722
|
|
4560.0000 -105.09535 -101.44738 3.64797 2.31113 -100.99557 798.73659
|
|
4565.0000 -105.34148 -101.20430 4.13719 2.28621 -101.30609 740.01334
|
|
4570.0000 -105.73038 -101.36488 4.36550 2.25393 -101.70852 698.83932
|
|
4575.0000 -106.68980 -102.98836 3.70143 2.27249 -101.47713 750.32422
|
|
4580.0000 -105.59785 -101.67346 3.92439 2.24244 -101.85168 722.87526
|
|
4585.0000 -105.51068 -100.99768 4.51300 2.31709 -100.92133 795.96404
|
|
4590.0000 -105.13977 -100.98656 4.15321 2.32473 -100.82609 784.97405
|
|
4595.0000 -107.19418 -102.43625 4.75793 2.26735 -101.54116 762.89105
|
|
4600.0000 -106.46096 -102.41745 4.04350 2.19486 -102.44463 675.65531
|
|
4605.0000 -105.36142 -101.49652 3.86490 2.24354 -101.83791 694.48891
|
|
4610.0000 -106.43486 -101.96125 4.47360 2.25027 -101.75411 704.62502
|
|
4615.0000 -105.07972 -100.60929 4.47043 2.22576 -102.05956 691.33361
|
|
4620.0000 -104.15750 -99.63730 4.52020 2.36816 -100.28480 814.85286
|
|
4625.0000 -103.88468 -100.13709 3.74759 2.37669 -100.17841 820.24013
|
|
4630.0000 -104.80443 -98.76734 6.03708 2.37695 -100.17516 832.96886
|
|
4635.0000 -105.38576 -100.61325 4.77252 2.37709 -100.17351 832.76461
|
|
4640.0000 -105.18005 -100.78979 4.39026 2.34722 -100.54579 780.76506
|
|
4645.0000 -105.36506 -100.92209 4.44298 2.35856 -100.40444 828.53616
|
|
4650.0000 -104.25822 -99.91146 4.34676 2.32662 -100.80251 797.69456
|
|
4655.0000 -106.13083 -101.39950 4.73133 2.35056 -100.50415 823.45264
|
|
4660.0000 -106.09911 -101.16055 4.93856 2.26759 -101.53826 777.68196
|
|
4665.0000 -106.56812 -102.74903 3.81909 2.24887 -101.77149 726.08468
|
|
4670.0000 -105.87159 -102.41410 3.45750 2.22366 -102.08568 710.01212
|
|
4675.0000 -106.57554 -101.50391 5.07162 2.20351 -102.33691 708.59502
|
|
4680.0000 -105.29140 -100.71925 4.57215 2.27687 -101.42256 761.95128
|
|
4685.0000 -105.92391 -100.76779 5.15612 2.33955 -100.64141 802.36284
|
|
4690.0000 -105.56258 -100.61418 4.94841 2.30470 -101.07575 754.40791
|
|
4695.0000 -105.45481 -100.86056 4.59425 2.32003 -100.88465 778.78350
|
|
4700.0000 -106.18705 -101.38566 4.80138 2.28204 -101.35816 741.97625
|
|
4705.0000 -104.61795 -101.37791 3.24004 2.31272 -100.97576 759.53978
|
|
4710.0000 -105.66972 -100.94588 4.72384 2.34737 -100.54391 779.28483
|
|
4715.0000 -105.49794 -101.18650 4.31144 2.27665 -101.42535 738.73755
|
|
4720.0000 -105.69216 -100.99176 4.70040 2.28040 -101.37855 747.34364
|
|
4725.0000 -105.10826 -100.20196 4.90630 2.37525 -100.19634 847.67078
|
|
4730.0000 -104.92355 -100.77026 4.15329 2.32100 -100.87251 793.52035
|
|
4735.0000 -106.55911 -102.06436 4.49475 2.24590 -101.80853 729.44226
|
|
4740.0000 -105.39781 -100.78311 4.61470 2.30231 -101.10543 776.72155
|
|
4745.0000 -105.32019 -99.82741 5.49278 2.36771 -100.29036 845.76806
|
|
4750.0000 -105.86920 -101.34824 4.52097 2.35161 -100.49104 784.89507
|
|
MELTING PROCESS: loop number 20 T-loop= 807.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 807.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.73244 -0.40736 0.28535
|
|
force_rgl> df(natom) 0.46858 -0.56990 -5.08301
|
|
4755.0000 -104.78401 -100.11262 4.67138 2.36300 -100.34911 829.62333
|
|
4760.0000 -104.98838 -100.28394 4.70443 2.35884 -100.40089 835.36017
|
|
4765.0000 -104.76918 -100.17165 4.59753 2.35001 -100.51094 803.08164
|
|
4770.0000 -104.87562 -100.56908 4.30653 2.34806 -100.53530 830.25183
|
|
4775.0000 -104.26940 -99.72196 4.54745 2.32232 -100.85607 775.82119
|
|
4780.0000 -104.92798 -99.56181 5.36617 2.46232 -99.11117 883.90240
|
|
4785.0000 -104.42825 -100.44174 3.98651 2.40000 -99.88798 865.55782
|
|
4790.0000 -106.33837 -102.22601 4.11235 2.31573 -100.93823 800.79679
|
|
4795.0000 -106.27760 -102.05777 4.21983 2.23283 -101.97141 724.94495
|
|
4800.0000 -105.19294 -101.48524 3.70769 2.26088 -101.62183 758.72639
|
|
4805.0000 -106.20838 -101.19839 5.00999 2.29054 -101.25222 738.74592
|
|
4810.0000 -105.67402 -101.88393 3.79009 2.26747 -101.53973 728.84116
|
|
4815.0000 -106.27734 -102.32700 3.95034 2.26156 -101.61331 772.43531
|
|
4820.0000 -106.01085 -100.13040 5.88044 2.32998 -100.76066 796.00624
|
|
4825.0000 -104.78438 -100.42915 4.35524 2.36077 -100.37685 790.17991
|
|
4830.0000 -106.06648 -101.64765 4.41883 2.33949 -100.64212 818.96353
|
|
4835.0000 -105.38869 -100.96367 4.42501 2.25788 -101.65917 724.72190
|
|
4840.0000 -105.81853 -100.87534 4.94318 2.27174 -101.48653 775.27485
|
|
4845.0000 -105.72031 -101.75979 3.96052 2.32728 -100.79431 799.16508
|
|
4850.0000 -105.71854 -100.35678 5.36176 2.33079 -100.75050 793.39346
|
|
4855.0000 -105.03601 -100.92633 4.10968 2.36051 -100.38014 840.26243
|
|
4860.0000 -104.53245 -99.78582 4.74663 2.38103 -100.12440 843.59576
|
|
4865.0000 -103.58590 -99.29207 4.29384 2.42374 -99.59206 838.04820
|
|
4870.0000 -104.13661 -99.93360 4.20302 2.40942 -99.77057 850.69637
|
|
4875.0000 -104.69215 -100.01156 4.68060 2.39030 -100.00879 817.03582
|
|
4880.0000 -104.29280 -100.26468 4.02811 2.35950 -100.39272 802.20283
|
|
4885.0000 -105.85371 -101.22798 4.62573 2.30735 -101.04270 784.75641
|
|
4890.0000 -105.56984 -101.60714 3.96270 2.29512 -101.19506 792.35059
|
|
4895.0000 -104.67598 -99.36009 5.31589 2.34975 -100.51424 820.63359
|
|
4900.0000 -103.75753 -99.23917 4.51837 2.39738 -99.92064 841.01880
|
|
4905.0000 -103.24336 -99.36900 3.87436 2.40933 -99.77170 841.73266
|
|
4910.0000 -105.58821 -100.36479 5.22342 2.38685 -100.05177 810.26862
|
|
4915.0000 -104.90792 -101.03762 3.87031 2.34038 -100.63100 780.52319
|
|
4920.0000 -105.36163 -101.42491 3.93672 2.34425 -100.58277 800.83761
|
|
4925.0000 -105.83057 -101.89351 3.93706 2.23568 -101.93594 718.12761
|
|
4930.0000 -105.50022 -99.68731 5.81291 2.30257 -101.10226 803.72044
|
|
4935.0000 -105.16339 -100.19751 4.96588 2.38397 -100.08767 837.39339
|
|
4940.0000 -102.59589 -97.74549 4.85040 2.51429 -98.46353 928.69803
|
|
4945.0000 -104.26685 -98.61971 5.64714 2.56081 -97.88368 984.82630
|
|
4950.0000 -105.35027 -100.69273 4.65754 2.38727 -100.04656 824.26847
|
|
4955.0000 -105.08523 -100.64907 4.43616 2.29502 -101.19639 780.47724
|
|
4960.0000 -104.78560 -100.33395 4.45165 2.32487 -100.82434 798.05652
|
|
4965.0000 -104.98215 -100.32729 4.65486 2.36362 -100.34138 796.90360
|
|
4970.0000 -104.50503 -100.46946 4.03557 2.37557 -100.19247 787.45045
|
|
4975.0000 -104.32890 -99.72810 4.60080 2.37242 -100.23170 821.58914
|
|
4980.0000 -105.32207 -100.71082 4.61125 2.39172 -99.99116 829.80709
|
|
4985.0000 -105.80357 -100.99161 4.81196 2.31201 -100.98462 781.14636
|
|
4990.0000 -106.00524 -101.13409 4.87115 2.30451 -101.07805 720.65839
|
|
4995.0000 -105.91735 -101.52508 4.39228 2.32771 -100.78888 806.50800
|
|
5000.0000 -103.60677 -99.74429 3.86249 2.33548 -100.69203 803.35737
|
|
MELTING PROCESS: loop number 21 T-loop= 832.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 832.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.47652 -7.91406 -2.64086
|
|
force_rgl> df(natom) 0.28491 -0.62434 -2.80155
|
|
5005.0000 -104.70078 -100.49960 4.20118 2.35499 -100.44897 817.49532
|
|
5010.0000 -105.03504 -100.90181 4.13322 2.33213 -100.73384 800.38327
|
|
5015.0000 -104.65872 -101.15003 3.50869 2.31120 -100.99474 762.82529
|
|
5020.0000 -105.50958 -100.79332 4.71626 2.35266 -100.47799 804.75897
|
|
5025.0000 -104.70772 -100.64640 4.06132 2.33836 -100.65618 769.15429
|
|
5030.0000 -104.51363 -100.15960 4.35403 2.34308 -100.59740 792.51257
|
|
5035.0000 -105.99843 -100.90140 5.09704 2.37081 -100.25172 831.25176
|
|
5040.0000 -105.54699 -101.59093 3.95606 2.31513 -100.94565 787.77930
|
|
5045.0000 -104.33656 -98.87395 5.46261 2.31898 -100.89770 800.11695
|
|
5050.0000 -104.91480 -99.60059 5.31421 2.42599 -99.56396 857.44999
|
|
5055.0000 -104.51436 -99.56337 4.95099 2.39226 -99.98445 856.02350
|
|
5060.0000 -105.01204 -100.23909 4.77295 2.36545 -100.31853 827.96972
|
|
5065.0000 -105.21621 -99.89635 5.31986 2.42905 -99.52587 878.56370
|
|
5070.0000 -105.24676 -100.99235 4.25441 2.34831 -100.53217 803.43106
|
|
5075.0000 -105.90807 -101.73819 4.16987 2.24524 -101.81675 712.42875
|
|
5080.0000 -105.28838 -99.79528 5.49310 2.36375 -100.33972 807.52740
|
|
5085.0000 -104.40974 -100.05214 4.35761 2.43636 -99.43472 871.19616
|
|
5090.0000 -104.75863 -100.36814 4.39048 2.36545 -100.31858 858.34417
|
|
5095.0000 -103.57408 -99.83208 3.74200 2.34066 -100.62748 786.72301
|
|
5100.0000 -104.03584 -99.30367 4.73217 2.47470 -98.95696 895.24826
|
|
5105.0000 -105.47415 -99.92796 5.54618 2.45031 -99.26090 897.63317
|
|
5110.0000 -104.73421 -100.36032 4.37389 2.37456 -100.20498 851.10877
|
|
5115.0000 -104.72448 -100.59039 4.13409 2.37078 -100.25216 834.92443
|
|
5120.0000 -104.16315 -99.27731 4.88584 2.44463 -99.33165 857.88455
|
|
5125.0000 -105.02223 -100.28529 4.73694 2.37645 -100.18146 818.31560
|
|
5130.0000 -104.31260 -98.76623 5.54637 2.39196 -99.98817 846.19610
|
|
5135.0000 -104.11701 -98.41145 5.70556 2.49593 -98.69227 922.23116
|
|
5140.0000 -102.39140 -97.98972 4.40168 2.52336 -98.35046 959.59506
|
|
5145.0000 -105.39174 -100.13534 5.25639 2.43109 -99.50039 913.30523
|
|
5150.0000 -104.16806 -98.62893 5.53913 2.44927 -99.27384 828.00829
|
|
5155.0000 -104.87379 -99.43706 5.43673 2.48967 -98.77032 910.40924
|
|
5160.0000 -105.01291 -99.80413 5.20879 2.38871 -100.02870 837.62423
|
|
5165.0000 -105.88444 -100.78262 5.10182 2.36496 -100.32471 838.59284
|
|
5170.0000 -105.06218 -100.88345 4.17873 2.29754 -101.16497 792.12495
|
|
5175.0000 -104.53847 -100.50219 4.03627 2.34457 -100.57881 814.70654
|
|
5180.0000 -104.30137 -100.02267 4.27870 2.34786 -100.53780 803.70040
|
|
5185.0000 -105.14860 -99.74948 5.39912 2.40014 -99.88616 817.29370
|
|
5190.0000 -105.47712 -99.47658 6.00054 2.39729 -99.92176 863.58483
|
|
5195.0000 -104.05406 -98.50609 5.54797 2.45706 -99.17680 881.83397
|
|
5200.0000 -103.36494 -98.28262 5.08231 2.49838 -98.66184 908.55514
|
|
5205.0000 -105.18050 -100.93776 4.24274 2.41674 -99.67925 846.65599
|
|
5210.0000 -105.19596 -101.49955 3.69642 2.29171 -101.23763 756.76618
|
|
5215.0000 -105.33878 -101.06247 4.27631 2.32820 -100.78280 781.25437
|
|
5220.0000 -105.43200 -100.98628 4.44572 2.35774 -100.41460 804.05668
|
|
5225.0000 -105.77285 -101.11547 4.65738 2.31434 -100.95558 777.18661
|
|
5230.0000 -105.18241 -100.76486 4.41755 2.32791 -100.78643 783.69573
|
|
5235.0000 -103.45088 -99.56573 3.88515 2.38722 -100.04716 833.66069
|
|
5240.0000 -104.92330 -100.74567 4.17763 2.36980 -100.26433 787.61557
|
|
5245.0000 -104.12129 -99.08891 5.03238 2.35537 -100.44413 786.87433
|
|
5250.0000 -103.57681 -98.39382 5.18299 2.44827 -99.28628 876.39732
|
|
MELTING PROCESS: loop number 22 T-loop= 857.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 857.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.00734 -5.91422 -3.11210
|
|
force_rgl> df(natom) 0.45771 1.20457 -2.43268
|
|
5255.0000 -104.34010 -97.90498 6.43512 2.55575 -97.94682 1007.45034
|
|
5260.0000 -103.03359 -98.70830 4.32529 2.49017 -98.76417 940.18247
|
|
5265.0000 -102.94809 -98.89058 4.05751 2.47868 -98.90728 885.34743
|
|
5270.0000 -105.00201 -99.74546 5.25654 2.46013 -99.13851 882.81280
|
|
5275.0000 -104.21662 -98.97531 5.24131 2.44866 -99.28149 886.66803
|
|
5280.0000 -105.22724 -100.24521 4.98203 2.42476 -99.57933 861.99855
|
|
5285.0000 -104.79186 -100.23934 4.55252 2.34674 -100.55168 794.26979
|
|
5290.0000 -104.86375 -100.46401 4.39974 2.38598 -100.06268 815.47878
|
|
5295.0000 -104.83358 -99.26438 5.56920 2.38789 -100.03887 809.15076
|
|
5300.0000 -104.03060 -99.32699 4.70361 2.45410 -99.21373 891.87143
|
|
5305.0000 -103.41292 -98.41605 4.99686 2.53159 -98.24794 937.20160
|
|
5310.0000 -104.47658 -100.61212 3.86446 2.43544 -99.44625 843.31078
|
|
5315.0000 -104.84921 -100.14969 4.69952 2.40146 -99.86972 830.74649
|
|
5320.0000 -103.99156 -99.20911 4.78245 2.46586 -99.06707 893.12265
|
|
5325.0000 -104.75671 -100.51241 4.24431 2.40306 -99.84975 840.43977
|
|
5330.0000 -104.57801 -99.83514 4.74287 2.39563 -99.94236 888.90202
|
|
5335.0000 -105.79874 -100.23152 5.56722 2.36846 -100.28098 864.27136
|
|
5340.0000 -104.56739 -100.34774 4.21965 2.34973 -100.51450 817.92720
|
|
5345.0000 -105.32293 -100.52148 4.80145 2.35270 -100.47750 787.19231
|
|
5350.0000 -105.50689 -101.01272 4.49417 2.41137 -99.74619 844.25518
|
|
5355.0000 -104.94610 -99.20989 5.73621 2.40809 -99.78713 867.73016
|
|
5360.0000 -103.75924 -99.01792 4.74133 2.45851 -99.15871 935.22637
|
|
5365.0000 -104.87780 -100.30372 4.57408 2.40232 -99.85908 863.92132
|
|
5370.0000 -105.12053 -99.51419 5.60633 2.39337 -99.97060 881.89963
|
|
5375.0000 -104.89603 -100.57887 4.31716 2.36666 -100.30348 845.20177
|
|
5380.0000 -104.00885 -99.55948 4.44937 2.44011 -99.38798 856.24353
|
|
5385.0000 -104.07071 -100.00764 4.06307 2.44501 -99.32690 837.68172
|
|
5390.0000 -104.15420 -99.12416 5.03004 2.45646 -99.18430 852.07943
|
|
5395.0000 -105.26086 -100.36700 4.89386 2.40143 -99.87007 870.67409
|
|
5400.0000 -105.97880 -100.51492 5.46387 2.36370 -100.34041 847.01488
|
|
5405.0000 -104.00876 -99.42842 4.58034 2.38831 -100.03363 846.36253
|
|
5410.0000 -105.49668 -99.78232 5.71436 2.41218 -99.73613 890.89196
|
|
5415.0000 -103.86983 -98.89708 4.97275 2.43998 -99.38970 900.16883
|
|
5420.0000 -105.37206 -99.94593 5.42613 2.43066 -99.50575 848.86520
|
|
5425.0000 -104.99535 -100.37433 4.62102 2.43915 -99.39998 867.47238
|
|
5430.0000 -104.82249 -99.03173 5.79076 2.36700 -100.29927 801.88511
|
|
5435.0000 -104.39656 -99.14617 5.25039 2.45539 -99.19760 908.30418
|
|
5440.0000 -103.98939 -99.27942 4.70997 2.45134 -99.24801 885.89609
|
|
5445.0000 -105.24323 -100.31333 4.92990 2.41787 -99.66527 863.32405
|
|
5450.0000 -105.81625 -100.17415 5.64210 2.34273 -100.60174 790.00914
|
|
5455.0000 -105.70053 -101.24631 4.45421 2.33696 -100.67369 812.88199
|
|
5460.0000 -105.20511 -100.66610 4.53901 2.33673 -100.67650 803.65196
|
|
5465.0000 -105.44210 -101.28704 4.15506 2.28917 -101.26930 755.78437
|
|
5470.0000 -106.23673 -101.41810 4.81863 2.35066 -100.50282 836.01088
|
|
5475.0000 -105.83226 -101.24538 4.58688 2.27900 -101.39596 745.58257
|
|
5480.0000 -104.85650 -100.56663 4.28988 2.33959 -100.64087 807.82146
|
|
5485.0000 -103.64429 -99.48095 4.16334 2.44086 -99.37864 892.59735
|
|
5490.0000 -106.07655 -100.60322 5.47333 2.35869 -100.40285 793.77623
|
|
5495.0000 -104.65132 -99.76903 4.88229 2.38433 -100.08324 861.23451
|
|
5500.0000 -104.05322 -98.58088 5.47234 2.41151 -99.74453 865.36184
|
|
MELTING PROCESS: loop number 23 T-loop= 882.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 882.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.70910 -0.80396 1.71565
|
|
force_rgl> df(natom) -1.39674 -1.10701 3.15741
|
|
5505.0000 -103.78760 -98.92008 4.86752 2.50505 -98.57869 918.83256
|
|
5510.0000 -103.66832 -100.02833 3.63999 2.44749 -99.29609 834.58331
|
|
5515.0000 -105.63899 -101.20960 4.42939 2.35428 -100.45775 811.17348
|
|
5520.0000 -105.69016 -101.20908 4.48108 2.31411 -100.95846 799.53694
|
|
5525.0000 -105.39893 -100.29720 5.10173 2.34055 -100.62889 829.32289
|
|
5530.0000 -104.48003 -99.53155 4.94848 2.36731 -100.29536 828.31675
|
|
5535.0000 -102.39626 -98.00552 4.39074 2.45394 -99.21560 859.77364
|
|
5540.0000 -104.05866 -98.78114 5.27752 2.48544 -98.82302 894.94967
|
|
5545.0000 -105.20465 -100.01926 5.18539 2.42286 -99.60307 891.34368
|
|
5550.0000 -105.56669 -100.26021 5.30647 2.35382 -100.46353 858.05121
|
|
5555.0000 -104.69544 -100.29841 4.39703 2.36777 -100.28962 857.51232
|
|
5560.0000 -104.44455 -100.01427 4.43029 2.39694 -99.92602 849.64866
|
|
5565.0000 -104.75695 -99.10427 5.65268 2.44919 -99.27480 888.90252
|
|
5570.0000 -103.62524 -99.56461 4.06063 2.48648 -98.81015 951.34638
|
|
5575.0000 -102.44953 -97.51569 4.93384 2.47382 -98.96791 876.62372
|
|
5580.0000 -104.80778 -99.68148 5.12630 2.55651 -97.93725 988.58395
|
|
5585.0000 -105.61331 -100.43969 5.17362 2.40897 -99.77609 879.31712
|
|
5590.0000 -104.27390 -100.35899 3.91491 2.38996 -100.01309 829.85306
|
|
5595.0000 -105.12742 -100.35318 4.77424 2.37995 -100.13788 826.95397
|
|
5600.0000 -103.69370 -98.46458 5.22912 2.43758 -99.41960 885.14968
|
|
5605.0000 -103.03809 -97.08929 5.94879 2.57764 -97.67392 980.63741
|
|
5610.0000 -102.43953 -97.58355 4.85598 2.60550 -97.32674 1009.60384
|
|
5615.0000 -104.07394 -98.60969 5.46425 2.51552 -98.44818 932.98818
|
|
5620.0000 -104.32926 -99.22283 5.10643 2.44917 -99.27511 853.93960
|
|
5625.0000 -104.48166 -99.75315 4.72851 2.44291 -99.35314 872.06570
|
|
5630.0000 -105.62789 -101.10674 4.52114 2.39141 -99.99502 831.77692
|
|
5635.0000 -104.02010 -99.37190 4.64820 2.33232 -100.73141 773.70916
|
|
5640.0000 -104.19751 -98.79238 5.40514 2.46294 -99.10355 897.90410
|
|
5645.0000 -102.75549 -97.48148 5.27401 2.55048 -98.01247 990.53099
|
|
5650.0000 -103.59852 -96.06074 7.53778 2.62647 -97.06542 1028.52990
|
|
5655.0000 -102.62390 -97.85429 4.76961 2.64453 -96.84029 1056.72959
|
|
5660.0000 -104.34473 -98.91421 5.43053 2.52952 -98.27366 927.18505
|
|
5665.0000 -105.14636 -100.78906 4.35730 2.35972 -100.38999 832.44915
|
|
5670.0000 -104.53105 -99.40891 5.12214 2.40960 -99.76829 855.63482
|
|
5675.0000 -103.39077 -98.93764 4.45313 2.44731 -99.29830 869.44126
|
|
5680.0000 -104.21536 -99.14347 5.07189 2.49525 -98.70082 909.96445
|
|
5685.0000 -103.93808 -98.59727 5.34081 2.47115 -99.00118 899.15032
|
|
5690.0000 -105.09541 -99.57440 5.52101 2.44386 -99.34136 884.44257
|
|
5695.0000 -106.14746 -101.88809 4.25937 2.29189 -101.23536 801.47218
|
|
5700.0000 -105.61961 -101.40098 4.21863 2.29149 -101.24030 759.18160
|
|
5705.0000 -104.84855 -99.55145 5.29710 2.38864 -100.02949 857.31692
|
|
5710.0000 -104.54925 -99.76153 4.78771 2.46951 -99.02157 924.64475
|
|
5715.0000 -104.97982 -99.74361 5.23621 2.41603 -99.68816 856.97382
|
|
5720.0000 -103.21748 -99.10362 4.11386 2.42589 -99.56521 871.43884
|
|
5725.0000 -104.34219 -99.28284 5.05935 2.51393 -98.46801 947.32835
|
|
5730.0000 -104.91713 -99.57279 5.34434 2.44273 -99.35532 883.21042
|
|
5735.0000 -104.25072 -99.20740 5.04332 2.45758 -99.17030 836.09631
|
|
5740.0000 -103.04262 -98.38520 4.65742 2.48364 -98.84545 888.60487
|
|
5745.0000 -103.71763 -97.93509 5.78254 2.55226 -97.99028 948.83133
|
|
5750.0000 -103.60652 -99.87744 3.72908 2.47447 -98.95985 878.14335
|
|
MELTING PROCESS: loop number 24 T-loop= 907.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 907.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.29680 1.15771 4.96677
|
|
force_rgl> df(natom) -2.54275 -3.19734 -2.36191
|
|
5755.0000 -103.87542 -98.33254 5.54288 2.47329 -98.97447 899.20458
|
|
5760.0000 -104.90091 -99.65821 5.24270 2.45842 -99.15978 877.49610
|
|
5765.0000 -104.31396 -98.97723 5.33673 2.47318 -98.97588 925.88448
|
|
5770.0000 -105.11567 -99.69509 5.42058 2.45460 -99.20745 925.67006
|
|
5775.0000 -105.64403 -99.71831 5.92571 2.40870 -99.77951 847.96743
|
|
5780.0000 -104.06891 -99.40539 4.66352 2.44616 -99.31257 891.46580
|
|
5785.0000 -103.87728 -98.86139 5.01589 2.46151 -99.12128 862.83633
|
|
5790.0000 -102.44722 -97.02833 5.41889 2.53223 -98.23988 959.91951
|
|
5795.0000 -103.88318 -98.10293 5.78024 2.61236 -97.24122 1039.72151
|
|
5800.0000 -103.45664 -98.55410 4.90255 2.54061 -98.13550 965.74149
|
|
5805.0000 -103.65901 -97.99279 5.66623 2.53754 -98.17367 938.77522
|
|
5810.0000 -101.28249 -96.45638 4.82611 2.56884 -97.78363 949.50357
|
|
5815.0000 -103.28744 -97.39890 5.88854 2.62729 -97.05517 1025.15739
|
|
5820.0000 -103.54101 -98.72776 4.81325 2.56407 -97.84309 1004.94642
|
|
5825.0000 -103.79481 -99.39789 4.39692 2.47458 -98.95846 924.58327
|
|
5830.0000 -104.80655 -99.61449 5.19206 2.42089 -99.62757 870.23177
|
|
5835.0000 -103.76021 -98.50381 5.25639 2.48375 -98.84417 948.41428
|
|
5840.0000 -104.94397 -100.44957 4.49439 2.41853 -99.65703 884.22658
|
|
5845.0000 -105.23605 -100.57838 4.65767 2.37318 -100.22225 799.90847
|
|
5850.0000 -105.29097 -99.72095 5.57002 2.38563 -100.06706 851.05955
|
|
5855.0000 -103.42559 -99.57513 3.85046 2.43259 -99.48172 844.14372
|
|
5860.0000 -103.99849 -99.48596 4.51253 2.43328 -99.47322 841.58426
|
|
5865.0000 -104.14053 -99.71298 4.42755 2.46501 -99.07769 887.82293
|
|
5870.0000 -103.36474 -98.09346 5.27128 2.44340 -99.34704 884.02610
|
|
5875.0000 -103.83233 -98.42308 5.40926 2.50661 -98.55924 964.39254
|
|
5880.0000 -102.79422 -97.87063 4.92358 2.50416 -98.58978 939.00934
|
|
5885.0000 -103.74852 -99.37655 4.37197 2.50946 -98.52371 933.76146
|
|
5890.0000 -104.07799 -98.86883 5.20916 2.46727 -99.04952 871.34796
|
|
5895.0000 -104.11708 -98.32749 5.78959 2.47134 -98.99881 926.05840
|
|
5900.0000 -103.79874 -98.30520 5.49354 2.49241 -98.73623 920.44141
|
|
5905.0000 -104.14331 -99.00719 5.13611 2.53309 -98.22916 919.24489
|
|
5910.0000 -104.50033 -99.65233 4.84801 2.41225 -99.73528 857.29063
|
|
5915.0000 -102.74385 -98.46044 4.28341 2.49347 -98.72304 952.82016
|
|
5920.0000 -104.15451 -98.62079 5.53373 2.52821 -98.28999 911.32903
|
|
5925.0000 -103.69519 -98.24294 5.45224 2.53348 -98.22436 951.26148
|
|
5930.0000 -103.85889 -98.82091 5.03798 2.50133 -98.62505 916.52523
|
|
5935.0000 -105.81400 -100.82081 4.99319 2.41917 -99.64906 872.07084
|
|
5940.0000 -104.69901 -99.70861 4.99040 2.37723 -100.17178 829.70616
|
|
5945.0000 -102.82422 -98.50021 4.32401 2.40836 -99.78375 877.08243
|
|
5950.0000 -104.67746 -98.88935 5.78812 2.49401 -98.71631 929.12374
|
|
5955.0000 -104.85224 -100.54625 4.30598 2.39309 -99.97400 818.95756
|
|
5960.0000 -104.77089 -99.04682 5.72407 2.42669 -99.55531 881.64545
|
|
5965.0000 -104.24327 -99.83124 4.41203 2.48788 -98.79262 940.86560
|
|
5970.0000 -104.20337 -99.34938 4.85399 2.46237 -99.11062 888.94146
|
|
5975.0000 -103.04486 -98.47579 4.56906 2.50285 -98.60612 889.14465
|
|
5980.0000 -104.03943 -99.81799 4.22144 2.44259 -99.35711 818.30790
|
|
5985.0000 -104.84596 -99.92553 4.92043 2.39295 -99.97579 817.48039
|
|
5990.0000 -104.09769 -99.29908 4.79860 2.42499 -99.57651 866.87431
|
|
5995.0000 -104.00594 -99.79434 4.21159 2.44096 -99.37749 886.48229
|
|
6000.0000 -104.85146 -99.12393 5.72753 2.44628 -99.31115 885.01037
|
|
MELTING PROCESS: loop number 25 T-loop= 932.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 932.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.52834 -2.85052 4.31191
|
|
force_rgl> df(natom) -3.34490 3.07783 1.10131
|
|
6005.0000 -104.00226 -98.36512 5.63714 2.44932 -99.27327 903.11514
|
|
6010.0000 -103.62111 -98.37796 5.24316 2.53160 -98.24775 940.18957
|
|
6015.0000 -103.59759 -98.66586 4.93173 2.55557 -97.94900 976.61866
|
|
6020.0000 -102.76382 -98.62973 4.13409 2.58771 -97.54840 975.30793
|
|
6025.0000 -104.64212 -99.39207 5.25005 2.53534 -98.20119 962.43045
|
|
6030.0000 -103.93812 -98.50998 5.42814 2.50613 -98.56525 909.84831
|
|
6035.0000 -104.93246 -99.68157 5.25090 2.42777 -99.54180 850.61780
|
|
6040.0000 -104.24918 -99.32081 4.92837 2.42654 -99.55714 887.25103
|
|
6045.0000 -104.89823 -98.92471 5.97352 2.45323 -99.22456 907.20521
|
|
6050.0000 -104.30557 -98.27796 6.02761 2.50769 -98.54570 940.80045
|
|
6055.0000 -103.88110 -98.92502 4.95608 2.50042 -98.63642 933.38448
|
|
6060.0000 -104.28597 -99.06655 5.21942 2.43460 -99.45669 892.79201
|
|
6065.0000 -104.13261 -98.84035 5.29226 2.47778 -98.91855 939.83981
|
|
6070.0000 -104.65493 -99.70198 4.95294 2.46466 -99.08206 917.03559
|
|
6075.0000 -104.26042 -99.31646 4.94396 2.49026 -98.76302 887.64990
|
|
6080.0000 -103.75820 -98.81918 4.93902 2.44098 -99.37724 836.95541
|
|
6085.0000 -103.07971 -98.15472 4.92499 2.56084 -97.88335 980.99352
|
|
6090.0000 -103.13638 -97.83950 5.29688 2.56109 -97.88019 918.87278
|
|
6095.0000 -103.61706 -99.67451 3.94255 2.47577 -98.94355 885.42855
|
|
6100.0000 -103.46876 -99.39967 4.06908 2.43594 -99.44006 846.45981
|
|
6105.0000 -104.49964 -99.40329 5.09635 2.42104 -99.62573 876.51665
|
|
6110.0000 -105.08190 -99.76556 5.31634 2.43618 -99.43697 875.28996
|
|
6115.0000 -103.90988 -99.30811 4.60176 2.41603 -99.68815 864.61404
|
|
6120.0000 -105.31574 -100.61676 4.69898 2.30840 -101.02953 784.84315
|
|
6125.0000 -104.85739 -99.26130 5.59609 2.41429 -99.70979 846.89674
|
|
6130.0000 -104.50236 -99.07030 5.43206 2.40693 -99.80157 837.89523
|
|
6135.0000 -104.66535 -100.97225 3.69311 2.45748 -99.17151 904.80906
|
|
6140.0000 -104.19358 -98.87807 5.31551 2.41699 -99.67622 834.38642
|
|
6145.0000 -103.80810 -98.05640 5.75170 2.53703 -98.18012 975.59932
|
|
6150.0000 -103.01504 -98.29609 4.71895 2.60393 -97.34631 1022.74844
|
|
6155.0000 -102.23309 -97.41694 4.81614 2.58727 -97.55388 1003.18774
|
|
6160.0000 -103.30693 -98.34206 4.96487 2.55642 -97.93846 968.43913
|
|
6165.0000 -102.38319 -97.02079 5.36240 2.57786 -97.67121 1014.51607
|
|
6170.0000 -103.70387 -98.09584 5.60803 2.64151 -96.87787 1013.50686
|
|
6175.0000 -103.74698 -98.22507 5.52191 2.52393 -98.34332 912.34875
|
|
6180.0000 -103.62705 -98.77887 4.84818 2.51971 -98.39596 922.19929
|
|
6185.0000 -104.01703 -99.22401 4.79302 2.48270 -98.85722 934.48018
|
|
6190.0000 -105.51475 -99.03238 6.48237 2.39892 -99.90134 854.40286
|
|
6195.0000 -105.83615 -100.73816 5.09799 2.41084 -99.75289 882.04714
|
|
6200.0000 -106.06060 -101.43509 4.62551 2.31685 -100.92423 813.36902
|
|
6205.0000 -104.96808 -101.02879 3.93930 2.34023 -100.63285 799.48147
|
|
6210.0000 -104.76962 -99.02116 5.74846 2.40483 -99.82770 902.59108
|
|
6215.0000 -104.21234 -98.40814 5.80420 2.50459 -98.58435 951.64298
|
|
6220.0000 -105.43266 -100.06417 5.36849 2.40604 -99.81267 877.44035
|
|
6225.0000 -105.30325 -100.43053 4.87272 2.39503 -99.94988 858.06098
|
|
6230.0000 -103.74807 -99.68653 4.06154 2.39953 -99.89382 837.89176
|
|
6235.0000 -103.88985 -97.92809 5.96176 2.48429 -98.83742 940.37761
|
|
6240.0000 -104.30885 -97.81428 6.49457 2.59036 -97.51545 981.80322
|
|
6245.0000 -104.09123 -98.94548 5.14575 2.54046 -98.13737 964.66521
|
|
6250.0000 -103.68098 -98.56542 5.11556 2.46888 -99.02942 893.52474
|
|
MELTING PROCESS: loop number 26 T-loop= 957.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 957.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.54959 1.48928 -2.55238
|
|
force_rgl> df(natom) 0.26024 0.87578 2.01378
|
|
6255.0000 -105.48436 -99.95135 5.53301 2.48467 -98.83264 942.20858
|
|
6260.0000 -103.14566 -99.00954 4.13612 2.45791 -99.16623 881.42698
|
|
6265.0000 -105.24695 -98.79164 6.45531 2.44570 -99.31834 875.05200
|
|
6270.0000 -103.77814 -98.09569 5.68245 2.52457 -98.33539 969.92778
|
|
6275.0000 -104.11279 -98.81420 5.29859 2.52305 -98.35427 951.82342
|
|
6280.0000 -103.98710 -99.84466 4.14244 2.48092 -98.87939 912.93827
|
|
6285.0000 -103.91948 -99.29569 4.62379 2.45010 -99.26355 887.01296
|
|
6290.0000 -104.10564 -98.28539 5.82025 2.48659 -98.80877 893.65522
|
|
6295.0000 -103.63069 -98.94308 4.68761 2.55354 -97.97428 951.95496
|
|
6300.0000 -104.97499 -99.88306 5.09193 2.44620 -99.31208 901.00409
|
|
6305.0000 -103.66453 -98.29537 5.36916 2.48661 -98.80843 925.41755
|
|
6310.0000 -103.02139 -98.87340 4.14799 2.47600 -98.94078 905.94110
|
|
6315.0000 -104.11699 -99.18775 4.92923 2.50992 -98.51800 957.74698
|
|
6320.0000 -102.28595 -97.08112 5.20483 2.54913 -98.02933 951.50205
|
|
6325.0000 -103.60577 -97.00989 6.59588 2.61670 -97.18716 995.15016
|
|
6330.0000 -103.84577 -98.03466 5.81111 2.52078 -98.38265 969.64000
|
|
6335.0000 -104.20756 -98.29948 5.90807 2.52761 -98.29749 984.66836
|
|
6340.0000 -103.54060 -98.56029 4.98031 2.50987 -98.51862 914.37811
|
|
6345.0000 -102.50033 -96.84416 5.65617 2.55090 -98.00725 966.45734
|
|
6350.0000 -102.90528 -96.88731 6.01797 2.67440 -96.46801 1054.18748
|
|
6355.0000 -101.83112 -95.99033 5.84079 2.64174 -96.87507 986.10273
|
|
6360.0000 -103.00212 -97.81834 5.18378 2.55759 -97.92386 967.58321
|
|
6365.0000 -104.04489 -97.71688 6.32800 2.57934 -97.65272 966.98035
|
|
6370.0000 -101.33029 -96.71325 4.61704 2.64115 -96.88243 1049.64791
|
|
6375.0000 -103.96203 -98.37019 5.59183 2.58078 -97.63478 994.24692
|
|
6380.0000 -104.45136 -99.06620 5.38516 2.49458 -98.70918 911.94021
|
|
6385.0000 -104.12187 -99.31630 4.80558 2.45632 -99.18602 859.13770
|
|
6390.0000 -104.05361 -98.38257 5.67104 2.46558 -99.07060 878.16331
|
|
6395.0000 -103.66711 -98.60602 5.06109 2.49666 -98.68324 910.12173
|
|
6400.0000 -104.83709 -98.93429 5.90280 2.43298 -99.47685 842.89961
|
|
6405.0000 -103.54193 -99.14923 4.39270 2.47002 -99.01525 933.83421
|
|
6410.0000 -102.11463 -96.66959 5.44504 2.56283 -97.85857 935.74967
|
|
6415.0000 -103.02733 -97.17473 5.85260 2.64394 -96.84766 1028.57162
|
|
6420.0000 -101.58592 -96.20667 5.37924 2.65114 -96.75788 1066.27768
|
|
6425.0000 -102.79591 -97.62255 5.17336 2.58380 -97.59714 990.11588
|
|
6430.0000 -104.51297 -97.71590 6.79707 2.59331 -97.47859 1046.09091
|
|
6435.0000 -103.79792 -97.93026 5.86766 2.51156 -98.49758 955.44572
|
|
6440.0000 -102.33987 -97.76836 4.57150 2.50505 -98.57860 917.93427
|
|
6445.0000 -103.17211 -97.91099 5.26112 2.60421 -97.34277 1019.08001
|
|
6450.0000 -102.05451 -95.15969 6.89482 2.63178 -96.99915 1040.63946
|
|
6455.0000 -100.80779 -94.98128 5.82651 2.75579 -95.45360 1078.91978
|
|
6460.0000 -104.13943 -97.60167 6.53775 2.67929 -96.40699 1024.58619
|
|
6465.0000 -102.39567 -97.05883 5.33684 2.60331 -97.35399 1012.59573
|
|
6470.0000 -103.06149 -98.23032 4.83117 2.56477 -97.83430 960.13338
|
|
6475.0000 -104.04280 -99.46153 4.58127 2.48783 -98.79324 929.11540
|
|
6480.0000 -104.33292 -99.87454 4.45837 2.42826 -99.53568 872.81388
|
|
6485.0000 -104.76506 -100.00216 4.76290 2.44857 -99.28257 900.14715
|
|
6490.0000 -104.23880 -98.99228 5.24651 2.44416 -99.33758 864.92371
|
|
6495.0000 -103.99760 -98.86561 5.13199 2.48101 -98.87825 908.76741
|
|
6500.0000 -103.45059 -98.98549 4.46510 2.49186 -98.74301 886.36780
|
|
MELTING PROCESS: loop number 27 T-loop= 982.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 982.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.29693 -1.04818 1.23540
|
|
force_rgl> df(natom) 0.58947 2.24904 -2.16887
|
|
6505.0000 -102.85712 -98.31945 4.53768 2.56715 -97.80464 946.14281
|
|
6510.0000 -102.52105 -97.08549 5.43556 2.51545 -98.44903 933.15636
|
|
6515.0000 -103.90245 -98.84535 5.05710 2.51507 -98.45372 955.90190
|
|
6520.0000 -103.79447 -97.66915 6.12532 2.49939 -98.64920 956.84605
|
|
6525.0000 -104.41895 -98.44343 5.97552 2.54025 -98.13996 975.68092
|
|
6530.0000 -103.56925 -97.66563 5.90362 2.52239 -98.36259 924.31476
|
|
6535.0000 -103.76924 -98.19773 5.57151 2.56565 -97.82341 946.23839
|
|
6540.0000 -103.73988 -98.34586 5.39401 2.54692 -98.05682 932.56050
|
|
6545.0000 -103.82468 -99.19677 4.62791 2.51708 -98.42869 933.10940
|
|
6550.0000 -104.14680 -98.00344 6.14337 2.47745 -98.92261 902.63355
|
|
6555.0000 -103.01766 -96.52047 6.49719 2.59594 -97.44584 1046.44048
|
|
6560.0000 -101.98841 -97.85485 4.13356 2.61527 -97.20496 1011.49224
|
|
6565.0000 -103.16013 -97.81822 5.34191 2.63098 -97.00910 1022.34573
|
|
6570.0000 -102.95448 -98.91695 4.03753 2.52844 -98.28717 920.52146
|
|
6575.0000 -103.85044 -99.75898 4.09147 2.45698 -99.17778 915.55309
|
|
6580.0000 -102.91400 -97.21131 5.70268 2.52578 -98.32029 959.44500
|
|
6585.0000 -103.49912 -97.52505 5.97407 2.54030 -98.13938 997.13897
|
|
6590.0000 -102.83290 -97.43643 5.39647 2.59771 -97.42386 1013.73869
|
|
6595.0000 -103.60103 -97.46525 6.13578 2.56070 -97.88510 972.65099
|
|
6600.0000 -103.05534 -96.96785 6.08749 2.55248 -97.98749 1001.42271
|
|
6605.0000 -103.38225 -97.85809 5.52417 2.66156 -96.62807 1027.07780
|
|
6610.0000 -103.46425 -96.96787 6.49638 2.59430 -97.46628 986.80408
|
|
6615.0000 -104.53158 -98.93642 5.59516 2.55063 -98.01064 959.77475
|
|
6620.0000 -105.02702 -100.17993 4.84709 2.49422 -98.71363 939.39467
|
|
6625.0000 -102.73873 -97.83161 4.90713 2.46861 -99.03281 859.08901
|
|
6630.0000 -103.76614 -97.92747 5.83866 2.55435 -97.96419 979.76072
|
|
6635.0000 -103.64938 -97.70973 5.93965 2.57959 -97.64968 982.75704
|
|
6640.0000 -102.66757 -97.65429 5.01328 2.59021 -97.51724 970.50739
|
|
6645.0000 -102.87748 -98.26189 4.61559 2.59027 -97.51654 979.43309
|
|
6650.0000 -103.78143 -97.53126 6.25017 2.57399 -97.71942 983.20749
|
|
6655.0000 -102.93990 -96.50001 6.43989 2.59026 -97.51664 991.70409
|
|
6660.0000 -103.48575 -97.52382 5.96193 2.59975 -97.39837 1005.46920
|
|
6665.0000 -104.02129 -97.78476 6.23653 2.62210 -97.11985 1020.28961
|
|
6670.0000 -101.36718 -95.90856 5.45862 2.68483 -96.33797 1065.68426
|
|
6675.0000 -103.17929 -96.94681 6.23248 2.65849 -96.66631 1016.08922
|
|
6680.0000 -100.99774 -95.81810 5.17964 2.64775 -96.80011 1043.66100
|
|
6685.0000 -102.48903 -97.25813 5.23091 2.63224 -96.99345 1006.30303
|
|
6690.0000 -104.76614 -99.76351 5.00262 2.53327 -98.22701 938.40203
|
|
6695.0000 -103.53001 -96.98133 6.54868 2.55436 -97.96406 989.17765
|
|
6700.0000 -102.26006 -97.00836 5.25170 2.60468 -97.33692 1027.66122
|
|
6705.0000 -103.51862 -97.35546 6.16316 2.64120 -96.88182 1036.37746
|
|
6710.0000 -104.16908 -97.69232 6.47677 2.55739 -97.92636 967.89139
|
|
6715.0000 -102.62512 -97.07688 5.54824 2.56308 -97.85538 990.69601
|
|
6720.0000 -101.49814 -97.30942 4.18872 2.64489 -96.83582 1068.38412
|
|
6725.0000 -103.41154 -98.42717 4.98438 2.55438 -97.96387 942.99293
|
|
6730.0000 -103.70397 -96.06647 7.63750 2.57015 -97.76729 979.79583
|
|
6735.0000 -103.15339 -97.42290 5.73048 2.62851 -97.03991 1060.37464
|
|
6740.0000 -103.96634 -97.74777 6.21857 2.62272 -97.11211 1038.07457
|
|
6745.0000 -102.51214 -95.65789 6.85425 2.67619 -96.44564 1039.62322
|
|
6750.0000 -102.09723 -96.42051 5.67672 2.70060 -96.14149 1086.45517
|
|
MELTING PROCESS: loop number 28 T-loop= 1007.0000000000000
|
|
main_MD> interactions number 28 at Temperature= 1007.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.05498 -1.18903 -0.51160
|
|
force_rgl> df(natom) -1.06248 0.27311 1.42602
|
|
6755.0000 -102.05539 -95.87661 6.17879 2.65565 -96.70171 1063.57349
|
|
6760.0000 -103.52294 -96.92800 6.59493 2.69856 -96.16682 1065.76618
|
|
6765.0000 -102.93222 -96.81302 6.11920 2.63221 -96.99385 1009.75101
|
|
6770.0000 -103.51492 -97.81618 5.69874 2.59293 -97.48341 961.27935
|
|
6775.0000 -105.68441 -99.38679 6.29761 2.50927 -98.52605 966.88495
|
|
6780.0000 -102.13731 -96.25460 5.88272 2.50009 -98.64052 924.07979
|
|
6785.0000 -102.81862 -96.54884 6.26978 2.63265 -96.98836 1014.13159
|
|
6790.0000 -103.90065 -99.20558 4.69506 2.58725 -97.55418 990.89070
|
|
6795.0000 -104.35340 -97.94076 6.41264 2.52103 -98.37951 926.96571
|
|
6800.0000 -103.52927 -97.20946 6.31981 2.58645 -97.56411 992.98516
|
|
6805.0000 -103.59313 -96.35223 7.24091 2.62350 -97.10243 1049.45431
|
|
6810.0000 -102.50385 -96.53844 5.96541 2.68377 -96.35119 1064.88486
|
|
6815.0000 -104.10928 -98.60630 5.50297 2.60827 -97.29215 984.57173
|
|
6820.0000 -103.67680 -98.55680 5.12000 2.53995 -98.14364 983.44051
|
|
6825.0000 -102.93483 -96.58829 6.34653 2.57017 -97.76700 981.34390
|
|
6830.0000 -102.54945 -97.53045 5.01900 2.56358 -97.84915 983.31967
|
|
6835.0000 -101.99115 -96.19100 5.80016 2.69875 -96.16451 1087.91387
|
|
6840.0000 -103.38192 -96.82007 6.56185 2.67679 -96.43820 1027.84799
|
|
6845.0000 -102.01426 -96.47240 5.54186 2.68558 -96.32860 1084.32747
|
|
6850.0000 -102.89620 -97.12692 5.76928 2.66041 -96.64233 1065.79447
|
|
6855.0000 -103.75561 -97.39872 6.35689 2.58544 -97.57677 1011.32219
|
|
6860.0000 -103.59420 -98.02705 5.56715 2.54264 -98.11019 941.27585
|
|
6865.0000 -103.28790 -96.73113 6.55678 2.60542 -97.32777 1008.25989
|
|
6870.0000 -103.67592 -97.39366 6.28226 2.64472 -96.83794 1019.63954
|
|
6875.0000 -103.40216 -98.05494 5.34722 2.53925 -98.15243 950.55262
|
|
6880.0000 -104.32093 -98.36391 5.95702 2.54283 -98.10776 930.98819
|
|
6885.0000 -103.96139 -97.31748 6.64391 2.50536 -98.57477 913.25516
|
|
6890.0000 -102.84305 -97.85686 4.98619 2.58524 -97.57924 975.43130
|
|
6895.0000 -103.27669 -98.87594 4.40075 2.53808 -98.16695 989.28749
|
|
6900.0000 -103.56432 -98.52371 5.04061 2.48269 -98.85734 947.05358
|
|
6905.0000 -103.04397 -97.48336 5.56061 2.56691 -97.80769 973.42317
|
|
6910.0000 -103.14924 -98.05971 5.08953 2.55450 -97.96233 970.20855
|
|
6915.0000 -103.03559 -97.06293 5.97266 2.55889 -97.90763 985.99262
|
|
6920.0000 -102.34610 -95.91943 6.42667 2.60552 -97.32653 1000.16586
|
|
6925.0000 -103.09315 -97.20478 5.88838 2.69283 -96.23832 1067.08074
|
|
6930.0000 -103.78028 -97.87718 5.90310 2.57301 -97.73159 964.64814
|
|
6935.0000 -103.97778 -96.51868 7.45910 2.62330 -97.10491 1031.61746
|
|
6940.0000 -102.36274 -97.18687 5.17587 2.64662 -96.81417 1037.87204
|
|
6945.0000 -103.04442 -97.95130 5.09312 2.56850 -97.78784 979.65325
|
|
6950.0000 -101.16616 -94.96191 6.20426 2.67421 -96.47034 1053.71761
|
|
6955.0000 -104.06306 -97.42847 6.63459 2.64008 -96.89579 1033.70355
|
|
6960.0000 -103.25706 -97.21448 6.04258 2.64781 -96.79939 1055.30877
|
|
6965.0000 -105.12918 -100.53296 4.59622 2.56014 -97.89209 958.38679
|
|
6970.0000 -104.51266 -100.58436 3.92829 2.41685 -99.67799 895.47061
|
|
6975.0000 -103.16809 -97.91646 5.25163 2.48129 -98.87473 931.85440
|
|
6980.0000 -103.26265 -95.29924 7.96340 2.64827 -96.79370 1024.43830
|
|
6985.0000 -102.96517 -96.46312 6.50205 2.70312 -96.11000 1146.44403
|
|
6990.0000 -102.40769 -96.19173 6.21595 2.65271 -96.73838 1047.92372
|
|
6995.0000 -101.69873 -94.66528 7.03345 2.69033 -96.26940 1091.88371
|
|
7000.0000 -103.24252 -96.45384 6.78868 2.69434 -96.21953 1055.09319
|
|
MELTING PROCESS: loop number 29 T-loop= 1032.0000000000000
|
|
main_MD> interactions number 29 at Temperature= 1032.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.60680 5.55620 -2.45063
|
|
force_rgl> df(natom) -2.03269 0.84304 1.28473
|
|
7005.0000 -104.45462 -98.19509 6.25953 2.56892 -97.78263 998.90420
|
|
7010.0000 -104.92629 -99.75009 5.17620 2.49117 -98.75163 939.65159
|
|
7015.0000 -104.54415 -98.28506 6.25909 2.44705 -99.30148 896.17868
|
|
7020.0000 -103.36503 -98.53668 4.82834 2.51113 -98.50287 952.64001
|
|
7025.0000 -104.86865 -100.74627 4.12239 2.46440 -99.08529 929.31261
|
|
7030.0000 -104.78430 -100.34153 4.44278 2.35885 -100.40083 779.51750
|
|
7035.0000 -104.71029 -99.29483 5.41546 2.46524 -99.07482 902.24930
|
|
7040.0000 -102.61030 -96.40406 6.20623 2.58033 -97.64045 972.20469
|
|
7045.0000 -103.11734 -97.01963 6.09771 2.67523 -96.45763 1065.70170
|
|
7050.0000 -103.91927 -98.13679 5.78248 2.59207 -97.49409 965.95838
|
|
7055.0000 -103.91662 -98.54805 5.36857 2.56015 -97.89194 974.99407
|
|
7060.0000 -102.86327 -96.08254 6.78073 2.62667 -97.06290 990.64111
|
|
7065.0000 -104.54736 -99.31104 5.23632 2.60963 -97.27520 1018.05681
|
|
7070.0000 -102.70651 -97.80954 4.89697 2.56356 -97.84942 983.95804
|
|
7075.0000 -103.74017 -99.08936 4.65082 2.55982 -97.89608 970.07109
|
|
7080.0000 -104.14831 -97.76268 6.38562 2.52071 -98.38350 959.94370
|
|
7085.0000 -102.70435 -97.65905 5.04530 2.49037 -98.76164 912.01766
|
|
7090.0000 -104.73370 -99.12100 5.61270 2.51951 -98.39845 976.02618
|
|
7095.0000 -104.00576 -97.98796 6.01779 2.54519 -98.07841 965.44358
|
|
7100.0000 -103.40598 -97.71441 5.69156 2.56207 -97.86806 948.53772
|
|
7105.0000 -103.56574 -97.02353 6.54221 2.65079 -96.76220 1078.46386
|
|
7110.0000 -102.16263 -96.49617 5.66646 2.64755 -96.80263 1034.38305
|
|
7115.0000 -103.60945 -97.73885 5.87060 2.58409 -97.59350 1010.05150
|
|
7120.0000 -101.87471 -96.43494 5.43977 2.65171 -96.75084 1023.11286
|
|
7125.0000 -102.09116 -94.74137 7.34978 2.76377 -95.35415 1126.37567
|
|
7130.0000 -102.45727 -96.58414 5.87313 2.77647 -95.19589 1124.10474
|
|
7135.0000 -102.69444 -97.09881 5.59563 2.63335 -96.97958 996.32879
|
|
7140.0000 -103.70747 -96.69716 7.01030 2.68849 -96.29244 1097.44773
|
|
7145.0000 -103.21902 -96.55479 6.66423 2.67882 -96.41294 1087.38184
|
|
7150.0000 -101.41882 -96.66534 4.75348 2.62551 -97.07737 1017.54518
|
|
7155.0000 -102.00050 -95.70920 6.29130 2.67165 -96.50229 1044.77021
|
|
7160.0000 -102.87211 -95.61455 7.25756 2.74613 -95.57404 1114.63725
|
|
7165.0000 -102.35344 -96.24671 6.10673 2.67411 -96.47155 1044.99899
|
|
7170.0000 -103.67226 -97.96169 5.71057 2.65981 -96.64986 1027.00213
|
|
7175.0000 -104.04514 -98.46212 5.58302 2.53769 -98.17188 976.40395
|
|
7180.0000 -104.42193 -98.50090 5.92104 2.53619 -98.19061 939.95700
|
|
7185.0000 -102.68034 -97.77899 4.90135 2.54937 -98.02627 973.90278
|
|
7190.0000 -102.44961 -96.08453 6.36508 2.61199 -97.24584 1034.06363
|
|
7195.0000 -101.00383 -95.07127 5.93256 2.70057 -96.14186 1097.77035
|
|
7200.0000 -102.72186 -97.04222 5.67964 2.70307 -96.11070 1117.18497
|
|
7205.0000 -101.78089 -96.33658 5.44431 2.60822 -97.29276 998.90065
|
|
7210.0000 -103.50657 -97.21941 6.28716 2.60828 -97.29208 1006.35378
|
|
7215.0000 -105.01852 -99.33431 5.68421 2.54870 -98.03469 970.31462
|
|
7220.0000 -103.32870 -97.52113 5.80757 2.46970 -99.01923 895.59813
|
|
7225.0000 -102.63248 -96.63461 5.99787 2.56753 -97.80001 954.62290
|
|
7230.0000 -103.40397 -97.58175 5.82222 2.66956 -96.52830 1097.29692
|
|
7235.0000 -103.76240 -97.91245 5.84994 2.53418 -98.21563 966.19922
|
|
7240.0000 -102.17026 -97.30578 4.86448 2.58318 -97.60484 994.11540
|
|
7245.0000 -103.40629 -97.95321 5.45308 2.58588 -97.57129 972.09527
|
|
7250.0000 -102.72580 -97.81306 4.91274 2.56425 -97.84084 995.87721
|
|
MELTING PROCESS: loop number 30 T-loop= 1057.0000000000000
|
|
main_MD> interactions number 30 at Temperature= 1057.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.56113 1.78595 2.03965
|
|
force_rgl> df(natom) -2.99184 0.54685 1.51356
|
|
7255.0000 -103.86973 -97.55658 6.31315 2.60640 -97.31550 1016.97322
|
|
7260.0000 -101.43824 -94.86137 6.57687 2.71820 -95.92214 1111.97951
|
|
7265.0000 -102.55773 -95.40080 7.15693 2.74086 -95.63963 1121.33533
|
|
7270.0000 -103.25071 -97.01606 6.23466 2.63302 -96.98370 1012.89890
|
|
7275.0000 -102.67418 -96.60343 6.07075 2.64599 -96.82212 1032.67436
|
|
7280.0000 -103.02211 -97.79805 5.22406 2.61386 -97.22246 1021.97894
|
|
7285.0000 -102.92268 -97.26779 5.65489 2.57410 -97.71807 1011.77707
|
|
7290.0000 -102.00926 -96.71253 5.29673 2.64051 -96.89032 1068.31786
|
|
7295.0000 -103.51390 -97.68494 5.82896 2.65705 -96.68427 1037.56856
|
|
7300.0000 -103.34295 -97.46906 5.87389 2.56772 -97.79761 971.52650
|
|
7305.0000 -102.86086 -97.44924 5.41162 2.57611 -97.69302 980.65575
|
|
7310.0000 -103.38258 -97.86148 5.52110 2.60825 -97.29249 974.70839
|
|
7315.0000 -103.21145 -98.45856 4.75289 2.56645 -97.81339 985.71959
|
|
7320.0000 -102.98589 -96.49294 6.49294 2.64246 -96.86608 1032.22277
|
|
7325.0000 -102.88273 -97.18906 5.69367 2.69629 -96.19515 1066.90318
|
|
7330.0000 -102.45595 -96.49286 5.96309 2.67102 -96.51015 1051.18381
|
|
7335.0000 -101.97530 -97.13600 4.83930 2.66324 -96.60710 1016.29935
|
|
7340.0000 -104.19842 -98.62859 5.56983 2.58279 -97.60981 980.14305
|
|
7345.0000 -102.06253 -95.97583 6.08669 2.62392 -97.09712 983.30326
|
|
7350.0000 -103.85713 -98.32978 5.52735 2.61038 -97.26594 990.08051
|
|
7355.0000 -103.92194 -97.82602 6.09592 2.56563 -97.82367 991.08821
|
|
7360.0000 -103.70625 -98.31391 5.39234 2.48747 -98.79775 906.10205
|
|
7365.0000 -105.06800 -98.83037 6.23763 2.46872 -99.03151 912.70441
|
|
7370.0000 -102.97158 -97.75644 5.21514 2.53327 -98.22699 968.57715
|
|
7375.0000 -102.40165 -97.30908 5.09257 2.54999 -98.01856 956.21664
|
|
7380.0000 -104.79576 -99.61648 5.17928 2.53229 -98.23912 936.91015
|
|
7385.0000 -102.52724 -95.50163 7.02561 2.57931 -97.65312 987.27748
|
|
7390.0000 -102.72856 -95.48051 7.24805 2.72542 -95.83213 1090.97045
|
|
7395.0000 -102.25225 -97.00890 5.24335 2.73199 -95.75026 1084.30865
|
|
7400.0000 -103.14909 -97.16813 5.98096 2.62332 -97.10462 1030.24077
|
|
7405.0000 -102.43999 -96.94141 5.49858 2.63550 -96.95277 1029.38647
|
|
7410.0000 -101.24697 -95.48241 5.76456 2.66485 -96.58698 1023.68071
|
|
7415.0000 -102.88283 -97.23999 5.64284 2.68790 -96.29978 1044.43450
|
|
7420.0000 -103.69450 -96.54411 7.15039 2.63648 -96.94062 1046.63571
|
|
7425.0000 -102.52282 -96.75403 5.76879 2.69361 -96.22863 1106.02206
|
|
7430.0000 -102.57171 -97.36177 5.20995 2.65823 -96.66950 1059.58088
|
|
7435.0000 -103.85005 -98.54553 5.30452 2.54559 -98.07343 952.80431
|
|
7440.0000 -103.57252 -97.82443 5.74808 2.56835 -97.78970 1029.88556
|
|
7445.0000 -104.13552 -97.94610 6.18942 2.55149 -97.99990 949.11648
|
|
7450.0000 -102.42541 -96.42868 5.99673 2.67449 -96.46682 1090.17933
|
|
7455.0000 -102.91502 -96.30035 6.61468 2.74563 -95.58026 1124.42853
|
|
7460.0000 -102.89782 -96.02829 6.86953 2.68098 -96.38595 1095.99295
|
|
7465.0000 -104.13214 -96.74162 7.39052 2.70048 -96.14293 1077.70646
|
|
7470.0000 -103.23754 -97.35634 5.88120 2.59981 -97.39760 1029.84280
|
|
7475.0000 -102.81729 -96.62570 6.19159 2.68331 -96.35692 1078.20830
|
|
7480.0000 -102.78470 -97.40517 5.37953 2.55956 -97.89930 999.01161
|
|
7485.0000 -102.67655 -96.36791 6.30863 2.64995 -96.77266 991.33854
|
|
7490.0000 -103.20081 -98.14659 5.05422 2.69195 -96.24923 1025.60826
|
|
7495.0000 -103.69114 -98.73722 4.95392 2.54709 -98.05476 923.20769
|
|
7500.0000 -103.64161 -98.64123 5.00038 2.55339 -97.97623 965.68528
|
|
MELTING PROCESS: loop number 31 T-loop= 1082.0000000000000
|
|
main_MD> interactions number 31 at Temperature= 1082.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.76175 1.37974 2.10360
|
|
force_rgl> df(natom) 0.58795 -0.79338 0.05739
|
|
7505.0000 -102.37220 -95.16141 7.21079 2.69143 -96.25568 1094.25292
|
|
7510.0000 -100.56891 -94.20590 6.36300 2.75657 -95.44391 1144.32084
|
|
7515.0000 -101.94099 -95.58608 6.35490 2.86105 -94.14169 1182.14951
|
|
7520.0000 -103.36249 -96.92818 6.43431 2.73143 -95.75722 1081.58284
|
|
7525.0000 -103.69625 -97.42687 6.26938 2.62205 -97.12050 1004.38012
|
|
7530.0000 -101.36223 -95.82552 5.53671 2.63603 -96.94618 1063.64734
|
|
7535.0000 -103.41419 -96.82548 6.58871 2.70682 -96.06395 1093.94407
|
|
7540.0000 -103.70033 -95.82507 7.87526 2.64337 -96.85474 1061.55989
|
|
7545.0000 -103.46650 -97.00752 6.45898 2.69928 -96.15790 1060.36439
|
|
7550.0000 -103.41742 -97.03967 6.37775 2.61570 -97.19962 1025.20774
|
|
7555.0000 -103.24090 -95.98139 7.25951 2.62277 -97.11146 1000.82045
|
|
7560.0000 -100.33775 -95.44006 4.89769 2.69832 -96.16992 1069.19499
|
|
7565.0000 -101.39254 -96.10716 5.28538 2.70994 -96.02507 1084.23513
|
|
7570.0000 -102.45923 -95.12960 7.32964 2.70926 -96.03356 1081.56381
|
|
7575.0000 -100.32195 -93.78492 6.53703 2.80949 -94.78427 1183.69661
|
|
7580.0000 -102.65601 -96.78315 5.87286 2.80512 -94.83882 1148.03274
|
|
7585.0000 -102.80923 -96.58021 6.22903 2.68428 -96.34484 1095.62121
|
|
7590.0000 -101.20510 -95.92372 5.28138 2.67481 -96.46293 1124.19726
|
|
7595.0000 -102.83405 -96.38669 6.44737 2.71001 -96.02422 1098.64075
|
|
7600.0000 -102.19368 -96.51523 5.67845 2.64671 -96.81315 1053.64130
|
|
7605.0000 -101.68215 -95.52762 6.15453 2.66745 -96.55458 965.05647
|
|
7610.0000 -101.92874 -95.17059 6.75815 2.80532 -94.83633 1115.88506
|
|
7615.0000 -101.90239 -96.00891 5.89348 2.80433 -94.84864 1169.41100
|
|
7620.0000 -103.05523 -95.74235 7.31288 2.76580 -95.32886 1106.18072
|
|
7625.0000 -99.61249 -94.87671 4.73579 2.80096 -94.89066 1139.33952
|
|
7630.0000 -98.99655 -92.58968 6.40687 2.84955 -94.28507 1163.20352
|
|
7635.0000 -101.85904 -94.97433 6.88471 2.85274 -94.24527 1171.64965
|
|
7640.0000 -102.06702 -96.59693 5.47009 2.74905 -95.53760 1104.85753
|
|
7645.0000 -102.20279 -96.44250 5.76029 2.67795 -96.42372 1024.81930
|
|
7650.0000 -103.81084 -97.74739 6.06345 2.57934 -97.65273 1020.54898
|
|
7655.0000 -104.66173 -98.21063 6.45110 2.51517 -98.45259 929.28501
|
|
7660.0000 -104.52299 -98.61711 5.90587 2.50440 -98.58673 926.69918
|
|
7665.0000 -105.03801 -98.34846 6.68955 2.49217 -98.73913 904.34917
|
|
7670.0000 -101.75636 -95.32882 6.42754 2.62205 -97.12043 1032.52692
|
|
7675.0000 -101.62275 -94.61816 7.00459 2.82498 -94.59130 1162.34313
|
|
7680.0000 -101.11228 -94.21450 6.89778 2.82859 -94.54625 1187.23410
|
|
7685.0000 -101.98322 -95.51483 6.46839 2.80050 -94.89640 1198.64871
|
|
7690.0000 -101.78735 -95.88044 5.90691 2.66368 -96.60166 1067.73582
|
|
7695.0000 -102.44705 -95.58739 6.85965 2.72630 -95.82119 1099.23419
|
|
7700.0000 -101.97237 -95.12931 6.84306 2.73701 -95.68767 1151.87378
|
|
7705.0000 -100.87706 -94.84672 6.03033 2.78819 -95.04977 1141.82839
|
|
7710.0000 -99.11142 -92.84371 6.26771 2.84900 -94.29188 1260.29743
|
|
7715.0000 -100.86368 -94.85477 6.00892 2.92662 -93.32448 1225.51142
|
|
7720.0000 -102.57014 -96.45760 6.11254 2.72639 -95.82008 1134.87592
|
|
7725.0000 -101.62933 -95.82290 5.80643 2.69268 -96.24022 1027.63428
|
|
7730.0000 -101.70380 -96.32931 5.37449 2.68803 -96.29818 1060.68395
|
|
7735.0000 -102.50037 -96.49620 6.00417 2.68727 -96.30760 1067.61831
|
|
7740.0000 -104.39582 -97.89200 6.50382 2.66705 -96.55963 1059.74940
|
|
7745.0000 -103.30515 -98.22230 5.08285 2.56919 -97.77928 981.75603
|
|
7750.0000 -104.51030 -98.33813 6.17217 2.54334 -98.10141 933.27566
|
|
MELTING PROCESS: loop number 32 T-loop= 1107.0000000000000
|
|
main_MD> interactions number 32 at Temperature= 1107.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.36060 0.35663 -1.11617
|
|
force_rgl> df(natom) 0.15201 -1.70726 -3.31212
|
|
7755.0000 -103.05170 -95.70841 7.34329 2.61590 -97.19712 1043.38759
|
|
7760.0000 -101.59370 -96.39800 5.19569 2.72489 -95.83877 1072.77080
|
|
7765.0000 -102.68961 -96.95132 5.73829 2.68507 -96.33499 1092.51908
|
|
7770.0000 -102.05119 -94.81248 7.23871 2.70894 -96.03748 1125.77712
|
|
7775.0000 -101.46707 -95.79332 5.67375 2.75217 -95.49871 1120.00812
|
|
7780.0000 -102.77658 -97.33049 5.44609 2.58499 -97.58240 966.54509
|
|
7785.0000 -102.64328 -93.65689 8.98639 2.81532 -94.71163 1189.29622
|
|
7790.0000 -100.62901 -93.06954 7.55947 2.88336 -93.86360 1210.51793
|
|
7795.0000 -102.48221 -95.57769 6.90452 2.76498 -95.33908 1137.51489
|
|
7800.0000 -101.66716 -94.28304 7.38412 2.76499 -95.33895 1184.83703
|
|
7805.0000 -101.77044 -94.25462 7.51582 2.78084 -95.14134 1149.70319
|
|
7810.0000 -102.41468 -97.39693 5.01775 2.68876 -96.28896 1087.18769
|
|
7815.0000 -103.18871 -96.57516 6.61355 2.64412 -96.84536 1010.67803
|
|
7820.0000 -101.70230 -94.96192 6.74038 2.73531 -95.70891 1092.53615
|
|
7825.0000 -100.72993 -94.58160 6.14833 2.80292 -94.86619 1142.00401
|
|
7830.0000 -99.84231 -93.11754 6.72477 2.92916 -93.29286 1225.02712
|
|
7835.0000 -101.68338 -95.36281 6.32057 2.87209 -94.00414 1200.05973
|
|
7840.0000 -103.52932 -97.39291 6.13641 2.60965 -97.27500 1001.53937
|
|
7845.0000 -102.98487 -95.30993 7.67494 2.73714 -95.68603 1136.77896
|
|
7850.0000 -101.63196 -94.06954 7.56242 2.80584 -94.82984 1188.05220
|
|
7855.0000 -100.41218 -93.30568 7.10650 2.92502 -93.34448 1297.66456
|
|
7860.0000 -101.98874 -95.51643 6.47230 2.75958 -95.40637 1162.66164
|
|
7865.0000 -101.37034 -95.49665 5.87369 2.77144 -95.25858 1090.38701
|
|
7870.0000 -101.46952 -94.53336 6.93617 2.82152 -94.63435 1193.20987
|
|
7875.0000 -102.21608 -94.53334 7.68275 2.83153 -94.50962 1195.05984
|
|
7880.0000 -100.59041 -94.62236 5.96805 2.74943 -95.53281 1118.00300
|
|
7885.0000 -102.04611 -95.31066 6.73544 2.79850 -94.92126 1185.56560
|
|
7890.0000 -102.79285 -96.51953 6.27332 2.73309 -95.73654 1136.87582
|
|
7895.0000 -101.72612 -95.94279 5.78334 2.67584 -96.44999 1047.73738
|
|
7900.0000 -101.47633 -94.32195 7.15438 2.77719 -95.18682 1154.74384
|
|
7905.0000 -101.64074 -95.88233 5.75841 2.85381 -94.23189 1206.55605
|
|
7910.0000 -100.91876 -94.47119 6.44757 2.76078 -95.39136 1110.07917
|
|
7915.0000 -102.06994 -94.62996 7.43998 2.81880 -94.66826 1174.65752
|
|
7920.0000 -99.06995 -92.18274 6.88721 2.92383 -93.35924 1297.03626
|
|
7925.0000 -99.52452 -92.97003 6.55449 2.99625 -92.45671 1282.04871
|
|
7930.0000 -101.43256 -94.48053 6.95203 2.90972 -93.53514 1208.33003
|
|
7935.0000 -102.24484 -95.80989 6.43495 2.85121 -94.26429 1207.04639
|
|
7940.0000 -104.53071 -97.56889 6.96182 2.68249 -96.36714 1067.47783
|
|
7945.0000 -102.31757 -94.90955 7.40801 2.67486 -96.46223 1097.59471
|
|
7950.0000 -102.70903 -94.95762 7.75141 2.81107 -94.76464 1178.89566
|
|
7955.0000 -102.41823 -95.08307 7.33516 2.81259 -94.74570 1175.79089
|
|
7960.0000 -102.55442 -95.48035 7.07408 2.78516 -95.08754 1171.27485
|
|
7965.0000 -103.59201 -97.55702 6.03499 2.61559 -97.20099 1036.49156
|
|
7970.0000 -102.59018 -96.80533 5.78485 2.57583 -97.69651 978.38392
|
|
7975.0000 -103.35379 -97.25527 6.09851 2.61439 -97.21589 1023.13716
|
|
7980.0000 -102.76022 -96.53447 6.22574 2.69407 -96.22284 1082.97510
|
|
7985.0000 -101.06716 -94.59511 6.47204 2.72789 -95.80134 1137.25894
|
|
7990.0000 -103.12284 -97.07631 6.04654 2.73242 -95.74484 1082.10228
|
|
7995.0000 -101.89709 -96.18077 5.71632 2.63805 -96.92106 1040.20823
|
|
8000.0000 -102.23988 -95.76986 6.47002 2.75552 -95.45698 1130.64791
|
|
MELTING PROCESS: loop number 33 T-loop= 1132.0000000000000
|
|
main_MD> interactions number 33 at Temperature= 1132.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.39315 -1.02933 -2.00985
|
|
force_rgl> df(natom) 0.03584 1.42699 -1.74501
|
|
8005.0000 -101.14360 -94.41129 6.73231 2.78259 -95.11960 1151.81026
|
|
8010.0000 -101.74871 -95.17220 6.57651 2.89388 -93.73259 1222.21160
|
|
8015.0000 -102.16918 -95.58258 6.58661 2.73602 -95.69997 1123.72523
|
|
8020.0000 -101.49127 -96.53419 4.95708 2.67946 -96.40492 1025.84679
|
|
8025.0000 -101.61380 -95.35348 6.26031 2.66928 -96.53184 1002.83059
|
|
8030.0000 -102.90631 -96.79719 6.10912 2.70256 -96.11708 1080.80568
|
|
8035.0000 -103.22185 -97.21336 6.00848 2.64460 -96.83944 1087.05124
|
|
8040.0000 -103.26163 -97.58388 5.67775 2.60702 -97.30774 1013.19661
|
|
8045.0000 -102.64795 -97.35441 5.29355 2.57811 -97.66803 1013.88073
|
|
8050.0000 -100.75811 -94.34642 6.41169 2.73402 -95.72490 1080.32456
|
|
8055.0000 -102.41590 -96.73825 5.67766 2.79465 -94.96927 1146.09902
|
|
8060.0000 -101.76451 -94.89159 6.87292 2.70720 -96.05914 1041.20039
|
|
8065.0000 -102.22832 -94.86004 7.36827 2.78840 -95.04719 1150.42480
|
|
8070.0000 -100.70223 -94.83693 5.86530 2.83659 -94.44656 1185.00153
|
|
8075.0000 -101.37659 -95.26758 6.10901 2.88684 -93.82024 1252.89245
|
|
8080.0000 -102.08356 -94.07214 8.01142 2.81626 -94.69992 1154.09142
|
|
8085.0000 -102.31355 -94.88586 7.42768 2.84140 -94.38663 1193.75764
|
|
8090.0000 -100.53395 -94.00351 6.53044 2.84770 -94.30810 1220.41844
|
|
8095.0000 -99.89343 -92.94926 6.94416 2.91296 -93.49472 1278.00814
|
|
8100.0000 -100.07398 -94.07682 5.99717 2.91580 -93.45931 1226.51663
|
|
8105.0000 -102.18643 -95.74624 6.44019 2.76483 -95.34095 1143.94521
|
|
8110.0000 -101.95791 -95.00800 6.94991 2.75497 -95.46387 1098.13957
|
|
8115.0000 -100.14872 -93.92670 6.22202 2.82212 -94.62695 1138.53351
|
|
8120.0000 -101.63321 -96.53141 5.10180 2.81917 -94.66365 1175.00183
|
|
8125.0000 -102.79684 -95.87270 6.92415 2.64757 -96.80238 1058.63507
|
|
8130.0000 -102.70222 -96.37623 6.32599 2.70693 -96.06254 1112.24377
|
|
8135.0000 -102.62021 -96.23743 6.38278 2.69319 -96.23376 1068.39548
|
|
8140.0000 -103.60805 -98.09114 5.51691 2.65723 -96.68195 1079.48723
|
|
8145.0000 -101.17995 -95.82326 5.35669 2.66449 -96.59146 1048.41641
|
|
8150.0000 -101.80261 -95.22427 6.57834 2.75142 -95.50807 1127.75389
|
|
8155.0000 -103.17677 -97.46238 5.71439 2.64133 -96.88020 1042.49432
|
|
8160.0000 -101.87950 -96.12329 5.75621 2.68878 -96.28875 1083.75546
|
|
8165.0000 -102.18384 -96.63154 5.55230 2.70668 -96.06565 1077.97282
|
|
8170.0000 -100.55675 -93.92327 6.63349 2.74020 -95.64793 1130.14825
|
|
8175.0000 -103.33011 -95.97123 7.35888 2.77759 -95.18191 1121.96069
|
|
8180.0000 -102.70288 -96.99341 5.70947 2.70554 -96.07984 1097.35328
|
|
8185.0000 -103.00252 -96.09688 6.90563 2.67361 -96.47778 1056.66069
|
|
8190.0000 -101.90249 -95.64388 6.25861 2.66580 -96.57518 1076.13954
|
|
8195.0000 -102.80369 -96.35779 6.44590 2.70340 -96.10653 1069.91893
|
|
8200.0000 -101.80302 -95.86147 5.94155 2.73484 -95.71470 1099.83116
|
|
8205.0000 -102.67825 -95.66075 7.01750 2.72839 -95.79505 1117.52013
|
|
8210.0000 -101.76534 -94.58215 7.18319 2.77953 -95.15767 1163.89526
|
|
8215.0000 -101.35900 -95.57724 5.78176 2.77227 -95.24819 1151.92628
|
|
8220.0000 -102.74342 -95.98538 6.75805 2.74161 -95.63037 1108.91975
|
|
8225.0000 -103.37741 -96.15895 7.21846 2.64896 -96.78510 1020.09596
|
|
8230.0000 -102.39866 -95.20229 7.19637 2.69384 -96.22566 1081.84630
|
|
8235.0000 -101.61512 -95.00333 6.61179 2.80433 -94.84859 1141.47258
|
|
8240.0000 -102.16018 -96.35460 5.80559 2.69814 -96.17215 1040.72006
|
|
8245.0000 -102.70930 -97.29894 5.41036 2.66283 -96.61218 1038.91556
|
|
8250.0000 -103.22091 -96.37757 6.84334 2.63399 -96.97169 999.56679
|
|
MELTING PROCESS: loop number 34 T-loop= 1157.0000000000000
|
|
main_MD> interactions number 34 at Temperature= 1157.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.50347 -1.42373 -2.50297
|
|
force_rgl> df(natom) 1.43551 -2.66670 -0.02957
|
|
8255.0000 -101.30844 -95.00577 6.30267 2.76373 -95.35469 1142.85812
|
|
8260.0000 -101.05529 -94.72355 6.33175 2.79855 -94.92064 1186.55846
|
|
8265.0000 -101.53918 -94.29318 7.24600 2.77915 -95.16251 1176.06365
|
|
8270.0000 -100.51997 -93.65072 6.86925 2.88453 -93.84912 1265.76714
|
|
8275.0000 -101.28721 -92.79277 8.49444 2.89632 -93.70208 1275.67175
|
|
8280.0000 -102.41554 -95.76120 6.65435 2.83305 -94.49063 1221.23611
|
|
8285.0000 -101.23433 -93.63910 7.59523 2.79094 -95.01553 1129.31415
|
|
8290.0000 -101.21083 -94.43541 6.77542 2.83935 -94.41220 1154.56258
|
|
8295.0000 -102.23788 -95.41376 6.82411 2.80025 -94.89952 1169.01636
|
|
8300.0000 -101.54122 -93.95204 7.58918 2.76141 -95.38358 1144.12522
|
|
8305.0000 -100.13351 -92.74539 7.38812 2.89281 -93.74584 1220.33134
|
|
8310.0000 -101.40986 -94.62027 6.78959 2.93681 -93.19743 1249.68383
|
|
8315.0000 -100.69369 -94.00329 6.69040 2.78383 -95.10409 1145.25107
|
|
8320.0000 -101.72164 -94.92083 6.80081 2.83582 -94.45620 1183.43485
|
|
8325.0000 -101.81194 -95.06612 6.74581 2.77358 -95.23185 1126.13728
|
|
8330.0000 -99.28125 -92.91207 6.36918 2.84523 -94.33883 1178.07202
|
|
8335.0000 -102.32204 -95.19352 7.12852 2.88800 -93.80585 1230.42718
|
|
8340.0000 -102.12629 -95.93794 6.18835 2.75009 -95.52464 1121.09148
|
|
8345.0000 -102.16536 -95.67660 6.48876 2.80566 -94.83207 1178.51673
|
|
8350.0000 -101.72919 -94.56997 7.15923 2.85060 -94.27195 1200.63639
|
|
8355.0000 -101.17730 -93.82060 7.35670 2.87108 -94.01676 1207.98103
|
|
8360.0000 -102.15327 -95.49770 6.65558 2.84831 -94.30046 1162.64656
|
|
8365.0000 -100.37823 -94.12155 6.25668 2.83194 -94.50450 1188.57575
|
|
8370.0000 -101.37610 -94.20557 7.17053 2.83255 -94.49689 1152.59819
|
|
8375.0000 -101.10731 -92.11415 8.99316 2.86702 -94.06731 1261.38754
|
|
8380.0000 -100.41023 -92.39154 8.01868 2.96271 -92.87471 1300.74653
|
|
8385.0000 -103.02699 -94.57122 8.45577 2.74472 -95.59162 1133.72742
|
|
8390.0000 -100.12096 -93.88718 6.23378 2.82839 -94.54879 1187.56057
|
|
8395.0000 -101.46462 -94.40788 7.05674 2.88061 -93.89798 1206.91403
|
|
8400.0000 -101.74598 -95.59550 6.15047 2.78241 -95.12178 1167.24218
|
|
8405.0000 -101.89803 -95.88766 6.01037 2.63678 -96.93689 1060.51728
|
|
8410.0000 -102.82115 -97.91201 4.90914 2.73830 -95.67154 1143.29267
|
|
8415.0000 -102.71433 -97.12945 5.58488 2.59985 -97.39711 1020.27927
|
|
8420.0000 -100.88130 -94.44651 6.43479 2.69888 -96.16287 1144.04589
|
|
8425.0000 -101.85627 -96.03810 5.81818 2.80255 -94.87081 1146.54485
|
|
8430.0000 -99.96156 -93.18712 6.77444 2.87412 -93.97875 1193.08205
|
|
8435.0000 -100.12735 -94.05984 6.06751 2.91247 -93.50085 1279.75346
|
|
8440.0000 -101.35054 -94.88127 6.46927 2.86278 -94.12011 1190.90398
|
|
8445.0000 -100.71433 -95.28726 5.42708 2.86842 -94.04985 1194.48680
|
|
8450.0000 -102.61278 -95.82106 6.79172 2.76157 -95.38161 1126.77278
|
|
8455.0000 -102.20031 -95.99128 6.20903 2.69566 -96.20298 1114.49846
|
|
8460.0000 -103.20936 -96.66941 6.53995 2.71592 -95.95054 1074.29196
|
|
8465.0000 -101.43452 -95.84882 5.58570 2.73207 -95.74927 1095.01690
|
|
8470.0000 -101.67434 -95.30320 6.37114 2.78980 -95.02967 1169.94306
|
|
8475.0000 -100.38696 -93.80327 6.58369 2.79457 -94.97023 1174.10170
|
|
8480.0000 -101.90467 -95.61872 6.28596 2.75575 -95.45409 1148.65287
|
|
8485.0000 -103.17291 -97.03962 6.13329 2.65897 -96.66030 1050.49101
|
|
8490.0000 -101.80063 -96.17561 5.62502 2.68493 -96.33673 1026.34402
|
|
8495.0000 -99.63894 -93.08786 6.55108 2.79115 -95.01285 1200.45562
|
|
8500.0000 -101.84748 -95.87544 5.97204 2.76106 -95.38795 1177.91140
|
|
MELTING PROCESS: loop number 35 T-loop= 1182.0000000000000
|
|
main_MD> interactions number 35 at Temperature= 1182.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.08172 1.07565 0.72108
|
|
force_rgl> df(natom) -0.08806 -2.82664 -1.54592
|
|
8505.0000 -98.94374 -92.54011 6.40364 2.86931 -94.03870 1236.05723
|
|
8510.0000 -101.30555 -93.27786 8.02769 2.91706 -93.44365 1274.10939
|
|
8515.0000 -100.64999 -92.25600 8.39398 2.87705 -93.94235 1208.59178
|
|
8520.0000 -100.29968 -93.79569 6.50399 2.85523 -94.21428 1184.21417
|
|
8525.0000 -99.55692 -91.07249 8.48443 2.95138 -93.01592 1309.68839
|
|
8530.0000 -101.03126 -93.11427 7.91699 2.99002 -92.53437 1361.67125
|
|
8535.0000 -101.63511 -95.65510 5.98002 2.81866 -94.67001 1195.50694
|
|
8540.0000 -102.50889 -95.71333 6.79556 2.73655 -95.69342 1077.55860
|
|
8545.0000 -100.93633 -95.01021 5.92612 2.76036 -95.39664 1132.80720
|
|
8550.0000 -100.52965 -94.66339 5.86626 2.85839 -94.17488 1119.78043
|
|
8555.0000 -98.51655 -91.97493 6.54162 2.96011 -92.90712 1232.80279
|
|
8560.0000 -101.60350 -94.12055 7.48295 2.97443 -92.72860 1279.21557
|
|
8565.0000 -102.24354 -95.78601 6.45753 2.78685 -95.06653 1124.48922
|
|
8570.0000 -101.38797 -94.86704 6.52093 2.73856 -95.66838 1148.25492
|
|
8575.0000 -99.58478 -93.89601 5.68877 2.78376 -95.10499 1182.65242
|
|
8580.0000 -101.18166 -95.38431 5.79734 2.83238 -94.49905 1206.88278
|
|
8585.0000 -102.85439 -96.46084 6.39355 2.68992 -96.27460 1037.20374
|
|
8590.0000 -101.33419 -93.61177 7.72243 2.84336 -94.36223 1226.62955
|
|
8595.0000 -100.24884 -93.97291 6.27593 2.87858 -93.92327 1267.11333
|
|
8600.0000 -104.43033 -96.91103 7.51930 2.78319 -95.11212 1162.67564
|
|
8605.0000 -101.08844 -92.88147 8.20697 2.78864 -95.04416 1167.65782
|
|
8610.0000 -100.16535 -92.61685 7.54850 2.89985 -93.65807 1244.24928
|
|
8615.0000 -100.94520 -94.34316 6.60204 2.88959 -93.78599 1195.01695
|
|
8620.0000 -101.18859 -92.95075 8.23785 2.90124 -93.64082 1225.54071
|
|
8625.0000 -101.49983 -94.67341 6.82642 2.87523 -93.96495 1251.57575
|
|
8630.0000 -102.38166 -96.11084 6.27082 2.75331 -95.48454 1154.74235
|
|
8635.0000 -102.53441 -95.95186 6.58255 2.71619 -95.94709 1109.09071
|
|
8640.0000 -102.66720 -97.82002 4.84718 2.56473 -97.83490 1003.45881
|
|
8645.0000 -100.99566 -95.72695 5.26872 2.65349 -96.72856 1081.86627
|
|
8650.0000 -102.56054 -94.60440 7.95614 2.79560 -94.95738 1189.31319
|
|
8655.0000 -100.25621 -92.92140 7.33481 2.90693 -93.56983 1251.35350
|
|
8660.0000 -100.26049 -93.83720 6.42329 2.88138 -93.88832 1247.21513
|
|
8665.0000 -103.59713 -95.67873 7.91840 2.80451 -94.84643 1182.70967
|
|
8670.0000 -103.42025 -97.11026 6.30999 2.69164 -96.25311 1074.89598
|
|
8675.0000 -101.01528 -95.92107 5.09422 2.64659 -96.81461 1061.01360
|
|
8680.0000 -101.59204 -95.35876 6.23328 2.73937 -95.65824 1140.39641
|
|
8685.0000 -103.03461 -95.93437 7.10024 2.78910 -95.03846 1169.68953
|
|
8690.0000 -101.66627 -94.64182 7.02446 2.78202 -95.12663 1141.52259
|
|
8695.0000 -102.75713 -95.90822 6.84891 2.74319 -95.61058 1114.05754
|
|
8700.0000 -100.42774 -93.54658 6.88117 2.83995 -94.40469 1219.17580
|
|
8705.0000 -100.89237 -93.03966 7.85272 2.96688 -92.82276 1286.23950
|
|
8710.0000 -100.59061 -94.86788 5.72273 2.89048 -93.77485 1217.88223
|
|
8715.0000 -101.87283 -94.98985 6.88299 2.86920 -94.04009 1244.55626
|
|
8720.0000 -102.64576 -95.09084 7.55492 2.77497 -95.21460 1097.81141
|
|
8725.0000 -102.02094 -94.05144 7.96950 2.82674 -94.56935 1173.22452
|
|
8730.0000 -101.34965 -94.85636 6.49329 2.82334 -94.61167 1166.06880
|
|
8735.0000 -101.44208 -95.11845 6.32363 2.76766 -95.30570 1140.86508
|
|
8740.0000 -101.13158 -94.68998 6.44160 2.79459 -94.97005 1149.02606
|
|
8745.0000 -101.35916 -94.24068 7.11848 2.84261 -94.37157 1154.56163
|
|
8750.0000 -100.76363 -93.67646 7.08717 2.84475 -94.34488 1188.03444
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 8 [min], 4.6248144 [s].
|
|
main_MD> Deallocating global variables
|