494 lines
47 KiB
Plaintext
494 lines
47 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: melting
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Read_input> Process caloric with a T-change of 100.00000000000000 [K] and a rate of 3.9999999999999997E+023 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoMelt_38.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 = 38 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 400
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main_MD> Size of nv and nvoiz: 38 3800
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main_MD> Size of nv and nvoiz: 38 3800
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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 = 38
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 0.12133949044766536 0.11946246717835562 -8.4475154182504675E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33276677843896357 0.34325793717833597 0.31926696340979960 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.95324 0.63855 3.57096
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force_rgl> df(natom) -0.05432 -1.20899 -2.19415
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preparo> THERMALIZATION PROCESS AT 313.20749728008883
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -91.880330630884458 1.9123113895941919 -93.792642020478652 3.9147563862267218E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for melting
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 8
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MELTING PROCESS: loop number 1 T-loop= 411.00000000000000
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main_MD> interactions number 1 at Temperature= 411.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.78495 2.17671 0.31432
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force_rgl> df(natom) 1.48788 -0.67227 0.91472
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5.0000 -93.44727 -91.87479 1.57249 1.81676 -91.56534 410.62359
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10.0000 -93.45455 -91.46739 1.98716 1.78918 -91.87715 387.28153
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15.0000 -93.84994 -91.75527 2.09467 1.81331 -91.60438 404.72622
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20.0000 -93.39087 -91.77061 1.62026 1.83832 -91.32164 423.02405
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25.0000 -93.46098 -91.45944 2.00154 1.81260 -91.61241 388.39515
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30.0000 -93.86214 -91.82023 2.04191 1.80599 -91.68715 372.60154
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35.0000 -93.70331 -91.77620 1.92711 1.80724 -91.67303 389.46763
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40.0000 -93.57926 -91.29211 2.28715 1.82263 -91.49909 411.61966
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45.0000 -93.31102 -91.55857 1.75245 1.82644 -91.45598 419.56306
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50.0000 -93.00417 -91.06538 1.93879 1.81602 -91.57375 407.16811
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55.0000 -93.54086 -91.20945 2.33141 1.83529 -91.35597 434.89313
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60.0000 -93.62660 -91.60290 2.02370 1.83207 -91.39231 422.76869
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65.0000 -93.86028 -91.82004 2.04025 1.80558 -91.69180 388.12108
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70.0000 -93.38118 -91.51705 1.86412 1.80982 -91.64381 383.81557
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75.0000 -93.03887 -91.02239 2.01649 1.83229 -91.38986 398.03214
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80.0000 -92.96238 -90.90325 2.05913 1.86681 -90.99965 438.17047
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85.0000 -92.91271 -90.83736 2.07535 1.88074 -90.84223 460.70426
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90.0000 -92.86445 -91.12596 1.73848 1.86997 -90.96395 449.94622
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95.0000 -93.50684 -91.53469 1.97216 1.83932 -91.31040 429.88312
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100.0000 -93.59826 -91.46112 2.13714 1.84439 -91.25308 435.48178
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105.0000 -93.20975 -91.70115 1.50860 1.80732 -91.67209 384.81601
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110.0000 -92.87394 -90.99154 1.88239 1.86415 -91.02978 435.75554
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115.0000 -93.24722 -91.35298 1.89424 1.86295 -91.04326 438.06403
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120.0000 -93.40845 -91.51807 1.89038 1.82152 -91.51160 392.54640
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125.0000 -93.34952 -91.59114 1.75838 1.81298 -91.60813 399.31816
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130.0000 -93.89512 -91.73003 2.16509 1.80901 -91.65295 403.91927
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135.0000 -93.98277 -92.19162 1.79115 1.75353 -92.28011 355.64653
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140.0000 -93.74671 -91.75667 1.99005 1.77738 -92.01052 382.64025
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145.0000 -93.69305 -91.52999 2.16306 1.81878 -91.54254 423.12397
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150.0000 -93.76096 -91.52547 2.23548 1.81116 -91.62864 416.71050
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155.0000 -93.73933 -91.47182 2.26751 1.83718 -91.33460 431.37897
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160.0000 -93.74809 -91.62742 2.12067 1.82089 -91.51869 404.05230
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165.0000 -93.79672 -91.87631 1.92041 1.79572 -91.80318 393.84276
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170.0000 -93.54691 -91.63496 1.91196 1.77426 -92.04576 352.43743
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175.0000 -94.01607 -92.65072 1.36536 1.77900 -91.99221 364.28633
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180.0000 -93.86340 -91.89430 1.96909 1.76309 -92.17198 359.86790
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185.0000 -93.39628 -91.27274 2.12354 1.79017 -91.86597 379.50917
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190.0000 -93.71275 -91.47353 2.23922 1.84038 -91.29837 444.42216
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195.0000 -93.75292 -91.58432 2.16860 1.80744 -91.67071 402.63281
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200.0000 -93.26014 -91.23877 2.02137 1.82513 -91.47079 439.98430
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205.0000 -93.37385 -91.83866 1.53520 1.84273 -91.27189 449.58999
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210.0000 -93.57696 -91.35036 2.22660 1.82414 -91.48191 418.42899
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215.0000 -94.01605 -92.25028 1.76577 1.78495 -91.92495 381.95508
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220.0000 -93.78335 -92.22620 1.55714 1.76623 -92.13652 370.43143
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225.0000 -93.86936 -91.99479 1.87457 1.78439 -91.93128 381.22593
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230.0000 -93.86304 -92.19469 1.66835 1.77836 -91.99947 382.58583
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235.0000 -93.53749 -91.45965 2.07784 1.81970 -91.53210 427.60990
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240.0000 -93.93230 -91.81374 2.11856 1.81275 -91.61067 415.34118
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245.0000 -93.36605 -91.44211 1.92394 1.80794 -91.66502 394.89646
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250.0000 -93.50293 -91.43099 2.07194 1.84041 -91.29808 440.20790
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MELTING PROCESS: loop number 2 T-loop= 511.00000000000000
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main_MD> interactions number 2 at Temperature= 511.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.07733 0.13295 -0.79940
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force_rgl> df(natom) -2.64689 -0.22965 -2.24571
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255.0000 -93.46893 -91.34770 2.12123 1.86722 -90.99505 465.22020
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260.0000 -93.12959 -90.30518 2.82441 1.88918 -90.74683 491.62089
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265.0000 -93.39937 -91.11382 2.28555 1.87159 -90.94566 481.71496
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270.0000 -92.89920 -91.13730 1.76190 1.86333 -91.03901 473.66195
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275.0000 -92.81139 -89.94305 2.86834 1.90121 -90.61090 495.00204
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280.0000 -92.44968 -89.60426 2.84542 1.95112 -90.04678 546.00710
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285.0000 -93.07178 -90.47248 2.59930 1.96686 -89.86886 567.12051
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290.0000 -93.26393 -90.97762 2.28630 1.90678 -90.54788 500.33465
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295.0000 -93.19705 -90.45515 2.74190 1.89835 -90.64317 486.47086
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300.0000 -93.43217 -91.01169 2.42048 1.88441 -90.80075 478.00987
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305.0000 -92.61876 -89.75910 2.85966 1.92495 -90.34252 490.58292
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310.0000 -92.51662 -89.58235 2.93427 1.98920 -89.61633 547.04153
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315.0000 -91.80911 -89.53441 2.27470 1.99997 -89.49455 551.96465
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320.0000 -91.87707 -89.03526 2.84180 2.01129 -89.36660 577.16600
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325.0000 -93.12048 -90.79202 2.32846 1.94551 -90.11016 519.22913
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330.0000 -92.02366 -89.55881 2.46485 1.93618 -90.21562 505.93862
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335.0000 -92.68102 -89.98830 2.69273 1.97352 -89.79349 529.43727
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340.0000 -92.68346 -89.86090 2.82255 1.94990 -90.06050 521.45163
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345.0000 -92.99899 -90.07796 2.92103 1.96972 -89.83654 551.28045
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350.0000 -92.26730 -89.26983 2.99747 1.97619 -89.76332 572.29538
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355.0000 -92.84073 -90.19187 2.64886 1.97034 -89.82948 542.99006
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360.0000 -91.97874 -89.47874 2.50000 1.96643 -89.87367 516.90716
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365.0000 -92.82480 -90.59074 2.23405 1.93432 -90.23656 495.88319
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370.0000 -92.71019 -89.90786 2.80233 1.92004 -90.39799 480.87424
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375.0000 -92.37835 -89.84532 2.53303 1.95536 -89.99876 526.43503
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380.0000 -92.18654 -89.54826 2.63829 1.97662 -89.75852 553.48053
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385.0000 -92.98047 -90.54249 2.43798 1.96689 -89.86851 531.19222
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390.0000 -92.61380 -89.90983 2.70397 1.93848 -90.18957 509.98345
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395.0000 -93.00603 -90.02107 2.98496 1.94888 -90.07208 506.74290
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400.0000 -92.54667 -89.95618 2.59049 1.93213 -90.26137 497.94149
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405.0000 -93.30302 -90.91074 2.39228 1.93405 -90.23967 494.49015
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410.0000 -93.53213 -90.95027 2.58186 1.87775 -90.87604 443.38864
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415.0000 -92.77303 -90.56321 2.20982 1.87699 -90.88465 452.53530
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420.0000 -93.04290 -90.59056 2.45235 1.89966 -90.62834 488.31319
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425.0000 -92.88984 -90.24453 2.64532 1.92199 -90.37603 503.59684
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430.0000 -92.48675 -90.06386 2.42289 1.93321 -90.24914 500.30132
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435.0000 -92.86709 -90.30993 2.55716 1.96140 -89.93049 537.74379
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440.0000 -92.42022 -89.60821 2.81201 1.96676 -89.86990 555.67008
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445.0000 -92.66526 -90.23096 2.43430 1.95080 -90.05030 524.46426
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450.0000 -92.62614 -89.98156 2.64458 1.95721 -89.97787 515.78078
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455.0000 -91.78221 -89.16674 2.61547 1.99744 -89.52314 554.38185
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460.0000 -92.72401 -89.59986 3.12415 1.97320 -89.79716 554.44897
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465.0000 -92.33382 -90.12893 2.20489 1.96037 -89.94216 537.91285
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470.0000 -93.73351 -91.07311 2.66040 1.92146 -90.38195 519.87771
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475.0000 -93.31751 -90.43089 2.88662 1.92544 -90.33703 516.72910
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480.0000 -93.08583 -90.32485 2.76098 1.92409 -90.35229 520.44167
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485.0000 -93.10645 -90.29699 2.80946 1.96821 -89.85356 529.42737
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490.0000 -92.98503 -91.05561 1.92941 1.89923 -90.63325 476.63712
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495.0000 -92.87365 -90.43167 2.44198 1.89325 -90.70088 469.32887
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500.0000 -92.98543 -90.49472 2.49070 1.91544 -90.45006 509.39545
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MELTING PROCESS: loop number 3 T-loop= 611.00000000000000
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main_MD> interactions number 3 at Temperature= 611.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.58272 0.98966 1.70793
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force_rgl> df(natom) 0.30190 -0.54058 0.04546
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505.0000 -92.25066 -90.02209 2.22857 1.99174 -89.58756 564.56091
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510.0000 -92.55739 -89.81884 2.73855 1.94648 -90.09918 536.97904
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515.0000 -91.95639 -88.48367 3.47272 2.03278 -89.12379 611.80121
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520.0000 -92.38738 -89.42431 2.96307 1.99420 -89.55975 590.56159
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525.0000 -92.60882 -89.28870 3.32012 2.02133 -89.25312 600.89842
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530.0000 -92.52992 -89.07857 3.45134 2.06652 -88.74239 625.72522
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535.0000 -91.17302 -88.36325 2.80977 2.09696 -88.39832 637.45723
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540.0000 -91.09637 -87.83085 3.26552 2.12535 -88.07746 612.34954
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545.0000 -91.39657 -87.73629 3.66028 2.15564 -87.73501 700.99764
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550.0000 -91.88331 -88.65186 3.23145 2.11430 -88.20230 647.71607
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555.0000 -92.12261 -89.40321 2.71940 2.07094 -88.69242 597.65501
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560.0000 -91.63754 -88.62702 3.01052 2.07205 -88.67988 634.93755
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565.0000 -91.86372 -88.49905 3.36467 2.08365 -88.54873 646.33137
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570.0000 -91.97676 -88.89188 3.08488 2.08126 -88.57576 639.09474
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575.0000 -91.18124 -88.41182 2.76942 2.10224 -88.33864 674.23529
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580.0000 -92.58596 -89.03107 3.55489 2.05343 -88.89030 630.77834
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585.0000 -91.82342 -89.06522 2.75820 2.01096 -89.37031 578.47697
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590.0000 -92.14580 -88.74745 3.39836 2.05635 -88.85733 569.22303
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595.0000 -91.95809 -89.86666 2.09144 2.00519 -89.43554 569.59803
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600.0000 -92.19511 -89.18881 3.00630 2.00351 -89.45459 591.26298
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605.0000 -91.14486 -88.70863 2.43623 2.06154 -88.79872 651.78721
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610.0000 -91.34277 -88.20633 3.13644 2.08312 -88.55469 613.71683
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615.0000 -91.60410 -88.22003 3.38407 2.10665 -88.28878 652.99015
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620.0000 -91.24557 -88.28879 2.95678 2.12194 -88.11596 672.61690
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625.0000 -90.98301 -87.67149 3.31152 2.12171 -88.11859 672.19090
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630.0000 -92.07937 -89.17299 2.90638 2.14178 -87.89168 681.05612
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635.0000 -91.83841 -89.15659 2.68182 2.01582 -89.31539 575.74549
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640.0000 -91.74317 -88.58932 3.15385 2.05786 -88.84028 639.04079
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645.0000 -91.55094 -87.97278 3.57817 2.13945 -87.91800 690.08509
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650.0000 -92.74570 -89.85986 2.88584 2.03075 -89.14671 596.40895
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655.0000 -91.96244 -89.05275 2.90968 2.00289 -89.46160 572.47405
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660.0000 -91.85268 -88.76484 3.08784 2.03363 -89.11407 607.54061
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665.0000 -91.44778 -88.07820 3.36958 2.09804 -88.38616 636.65354
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670.0000 -91.52082 -88.44264 3.07818 2.10183 -88.34323 666.59651
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675.0000 -92.04278 -88.38887 3.65391 2.09465 -88.42437 618.27433
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680.0000 -92.11608 -89.24032 2.87576 2.07167 -88.68414 604.14124
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685.0000 -92.27286 -89.40228 2.87058 2.01755 -89.29586 554.21638
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690.0000 -92.03300 -89.19317 2.83984 2.01677 -89.30466 602.59450
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695.0000 -92.00042 -88.94859 3.05183 2.05595 -88.86189 646.73698
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700.0000 -92.09481 -89.02887 3.06593 2.05962 -88.82039 650.46272
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705.0000 -92.67741 -89.90997 2.76744 2.03811 -89.06349 603.83015
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710.0000 -92.00993 -89.18782 2.82212 1.98808 -89.62897 547.34965
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715.0000 -92.41421 -88.60900 3.80521 2.06895 -88.71496 675.07344
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720.0000 -92.11019 -88.71054 3.39965 2.09943 -88.37042 666.21195
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725.0000 -91.75651 -88.78390 2.97261 2.06725 -88.73414 620.51836
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730.0000 -92.47134 -89.22339 3.24795 2.03500 -89.09867 586.01748
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735.0000 -91.77050 -88.54351 3.22700 2.03981 -89.04429 565.01178
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740.0000 -91.56299 -88.61267 2.95032 2.09406 -88.43111 620.73005
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745.0000 -91.92569 -88.95957 2.96612 2.10843 -88.26866 625.34914
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750.0000 -91.71744 -88.47134 3.24610 2.07005 -88.70244 628.18959
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MELTING PROCESS: loop number 4 T-loop= 711.00000000000000
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main_MD> interactions number 4 at Temperature= 711.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.46828 -0.21611 0.41541
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force_rgl> df(natom) -2.04308 1.15979 -0.81428
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755.0000 -89.96875 -86.07560 3.89315 2.15211 -87.77494 679.75126
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760.0000 -90.51409 -86.45015 4.06394 2.30903 -86.00133 833.95473
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765.0000 -90.60021 -86.55946 4.04075 2.27728 -86.36014 817.47682
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770.0000 -90.06532 -85.93883 4.12649 2.25233 -86.64221 765.36986
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775.0000 -90.97864 -86.62495 4.35368 2.26544 -86.49403 777.85881
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780.0000 -90.78806 -87.04696 3.74110 2.20457 -87.18202 747.46468
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785.0000 -90.02872 -86.53908 3.48964 2.28139 -86.31371 833.41863
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790.0000 -90.99979 -87.01902 3.98077 2.23494 -86.83880 742.07072
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795.0000 -90.57610 -87.69687 2.87922 2.22178 -86.98747 731.13920
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800.0000 -91.00769 -85.80522 5.20247 2.27692 -86.36430 799.12160
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805.0000 -89.95653 -85.82932 4.12721 2.28743 -86.24546 783.66965
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810.0000 -90.49128 -86.50931 3.98197 2.22851 -86.91145 758.12203
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815.0000 -91.22213 -87.56555 3.65659 2.22652 -86.93388 722.68994
|
|
820.0000 -91.35819 -87.84572 3.51247 2.21814 -87.02858 749.39733
|
|
825.0000 -90.58873 -86.67183 3.91690 2.20815 -87.14152 702.07826
|
|
830.0000 -90.88652 -88.06496 2.82156 2.14903 -87.80975 658.90448
|
|
835.0000 -91.52614 -88.27404 3.25210 2.12631 -88.06655 689.05016
|
|
840.0000 -92.03208 -88.28152 3.75056 2.11577 -88.18573 653.93880
|
|
845.0000 -91.04983 -88.45835 2.59147 2.15402 -87.75333 720.67265
|
|
850.0000 -91.68515 -88.06236 3.62280 2.08691 -88.51186 616.96145
|
|
855.0000 -91.58160 -87.79466 3.78694 2.17428 -87.52441 717.72576
|
|
860.0000 -90.45986 -86.98730 3.47257 2.15385 -87.75530 704.62062
|
|
865.0000 -90.95587 -87.21146 3.74441 2.21011 -87.11942 767.07629
|
|
870.0000 -90.44752 -86.80019 3.64733 2.23903 -86.79246 773.71219
|
|
875.0000 -90.63262 -87.07399 3.55864 2.22134 -86.99249 742.58610
|
|
880.0000 -91.11839 -87.00978 4.10862 2.20427 -87.18540 760.34108
|
|
885.0000 -90.86563 -87.02135 3.84427 2.18043 -87.45492 724.52236
|
|
890.0000 -91.36492 -87.24545 4.11947 2.18200 -87.43715 692.21916
|
|
895.0000 -91.24908 -87.69236 3.55672 2.21133 -87.10556 740.05799
|
|
900.0000 -91.90234 -88.69614 3.20620 2.10764 -88.27759 662.31452
|
|
905.0000 -90.79754 -87.20523 3.59231 2.11023 -88.24830 675.73779
|
|
910.0000 -90.72626 -87.78018 2.94608 2.20574 -87.16876 694.11029
|
|
915.0000 -91.17745 -86.72252 4.45492 2.22038 -87.00328 737.19236
|
|
920.0000 -90.85863 -87.36752 3.49111 2.25350 -86.62895 764.76777
|
|
925.0000 -91.21392 -88.39972 2.81420 2.16553 -87.62327 714.71172
|
|
930.0000 -90.75948 -87.20167 3.55782 2.14733 -87.82894 685.70807
|
|
935.0000 -91.21086 -88.05111 3.15975 2.18625 -87.38903 711.95997
|
|
940.0000 -91.54911 -87.81235 3.73676 2.15906 -87.69643 703.90387
|
|
945.0000 -91.75641 -88.05628 3.70013 2.15512 -87.74098 714.47960
|
|
950.0000 -90.80069 -87.52513 3.27555 2.14185 -87.89091 697.75094
|
|
955.0000 -91.16023 -86.84214 4.31809 2.12269 -88.10751 695.03735
|
|
960.0000 -90.23737 -86.81195 3.42542 2.20798 -87.14343 757.18908
|
|
965.0000 -91.69035 -87.29454 4.39581 2.16819 -87.59325 704.90539
|
|
970.0000 -91.36433 -86.88103 4.48329 2.22977 -86.89722 771.73923
|
|
975.0000 -90.48977 -87.24151 3.24826 2.14476 -87.85798 702.70951
|
|
980.0000 -91.27755 -87.20044 4.07711 2.19186 -87.32565 776.67341
|
|
985.0000 -90.48737 -87.40673 3.08063 2.17097 -87.56176 737.96454
|
|
990.0000 -89.87129 -86.76725 3.10404 2.25480 -86.61425 789.10229
|
|
995.0000 -91.18025 -87.59276 3.58749 2.21776 -87.03295 759.94350
|
|
1000.0000 -91.26656 -87.76970 3.49686 2.14132 -87.89693 678.79923
|
|
MELTING PROCESS: loop number 5 T-loop= 811.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 811.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.24393 0.84191 0.54887
|
|
force_rgl> df(natom) -2.65758 1.41325 2.68081
|
|
1005.0000 -90.63873 -87.11508 3.52365 2.16274 -87.65485 707.76211
|
|
1010.0000 -90.86992 -87.04156 3.82835 2.18243 -87.43225 707.96402
|
|
1015.0000 -90.97896 -88.00016 2.97880 2.21886 -87.02048 746.99733
|
|
1020.0000 -90.54480 -87.64573 2.89907 2.19055 -87.34051 704.64308
|
|
1025.0000 -91.09461 -87.25801 3.83661 2.17084 -87.56327 700.95756
|
|
1030.0000 -91.48943 -87.50844 3.98099 2.15540 -87.73774 691.91802
|
|
1035.0000 -91.51221 -87.54317 3.96904 2.20565 -87.16984 744.77171
|
|
1040.0000 -90.45856 -87.13066 3.32791 2.19082 -87.33748 709.48819
|
|
1045.0000 -90.51045 -87.15142 3.35903 2.27870 -86.34418 797.63316
|
|
1050.0000 -90.08096 -86.54959 3.53138 2.24172 -86.76211 776.02000
|
|
1055.0000 -91.17815 -87.05881 4.11935 2.23880 -86.79513 764.74470
|
|
1060.0000 -90.56278 -87.58736 2.97541 2.19708 -87.26664 702.42683
|
|
1065.0000 -91.47330 -87.51403 3.95927 2.18153 -87.44242 664.83325
|
|
1070.0000 -90.53615 -86.96224 3.57392 2.21091 -87.11037 727.82025
|
|
1075.0000 -91.15373 -86.90251 4.25122 2.20350 -87.19414 731.55424
|
|
1080.0000 -91.82216 -87.42207 4.40009 2.20923 -87.12931 744.02143
|
|
1085.0000 -91.55522 -88.10377 3.45146 2.16249 -87.65762 692.15048
|
|
1090.0000 -90.96711 -86.26046 4.70665 2.24128 -86.76712 771.18945
|
|
1095.0000 -89.48465 -85.41717 4.06748 2.32162 -85.85905 807.94846
|
|
1100.0000 -90.01023 -85.92770 4.08253 2.30637 -86.03133 803.89659
|
|
1105.0000 -89.76707 -86.61527 3.15180 2.29535 -86.15595 801.54905
|
|
1110.0000 -90.56704 -86.84227 3.72476 2.18366 -87.41834 747.68101
|
|
1115.0000 -90.12709 -85.94112 4.18596 2.31207 -85.96698 815.26335
|
|
1120.0000 -90.36739 -86.63996 3.72742 2.25040 -86.66397 773.45559
|
|
1125.0000 -91.03016 -86.96745 4.06271 2.22829 -86.91394 753.35145
|
|
1130.0000 -89.62061 -85.92946 3.69114 2.23258 -86.86539 772.42363
|
|
1135.0000 -90.77777 -87.05561 3.72216 2.23057 -86.88812 763.99742
|
|
1140.0000 -90.42283 -86.89148 3.53135 2.21661 -87.04594 745.12153
|
|
1145.0000 -91.29679 -87.58353 3.71326 2.17700 -87.49363 729.48873
|
|
1150.0000 -90.10907 -86.52841 3.58067 2.22661 -86.93285 764.75384
|
|
1155.0000 -89.40484 -85.70265 3.70219 2.30245 -86.07564 815.30339
|
|
1160.0000 -91.84140 -87.60442 4.23698 2.25385 -86.62503 811.36351
|
|
1165.0000 -90.05536 -86.19953 3.85583 2.21092 -87.11022 737.57275
|
|
1170.0000 -90.65617 -85.68939 4.96678 2.33062 -85.75732 841.08353
|
|
1175.0000 -88.72224 -84.51686 4.20539 2.33457 -85.71258 847.60061
|
|
1180.0000 -89.68157 -85.93887 3.74270 2.29404 -86.17075 825.21781
|
|
1185.0000 -90.96872 -86.80305 4.16568 2.24825 -86.68834 790.66396
|
|
1190.0000 -90.15241 -85.80116 4.35125 2.24785 -86.69282 788.43493
|
|
1195.0000 -89.54987 -85.86498 3.68489 2.27669 -86.36681 800.65795
|
|
1200.0000 -88.65087 -85.09935 3.55153 2.28613 -86.26020 795.57993
|
|
1205.0000 -88.84327 -85.53844 3.30484 2.35765 -85.45173 873.07583
|
|
1210.0000 -90.76261 -85.90776 4.85485 2.35943 -85.43166 835.82361
|
|
1215.0000 -89.32082 -85.29916 4.02165 2.33764 -85.67790 887.63445
|
|
1220.0000 -89.69786 -86.15078 3.54708 2.38637 -85.12712 886.39514
|
|
1225.0000 -90.36447 -85.76595 4.59852 2.27829 -86.34879 769.26460
|
|
1230.0000 -89.30330 -85.18198 4.12132 2.36534 -85.36489 850.28892
|
|
1235.0000 -90.90853 -85.31622 5.59231 2.34640 -85.57893 850.64673
|
|
1240.0000 -89.32114 -85.37732 3.94382 2.34796 -85.56124 837.95052
|
|
1245.0000 -90.49017 -85.90932 4.58084 2.38692 -85.12097 883.87373
|
|
1250.0000 -89.55621 -86.14543 3.41078 2.30975 -85.99316 844.05459
|
|
MELTING PROCESS: loop number 6 T-loop= 911.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 911.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 7.10244 -2.83976 6.18132
|
|
force_rgl> df(natom) -0.31450 -0.17696 -2.01650
|
|
1255.0000 -89.06360 -85.14616 3.91744 2.33708 -85.68422 827.93645
|
|
1260.0000 -90.16755 -85.65259 4.51495 2.34741 -85.56746 862.37166
|
|
1265.0000 -89.57039 -84.84177 4.72862 2.36187 -85.40408 912.82670
|
|
1270.0000 -89.50697 -84.87888 4.62808 2.36703 -85.34570 877.27890
|
|
1275.0000 -89.23168 -85.16649 4.06518 2.41461 -84.80795 928.55524
|
|
1280.0000 -89.51479 -85.51796 3.99683 2.37785 -85.22343 853.11802
|
|
1285.0000 -90.47909 -85.65772 4.82137 2.33535 -85.70379 844.71756
|
|
1290.0000 -88.46078 -84.30845 4.15233 2.36668 -85.34970 856.43343
|
|
1295.0000 -89.21494 -84.81629 4.39865 2.45750 -84.32320 942.90482
|
|
1300.0000 -88.63936 -83.93235 4.70701 2.43486 -84.57911 948.00465
|
|
1305.0000 -88.47496 -83.50848 4.96648 2.47448 -84.13122 989.41138
|
|
1310.0000 -89.10607 -84.85294 4.25313 2.45406 -84.36205 941.19192
|
|
1315.0000 -89.69624 -84.85930 4.83694 2.44791 -84.43155 960.82035
|
|
1320.0000 -88.83959 -84.80081 4.03878 2.43154 -84.61662 913.72011
|
|
1325.0000 -87.97422 -82.64400 5.33023 2.41194 -84.83813 849.40969
|
|
1330.0000 -89.62982 -85.00811 4.62171 2.47916 -84.07832 963.28655
|
|
1335.0000 -88.57846 -83.77366 4.80479 2.44642 -84.44839 948.79835
|
|
1340.0000 -89.58903 -84.74829 4.84073 2.49026 -83.95294 944.02475
|
|
1345.0000 -89.20665 -83.84909 5.35756 2.40372 -84.93108 907.04714
|
|
1350.0000 -87.23692 -82.98505 4.25187 2.51580 -83.66422 980.71316
|
|
1355.0000 -89.10597 -83.27908 5.82689 2.52737 -83.53346 1003.06169
|
|
1360.0000 -90.56953 -85.28433 5.28520 2.48284 -84.03679 974.41093
|
|
1365.0000 -89.22996 -84.39082 4.83914 2.39398 -85.04112 868.21458
|
|
1370.0000 -87.99992 -83.50418 4.49574 2.49202 -83.93299 934.40312
|
|
1375.0000 -89.56509 -83.88627 5.67882 2.53305 -83.46920 1017.14894
|
|
1380.0000 -89.28753 -84.08756 5.19997 2.44870 -84.42261 903.09843
|
|
1385.0000 -89.56698 -85.33781 4.22918 2.44843 -84.42571 936.60078
|
|
1390.0000 -90.09386 -85.04465 5.04922 2.33028 -85.76113 863.25128
|
|
1395.0000 -88.28459 -83.64957 4.63502 2.44365 -84.47975 942.41010
|
|
1400.0000 -89.22961 -85.15706 4.07255 2.52039 -83.61232 966.61037
|
|
1405.0000 -89.17530 -84.35792 4.81738 2.39409 -85.03991 891.72635
|
|
1410.0000 -88.51521 -84.89995 3.61526 2.50167 -83.82396 991.19400
|
|
1415.0000 -88.42161 -84.10248 4.31913 2.49122 -83.94209 931.88091
|
|
1420.0000 -88.73659 -83.87329 4.86330 2.47537 -84.12119 921.25602
|
|
1425.0000 -89.10180 -84.04268 5.05913 2.49302 -83.92172 949.15724
|
|
1430.0000 -89.05101 -84.06529 4.98573 2.49966 -83.84666 975.93442
|
|
1435.0000 -89.28300 -84.54229 4.74071 2.42988 -84.63538 902.35703
|
|
1440.0000 -89.87363 -85.46119 4.41244 2.35850 -85.44220 863.34014
|
|
1445.0000 -89.89937 -85.73217 4.16720 2.31981 -85.87945 868.41957
|
|
1450.0000 -88.77588 -84.36423 4.41164 2.38835 -85.10473 898.03820
|
|
1455.0000 -89.44081 -84.71275 4.72805 2.36156 -85.40754 808.94109
|
|
1460.0000 -89.63710 -85.15148 4.48562 2.40440 -84.92333 889.64893
|
|
1465.0000 -90.06731 -85.64512 4.42218 2.34329 -85.61410 845.73295
|
|
1470.0000 -88.90040 -84.86070 4.03970 2.36607 -85.35657 870.97813
|
|
1475.0000 -88.78972 -84.22940 4.56032 2.46780 -84.20677 924.76100
|
|
1480.0000 -88.34771 -84.54221 3.80550 2.45787 -84.31900 939.11212
|
|
1485.0000 -88.40161 -83.33405 5.06756 2.49932 -83.85046 943.94369
|
|
1490.0000 -88.65675 -84.73876 3.91800 2.47290 -84.14912 936.36083
|
|
1495.0000 -89.63597 -84.35537 5.28060 2.45436 -84.35867 913.49678
|
|
1500.0000 -87.49416 -83.00533 4.48882 2.53719 -83.42247 957.51392
|
|
MELTING PROCESS: loop number 7 T-loop= 1011.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1011.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.92259 2.52133 0.47945
|
|
force_rgl> df(natom) -0.99712 0.07944 -4.11274
|
|
1505.0000 -88.25154 -83.98530 4.26623 2.48255 -84.03999 971.78223
|
|
1510.0000 -89.26162 -84.06950 5.19213 2.48825 -83.97560 968.21601
|
|
1515.0000 -89.36870 -85.18758 4.18112 2.41115 -84.84702 891.58470
|
|
1520.0000 -87.95999 -84.69195 3.26804 2.42321 -84.71074 913.02636
|
|
1525.0000 -88.16716 -83.32999 4.83717 2.48712 -83.98842 1006.39702
|
|
1530.0000 -88.81898 -84.55585 4.26313 2.49205 -83.93265 1008.73701
|
|
1535.0000 -89.10413 -84.57048 4.53366 2.46472 -84.24154 951.79080
|
|
1540.0000 -87.93011 -83.37146 4.55864 2.47930 -84.07676 941.03825
|
|
1545.0000 -89.88983 -83.68070 6.20914 2.54749 -83.30604 1033.45709
|
|
1550.0000 -89.05466 -84.12178 4.93287 2.52769 -83.52988 995.85663
|
|
1555.0000 -87.42576 -82.78411 4.64165 2.58024 -82.93588 1069.06330
|
|
1560.0000 -88.07257 -82.92294 5.14963 2.53610 -83.43482 967.68353
|
|
1565.0000 -87.94665 -82.14045 5.80620 2.56905 -83.06237 1014.03994
|
|
1570.0000 -87.96865 -83.16409 4.80456 2.63065 -82.36607 1106.19539
|
|
1575.0000 -89.25757 -84.69654 4.56103 2.53154 -83.48628 1012.96479
|
|
1580.0000 -88.67830 -84.63132 4.04698 2.41592 -84.79314 880.88810
|
|
1585.0000 -89.20086 -84.15232 5.04854 2.51392 -83.68551 978.81220
|
|
1590.0000 -89.14824 -83.38935 5.75890 2.48709 -83.98876 1005.00247
|
|
1595.0000 -87.72282 -83.55973 4.16309 2.54372 -83.34862 1050.30704
|
|
1600.0000 -88.23730 -83.79624 4.44106 2.55493 -83.22193 1028.79783
|
|
1605.0000 -88.57892 -83.33424 5.24467 2.46889 -84.19440 954.37968
|
|
1610.0000 -89.25998 -84.77473 4.48525 2.50737 -83.75951 975.50484
|
|
1615.0000 -88.10575 -83.57204 4.53370 2.48105 -84.05705 921.08289
|
|
1620.0000 -88.39004 -83.00215 5.38788 2.55983 -83.16658 1039.21968
|
|
1625.0000 -87.66163 -82.78015 4.88148 2.58219 -82.91381 1044.23979
|
|
1630.0000 -87.43649 -81.17060 6.26589 2.61401 -82.55419 1056.45983
|
|
1635.0000 -86.35032 -81.84837 4.50195 2.66048 -82.02895 1093.06896
|
|
1640.0000 -89.47267 -84.64632 4.82634 2.60030 -82.70907 1086.80922
|
|
1645.0000 -88.29753 -83.25179 5.04574 2.53909 -83.40103 989.41283
|
|
1650.0000 -86.84754 -81.94577 4.90176 2.58617 -82.86887 1025.83017
|
|
1655.0000 -88.38405 -82.60673 5.77732 2.63962 -82.26475 1033.44363
|
|
1660.0000 -87.14435 -82.30830 4.83605 2.53350 -83.46413 993.59711
|
|
1665.0000 -88.11894 -83.83513 4.28381 2.53931 -83.39844 1048.16270
|
|
1670.0000 -89.35968 -84.93733 4.42236 2.46356 -84.25466 905.63265
|
|
1675.0000 -90.46564 -85.44070 5.02494 2.39328 -85.04909 871.46649
|
|
1680.0000 -89.56607 -84.02421 5.54186 2.41094 -84.84940 932.94313
|
|
1685.0000 -86.73176 -82.01025 4.72151 2.56492 -83.10898 980.60646
|
|
1690.0000 -86.97862 -81.94689 5.03173 2.68558 -81.74524 1124.21046
|
|
1695.0000 -86.57884 -80.02613 6.55271 2.77301 -80.75704 1128.44099
|
|
1700.0000 -86.95812 -79.77158 7.18654 2.85288 -79.85421 1306.52661
|
|
1705.0000 -85.77284 -80.76246 5.01038 2.84215 -79.97552 1233.61290
|
|
1710.0000 -87.06723 -81.47135 5.59588 2.72481 -81.30175 1129.91234
|
|
1715.0000 -88.76670 -82.69231 6.07439 2.66277 -82.00308 1091.38893
|
|
1720.0000 -87.82988 -82.72111 5.10876 2.60123 -82.69866 1066.82098
|
|
1725.0000 -89.76279 -86.30557 3.45722 2.43079 -84.62509 919.13956
|
|
1730.0000 -89.39048 -85.54443 3.84605 2.29808 -86.12504 782.01142
|
|
1735.0000 -91.07769 -86.76816 4.30953 2.30874 -86.00455 783.79593
|
|
1740.0000 -88.30378 -84.13327 4.17050 2.37890 -85.21158 846.28368
|
|
1745.0000 -90.06349 -84.06816 5.99533 2.47154 -84.16445 949.32373
|
|
1750.0000 -88.63913 -84.02820 4.61093 2.53036 -83.49960 1023.56402
|
|
MELTING PROCESS: loop number 8 T-loop= 1111.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1111.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.56848 -1.31256 -2.27538
|
|
force_rgl> df(natom) -2.12453 -2.43873 3.76808
|
|
1755.0000 -88.12385 -82.84224 5.28161 2.58287 -82.90609 1049.44673
|
|
1760.0000 -88.43511 -82.68357 5.75155 2.52654 -83.54286 1003.12027
|
|
1765.0000 -87.93713 -81.62789 6.30924 2.64608 -82.19164 1111.11986
|
|
1770.0000 -87.64601 -81.45739 6.18862 2.68145 -81.79190 1134.99013
|
|
1775.0000 -87.79596 -82.97841 4.81755 2.64881 -82.16081 1098.01022
|
|
1780.0000 -88.06635 -83.26006 4.80628 2.59554 -82.76292 1068.69394
|
|
1785.0000 -86.52331 -80.84854 5.67478 2.71298 -81.43553 1102.07140
|
|
1790.0000 -87.59444 -81.83366 5.76078 2.76745 -80.81984 1187.17170
|
|
1795.0000 -88.40921 -81.99378 6.41542 2.64624 -82.18982 1085.38347
|
|
1800.0000 -86.92559 -80.79456 6.13103 2.71002 -81.46898 1200.22976
|
|
1805.0000 -86.09644 -79.85608 6.24036 2.84890 -79.89921 1337.05239
|
|
1810.0000 -88.19009 -82.32551 5.86458 2.73319 -81.20710 1143.31647
|
|
1815.0000 -88.44868 -83.93168 4.51700 2.57496 -82.99557 1062.70535
|
|
1820.0000 -86.35007 -81.43983 4.91023 2.55488 -83.22251 1044.36436
|
|
1825.0000 -87.91760 -82.18386 5.73374 2.69153 -81.67800 1111.52815
|
|
1830.0000 -87.12344 -81.81679 5.30665 2.63691 -82.29534 1090.53944
|
|
1835.0000 -87.42819 -82.88243 4.54576 2.64403 -82.21480 1051.80994
|
|
1840.0000 -87.55120 -81.90821 5.64299 2.66000 -82.03435 1078.88377
|
|
1845.0000 -86.68861 -80.16727 6.52134 2.68697 -81.72956 1131.04998
|
|
1850.0000 -86.33497 -81.08408 5.25089 2.77868 -80.69290 1170.44138
|
|
1855.0000 -85.81861 -80.76970 5.04891 2.77091 -80.78070 1193.07767
|
|
1860.0000 -86.63610 -82.49769 4.13841 2.71404 -81.42357 1105.25821
|
|
1865.0000 -87.54240 -82.69929 4.84312 2.61323 -82.56294 1055.65163
|
|
1870.0000 -86.19348 -80.18622 6.00726 2.76310 -80.86898 1208.87750
|
|
1875.0000 -86.34667 -81.75793 4.58874 2.74714 -81.04944 1161.44361
|
|
1880.0000 -86.09603 -79.66420 6.43183 2.76767 -80.81740 1245.21758
|
|
1885.0000 -86.75934 -80.60118 6.15816 2.85869 -79.78855 1276.04535
|
|
1890.0000 -86.58374 -80.43171 6.15202 2.80249 -80.42383 1196.46495
|
|
1895.0000 -86.61497 -80.36027 6.25470 2.86091 -79.76354 1264.99415
|
|
1900.0000 -87.90495 -81.71965 6.18530 2.71365 -81.42798 1131.52595
|
|
1905.0000 -87.02433 -82.15917 4.86516 2.69362 -81.65429 1184.30687
|
|
1910.0000 -88.03620 -82.68571 5.35049 2.56210 -83.14087 1043.05452
|
|
1915.0000 -87.14146 -82.51401 4.62745 2.65832 -82.05331 1150.87171
|
|
1920.0000 -87.32613 -82.32573 5.00040 2.64727 -82.17821 1118.39882
|
|
1925.0000 -87.32473 -82.65656 4.66817 2.63633 -82.30189 1077.26172
|
|
1930.0000 -88.45055 -83.23340 5.21715 2.58880 -82.83914 1017.20893
|
|
1935.0000 -87.23329 -82.24629 4.98700 2.63072 -82.36534 1099.73096
|
|
1940.0000 -87.15710 -81.69412 5.46298 2.59605 -82.75711 1071.44383
|
|
1945.0000 -88.08166 -82.47592 5.60574 2.66148 -82.01761 1046.94764
|
|
1950.0000 -86.62406 -81.62060 5.00345 2.69951 -81.58781 1126.13407
|
|
1955.0000 -85.45727 -80.07060 5.38667 2.77752 -80.70607 1212.91377
|
|
1960.0000 -87.86897 -80.74266 7.12630 2.88674 -79.47155 1322.56737
|
|
1965.0000 -87.22308 -81.82383 5.39925 2.65005 -82.14677 1125.81848
|
|
1970.0000 -87.49132 -82.92247 4.56885 2.55125 -83.26351 1006.93452
|
|
1975.0000 -87.82178 -82.06397 5.75781 2.54227 -83.36505 1012.77716
|
|
1980.0000 -86.00545 -81.54548 4.45996 2.64582 -82.19464 1133.78582
|
|
1985.0000 -88.44037 -83.55596 4.88441 2.68612 -81.73911 1157.91420
|
|
1990.0000 -88.65306 -84.04075 4.61231 2.56223 -83.13938 1051.96582
|
|
1995.0000 -85.85048 -79.64849 6.20199 2.71048 -81.46383 1140.46095
|
|
2000.0000 -85.39069 -79.69276 5.69793 2.82699 -80.14686 1222.35212
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 45.2860048 [s].
|
|
main_MD> Deallocating global variables
|