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_23.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 = 23 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: 23 2300
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main_MD> Size of nv and nvoiz: 23 2300
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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 = 23
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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> -2.4901497070734559E-002 7.0579332558403166E-002 -7.7026627290658026E-002 initial drift of cluster / NP1 for coalescence
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init> 0.37773261705086897 0.29085926336907680 0.32231305958453449 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9826214604611123E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.35232 -2.52757 2.72493
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force_rgl> df(natom) -0.00253 -0.70330 2.14911
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preparo> THERMALIZATION PROCESS AT 342.35854945403656
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -54.418718321301718 0.83791664680023681 -55.256634968101956 3.7948534222744657E-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= 441.00000000000000
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main_MD> interactions number 1 at Temperature= 441.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.98670 -1.54610 -2.19720
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force_rgl> df(natom) -1.10308 -0.81893 -2.07660
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5.0000 -55.00906 -54.05874 0.95032 1.71234 -54.00135 380.41594
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10.0000 -54.96160 -53.52052 1.44108 1.73061 -53.85357 391.70503
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15.0000 -54.72373 -53.06628 1.65745 1.81252 -53.19111 517.74146
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20.0000 -54.47313 -52.94154 1.53159 1.87172 -52.71228 577.26148
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25.0000 -54.71889 -52.99755 1.72134 1.83479 -53.01099 485.09865
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30.0000 -54.55130 -53.02935 1.52195 1.82481 -53.09172 546.67084
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35.0000 -55.08519 -53.82152 1.26367 1.78081 -53.44758 458.30041
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40.0000 -54.51481 -53.18412 1.33069 1.77782 -53.47174 467.62607
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45.0000 -54.70382 -53.57645 1.12736 1.76213 -53.59866 397.94315
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50.0000 -54.84729 -53.29567 1.55162 1.77202 -53.51866 430.51835
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55.0000 -55.11926 -53.89069 1.22857 1.76562 -53.57039 453.66541
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60.0000 -55.01021 -53.84779 1.16242 1.71834 -53.95276 381.05800
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65.0000 -54.94288 -53.72915 1.21373 1.72844 -53.87110 394.73921
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70.0000 -54.70425 -53.41763 1.28662 1.75756 -53.63561 405.14957
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75.0000 -54.80201 -53.45112 1.35089 1.77372 -53.50488 437.98964
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80.0000 -54.98630 -53.44240 1.54390 1.77329 -53.50838 450.12978
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85.0000 -54.76953 -53.17018 1.59935 1.80805 -53.22727 488.62923
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90.0000 -54.63803 -53.40705 1.23097 1.80271 -53.27048 467.18931
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95.0000 -54.98307 -53.97199 1.01109 1.73263 -53.83724 381.29223
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100.0000 -54.96428 -53.40009 1.56419 1.74437 -53.74224 411.65086
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105.0000 -55.25295 -53.91160 1.34135 1.73310 -53.83342 400.15158
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110.0000 -54.78348 -52.73712 2.04636 1.81042 -53.20812 462.43319
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115.0000 -54.89568 -53.40399 1.49169 1.83003 -53.04950 485.09918
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120.0000 -54.91457 -53.79527 1.11930 1.76679 -53.56092 431.09008
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125.0000 -54.75937 -54.07413 0.68523 1.72148 -53.92740 376.32818
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130.0000 -55.28074 -54.20186 1.07889 1.70810 -54.03558 366.61191
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135.0000 -55.03056 -54.01995 1.01062 1.70013 -54.10003 364.84981
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140.0000 -55.10485 -53.65334 1.45151 1.73627 -53.80774 403.85471
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145.0000 -55.07683 -54.11974 0.95709 1.73875 -53.78774 417.03133
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150.0000 -54.96963 -53.28014 1.68949 1.76082 -53.60926 443.44780
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155.0000 -54.86048 -53.87415 0.98634 1.77642 -53.48309 456.16766
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160.0000 -54.65217 -53.25332 1.39885 1.75583 -53.64957 419.08063
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165.0000 -54.78753 -53.51680 1.27073 1.82522 -53.08839 524.52698
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170.0000 -54.72234 -53.66744 1.05490 1.76113 -53.60674 431.32508
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175.0000 -54.81951 -53.31459 1.50492 1.76659 -53.56254 439.33720
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180.0000 -54.71751 -53.56802 1.14949 1.73428 -53.82387 407.78842
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185.0000 -54.75719 -53.42681 1.33039 1.77208 -53.51815 452.13096
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190.0000 -54.43224 -52.89738 1.53486 1.80256 -53.27165 449.52147
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195.0000 -54.77429 -53.60551 1.16879 1.80118 -53.28280 452.17114
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200.0000 -54.69694 -53.62845 1.06849 1.76425 -53.58145 399.81040
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205.0000 -55.03236 -53.82784 1.20452 1.71910 -53.94662 356.30597
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210.0000 -54.98572 -53.76416 1.22155 1.73788 -53.79472 373.28914
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215.0000 -54.81645 -53.48520 1.33124 1.76881 -53.54462 400.98496
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220.0000 -55.00980 -53.35428 1.65551 1.76806 -53.55069 401.60664
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225.0000 -54.94480 -53.40900 1.53580 1.78864 -53.38423 487.41877
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230.0000 -54.78059 -53.50653 1.27406 1.79491 -53.33353 463.90800
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235.0000 -54.98815 -53.67127 1.31688 1.75718 -53.63867 405.77004
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240.0000 -54.72440 -53.53255 1.19185 1.78882 -53.38276 498.79011
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245.0000 -55.07317 -53.41720 1.65597 1.78999 -53.37332 484.04201
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250.0000 -55.17073 -53.96408 1.20665 1.77015 -53.53378 447.20876
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MELTING PROCESS: loop number 2 T-loop= 541.00000000000000
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main_MD> interactions number 2 at Temperature= 541.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.42643 1.05229 -1.10493
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force_rgl> df(natom) -0.83396 -2.11584 -0.29630
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255.0000 -54.98378 -53.51236 1.47142 1.73797 -53.79406 408.66668
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260.0000 -54.32181 -52.73108 1.59073 1.82924 -53.05587 538.37679
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265.0000 -54.24504 -52.65269 1.59235 1.86006 -52.80665 554.69834
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270.0000 -54.63801 -53.50574 1.13227 1.81311 -53.18630 496.76468
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275.0000 -54.74789 -53.16570 1.58220 1.79364 -53.34383 480.90959
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280.0000 -54.53492 -53.30173 1.23319 1.82184 -53.11570 494.37766
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285.0000 -54.60578 -53.08252 1.52327 1.80619 -53.24230 469.42450
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290.0000 -54.70495 -53.46479 1.24016 1.79557 -53.32819 473.25648
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295.0000 -55.12959 -53.71191 1.41768 1.76287 -53.59263 434.75709
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300.0000 -55.03532 -53.90977 1.12555 1.75753 -53.63586 424.42256
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305.0000 -55.10741 -53.58098 1.52642 1.77478 -53.49634 445.85982
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310.0000 -54.17125 -52.86726 1.30399 1.83294 -53.02597 517.47044
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315.0000 -54.14716 -52.43472 1.71244 1.88000 -52.64538 595.88287
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320.0000 -53.77534 -52.43200 1.34334 1.90041 -52.48025 598.49704
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325.0000 -54.53764 -53.27663 1.26101 1.87238 -52.70695 554.87992
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330.0000 -54.19819 -52.41564 1.78255 1.85320 -52.86212 545.00802
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335.0000 -53.57354 -51.71027 1.86327 1.94384 -52.12905 605.39776
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340.0000 -54.57470 -52.20787 2.36683 1.97704 -51.86050 611.11502
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345.0000 -54.31032 -52.51492 1.79540 1.90916 -52.40954 600.51994
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350.0000 -54.51571 -53.03373 1.48198 1.85745 -52.82769 540.05864
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355.0000 -54.63428 -52.99676 1.63752 1.84356 -52.94010 524.22341
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360.0000 -54.97635 -53.68878 1.28758 1.76489 -53.57635 436.64154
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365.0000 -54.83650 -53.13999 1.69651 1.76764 -53.55407 456.38181
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370.0000 -54.53385 -52.94161 1.59224 1.83031 -53.04723 501.80576
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375.0000 -54.63140 -52.79321 1.83819 1.83872 -52.97918 509.52688
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380.0000 -54.28746 -52.93619 1.35127 1.84744 -52.90871 495.19548
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385.0000 -54.60621 -52.94924 1.65698 1.88901 -52.57251 561.20714
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390.0000 -53.83710 -52.37437 1.46273 1.93476 -52.20245 599.20069
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395.0000 -54.60777 -52.87207 1.73570 1.88576 -52.59878 576.03561
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400.0000 -54.61656 -53.05754 1.55902 1.86534 -52.76389 558.42157
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405.0000 -54.52209 -53.01825 1.50383 1.83696 -52.99341 532.67356
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410.0000 -53.84647 -51.93275 1.91373 1.91677 -52.34794 601.17288
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415.0000 -53.74862 -51.93550 1.81313 1.95980 -51.99995 637.92701
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420.0000 -54.21783 -52.27896 1.93887 1.92887 -52.25013 571.53124
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425.0000 -54.48403 -52.93246 1.55156 1.90380 -52.45288 570.81685
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430.0000 -54.57272 -53.01130 1.56142 1.84253 -52.94842 503.67116
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435.0000 -54.68287 -53.32778 1.35509 1.79635 -53.32187 446.93752
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440.0000 -54.89504 -53.05816 1.83688 1.80590 -53.24467 480.36610
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445.0000 -54.93201 -53.32695 1.60505 1.83786 -52.98616 500.52270
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450.0000 -54.36199 -52.37839 1.98361 1.82231 -53.11194 491.33634
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455.0000 -54.45239 -52.58896 1.86343 1.88828 -52.57836 607.76867
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460.0000 -54.24070 -52.80339 1.43731 1.89008 -52.56380 568.11585
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465.0000 -54.17042 -52.39554 1.77489 1.86272 -52.78513 541.46723
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470.0000 -54.50686 -52.65946 1.84740 1.90140 -52.47225 548.86757
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475.0000 -54.17631 -52.70526 1.47105 1.88312 -52.62016 587.32278
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480.0000 -54.36626 -52.66767 1.69859 1.87249 -52.70609 526.71752
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485.0000 -54.50119 -52.86591 1.63528 1.84625 -52.91834 541.78659
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490.0000 -54.19758 -52.48382 1.71377 1.88611 -52.59595 559.30892
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495.0000 -54.49681 -52.33181 2.16500 1.92752 -52.26103 608.48851
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500.0000 -54.09718 -52.34411 1.75307 1.92891 -52.24980 613.18960
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MELTING PROCESS: loop number 3 T-loop= 641.00000000000000
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main_MD> interactions number 3 at Temperature= 641.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.72336 -3.13219 -3.06736
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force_rgl> df(natom) 4.05659 0.51046 2.22518
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505.0000 -53.73204 -52.33814 1.39391 1.90063 -52.47848 576.25538
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510.0000 -53.35953 -52.05830 1.30123 1.92718 -52.26375 605.61104
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515.0000 -54.16248 -52.35448 1.80800 1.96154 -51.98589 635.30853
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520.0000 -54.27275 -52.32567 1.94709 1.91004 -52.40237 589.15088
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525.0000 -53.92056 -52.66656 1.25401 1.89861 -52.49481 588.34618
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530.0000 -54.64447 -52.47010 2.17436 1.89846 -52.49609 576.00831
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535.0000 -53.68022 -51.33694 2.34328 1.93427 -52.20642 630.13014
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540.0000 -54.23631 -51.76323 2.47307 2.01979 -51.51477 700.69998
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545.0000 -52.77143 -50.21420 2.55724 2.03530 -51.38935 727.13608
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550.0000 -53.18393 -51.02547 2.15845 2.09492 -50.90716 756.36053
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555.0000 -53.45233 -51.96821 1.48412 2.04627 -51.30062 756.22513
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560.0000 -53.71994 -51.85702 1.86292 1.97536 -51.87413 673.75276
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565.0000 -53.74638 -51.44202 2.30437 1.99710 -51.69827 670.23055
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570.0000 -53.78898 -51.93228 1.85669 1.97730 -51.85843 661.51600
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575.0000 -54.40801 -52.55862 1.84939 1.90132 -52.47294 613.66248
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580.0000 -53.88704 -52.24645 1.64059 1.89099 -52.55644 555.49630
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585.0000 -53.85024 -52.17409 1.67615 1.97154 -51.90502 648.43158
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590.0000 -54.19391 -52.24857 1.94535 1.98806 -51.77138 675.50570
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595.0000 -54.03640 -52.06594 1.97046 1.94982 -52.08067 647.28085
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600.0000 -53.33180 -51.26358 2.06821 2.04752 -51.29052 760.53416
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605.0000 -53.61830 -51.49036 2.12794 1.99008 -51.75509 684.03341
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610.0000 -52.83660 -50.20224 2.63436 2.05680 -51.21551 713.08841
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615.0000 -53.60937 -51.22194 2.38743 2.09349 -50.91870 670.09365
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620.0000 -54.21943 -51.75653 2.46290 1.99872 -51.68520 646.20968
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625.0000 -54.07304 -52.61530 1.45774 1.95470 -52.04117 629.50456
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630.0000 -53.99977 -51.46065 2.53913 1.96367 -51.96869 634.32785
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635.0000 -53.17629 -51.10477 2.07151 1.99329 -51.72909 685.29742
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640.0000 -53.21122 -51.42332 1.78790 2.02793 -51.44899 698.95974
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645.0000 -53.23086 -51.24470 1.98616 2.05231 -51.25177 719.81928
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650.0000 -53.36690 -51.68452 1.68238 2.00940 -51.59879 683.54321
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655.0000 -52.83330 -50.14777 2.68553 2.04945 -51.27491 680.64088
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660.0000 -52.74394 -50.48281 2.26113 2.11369 -50.75535 782.97092
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665.0000 -53.47690 -51.54749 1.92941 2.03129 -51.42176 742.96238
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670.0000 -53.41418 -51.22763 2.18655 2.04390 -51.31980 699.76012
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675.0000 -53.98677 -52.19446 1.79231 2.00252 -51.65442 699.28234
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680.0000 -54.19033 -52.32318 1.86715 1.90487 -52.44419 609.99880
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685.0000 -54.02113 -51.78938 2.23174 1.96538 -51.95482 652.41412
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690.0000 -53.77530 -51.99444 1.78086 1.97828 -51.85048 653.59800
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695.0000 -53.81950 -51.59263 2.22687 1.98893 -51.76441 659.09260
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700.0000 -53.63409 -52.36407 1.27002 1.97636 -51.86604 666.47348
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705.0000 -54.13097 -51.81593 2.31504 1.92273 -52.29978 606.27756
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710.0000 -53.59419 -51.25709 2.33710 2.00207 -51.65809 707.69424
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715.0000 -53.46845 -51.28728 2.18117 2.11137 -50.77413 785.43654
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720.0000 -53.75364 -51.94940 1.80425 1.96440 -51.96272 655.57832
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725.0000 -53.90265 -52.07672 1.82593 1.95712 -52.02166 619.58592
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730.0000 -54.09957 -52.28360 1.81597 1.90561 -52.43821 604.42160
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735.0000 -54.06514 -52.32702 1.73812 1.90362 -52.45434 582.07750
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740.0000 -53.94313 -52.15649 1.78664 1.89625 -52.51391 569.64978
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745.0000 -54.20025 -52.43053 1.76972 1.93085 -52.23410 605.70591
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750.0000 -54.49080 -52.91829 1.57251 1.90292 -52.45998 592.20224
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MELTING PROCESS: loop number 4 T-loop= 741.00000000000000
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main_MD> interactions number 4 at Temperature= 741.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.62188 -3.34700 1.70069
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force_rgl> df(natom) -1.66911 1.29450 -0.35301
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755.0000 -54.24692 -51.93059 2.31633 1.85063 -52.88290 518.70559
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760.0000 -54.23719 -52.03137 2.20582 1.92724 -52.26326 627.42238
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765.0000 -53.57989 -51.55985 2.02003 2.00681 -51.61978 678.97170
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770.0000 -53.35379 -51.02508 2.32871 2.06843 -51.12144 745.66717
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775.0000 -53.75214 -51.08632 2.66583 2.08452 -50.99127 775.38684
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780.0000 -53.52410 -50.59754 2.92657 2.08575 -50.98132 735.84738
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785.0000 -53.14593 -50.84229 2.30364 2.09486 -50.90766 828.72579
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790.0000 -53.35186 -50.67270 2.67916 2.08831 -50.96060 746.33663
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795.0000 -52.78975 -50.14725 2.64251 2.12208 -50.68751 775.06992
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800.0000 -52.86332 -50.68235 2.18096 2.23798 -49.75018 916.22659
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805.0000 -54.12222 -51.11813 3.00409 2.02472 -51.47493 712.20849
|
|
810.0000 -53.28374 -51.10803 2.17571 2.05222 -51.25253 753.62397
|
|
815.0000 -53.08345 -51.47471 1.60874 2.02675 -51.45847 698.45704
|
|
820.0000 -53.30989 -51.48517 1.82472 1.97800 -51.85276 651.36537
|
|
825.0000 -53.87259 -52.33400 1.53858 1.99965 -51.67768 682.32003
|
|
830.0000 -53.68332 -51.35470 2.32863 1.93210 -52.22395 630.21421
|
|
835.0000 -53.32263 -51.62018 1.70244 2.00013 -51.67383 728.14265
|
|
840.0000 -53.09623 -51.10717 1.98906 2.03539 -51.38860 711.24761
|
|
845.0000 -53.32293 -51.71703 1.60590 2.07898 -51.03606 771.16907
|
|
850.0000 -53.02189 -51.32944 1.69244 2.05674 -51.21595 715.05844
|
|
855.0000 -53.85519 -52.07048 1.78471 1.98761 -51.77503 660.19016
|
|
860.0000 -54.02095 -51.83031 2.19064 2.00531 -51.63192 684.18612
|
|
865.0000 -53.24654 -51.50967 1.73687 2.01670 -51.53981 666.66886
|
|
870.0000 -53.36865 -51.15199 2.21667 2.07470 -51.07069 765.89870
|
|
875.0000 -53.18183 -51.24882 1.93301 2.06353 -51.16100 764.45903
|
|
880.0000 -53.69211 -51.30889 2.38322 2.07473 -51.07044 760.44728
|
|
885.0000 -53.79511 -51.56623 2.22888 2.04743 -51.29127 772.07902
|
|
890.0000 -54.05078 -51.75547 2.29531 1.99722 -51.69736 662.63991
|
|
895.0000 -53.55323 -51.81895 1.73428 2.00167 -51.66134 691.13219
|
|
900.0000 -53.44659 -51.66650 1.78009 1.99529 -51.71296 648.91652
|
|
905.0000 -52.79414 -50.26931 2.52482 2.04214 -51.33404 712.51759
|
|
910.0000 -52.63036 -50.03820 2.59216 2.15475 -50.42329 834.35481
|
|
915.0000 -52.48909 -50.56786 1.92123 2.15366 -50.43207 795.59141
|
|
920.0000 -53.82687 -52.05842 1.76845 2.05400 -51.23813 706.86736
|
|
925.0000 -53.41677 -51.50342 1.91335 2.01446 -51.55792 673.39726
|
|
930.0000 -53.73190 -51.42913 2.30278 2.02200 -51.49692 715.81128
|
|
935.0000 -53.89925 -52.28000 1.61926 2.01079 -51.58761 708.74796
|
|
940.0000 -54.16401 -52.24403 1.91998 1.91701 -52.34606 615.41168
|
|
945.0000 -54.53047 -52.16631 2.36417 1.88308 -52.62041 563.88975
|
|
950.0000 -53.56293 -52.04280 1.52013 1.99726 -51.69702 671.12401
|
|
955.0000 -53.94689 -51.76474 2.18214 2.04325 -51.32504 734.77843
|
|
960.0000 -53.78550 -51.81514 1.97036 1.99324 -51.72952 677.04655
|
|
965.0000 -53.09439 -51.18398 1.91041 2.02295 -51.48921 717.41646
|
|
970.0000 -52.94210 -50.53399 2.40810 2.15580 -50.41481 864.65437
|
|
975.0000 -52.78944 -50.09848 2.69096 2.18193 -50.20351 777.41500
|
|
980.0000 -52.90800 -50.49394 2.41406 2.14262 -50.52136 842.86581
|
|
985.0000 -53.51894 -51.22833 2.29062 2.09275 -50.92473 755.44619
|
|
990.0000 -53.09425 -51.29260 1.80165 2.10212 -50.84894 803.05199
|
|
995.0000 -53.42273 -51.48929 1.93344 2.07465 -51.07112 756.06997
|
|
1000.0000 -54.32921 -52.60980 1.71941 1.92985 -52.24215 605.28124
|
|
MELTING PROCESS: loop number 5 T-loop= 841.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 841.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.92350 0.20087 -1.20339
|
|
force_rgl> df(natom) 0.70432 -0.72707 -0.62235
|
|
1005.0000 -53.52678 -51.47290 2.05389 2.04809 -51.28588 694.40616
|
|
1010.0000 -53.70129 -51.44204 2.25925 2.04826 -51.28451 681.61507
|
|
1015.0000 -52.95146 -50.50226 2.44919 2.09269 -50.92524 794.24872
|
|
1020.0000 -52.37301 -50.40317 1.96984 2.23158 -49.80191 909.25080
|
|
1025.0000 -51.81247 -49.65830 2.15416 2.21074 -49.97049 862.37627
|
|
1030.0000 -52.36192 -49.17438 3.18754 2.28708 -49.35307 997.12941
|
|
1035.0000 -52.29148 -49.95875 2.33273 2.25869 -49.58270 881.57153
|
|
1040.0000 -52.48904 -50.33510 2.15394 2.22068 -49.89009 807.27450
|
|
1045.0000 -53.15886 -50.66765 2.49122 2.20970 -49.97889 886.96845
|
|
1050.0000 -53.03757 -50.59420 2.44337 2.08040 -51.02460 769.74130
|
|
1055.0000 -53.35103 -51.10244 2.24858 2.12632 -50.65319 838.51592
|
|
1060.0000 -54.13238 -51.81628 2.31610 2.05278 -51.24799 767.89540
|
|
1065.0000 -53.73502 -51.70161 2.03341 2.01531 -51.55098 705.17622
|
|
1070.0000 -53.65325 -51.25318 2.40007 2.08807 -50.96253 772.76573
|
|
1075.0000 -52.94409 -50.47143 2.47266 2.13361 -50.59426 807.51577
|
|
1080.0000 -53.37569 -51.15377 2.22193 2.10245 -50.84625 817.04164
|
|
1085.0000 -52.88093 -50.87621 2.00472 2.11030 -50.78275 785.18461
|
|
1090.0000 -52.68586 -49.39138 3.29447 2.17774 -50.23738 840.29841
|
|
1095.0000 -52.17802 -49.88215 2.29587 2.25650 -49.60035 941.82013
|
|
1100.0000 -52.84175 -50.58440 2.25734 2.26194 -49.55636 924.08605
|
|
1105.0000 -53.98316 -50.95142 3.03174 2.20554 -50.01254 884.25136
|
|
1110.0000 -53.15393 -50.83895 2.31498 2.12657 -50.65122 807.07315
|
|
1115.0000 -51.59028 -48.94738 2.64290 2.16382 -50.34992 795.88245
|
|
1120.0000 -52.38405 -50.09192 2.29213 2.29741 -49.26953 924.04663
|
|
1125.0000 -52.00482 -49.88371 2.12112 2.17344 -50.27214 861.63180
|
|
1130.0000 -52.82263 -50.54986 2.27277 2.18254 -50.19857 834.08176
|
|
1135.0000 -52.26678 -49.76731 2.49947 2.17433 -50.26492 874.40256
|
|
1140.0000 -52.18873 -49.35178 2.83695 2.29077 -49.32322 901.59812
|
|
1145.0000 -53.38626 -50.34234 3.04391 2.17945 -50.22350 859.67355
|
|
1150.0000 -52.17424 -50.25538 1.91886 2.17476 -50.26147 808.25928
|
|
1155.0000 -52.82879 -50.67002 2.15876 2.14617 -50.49270 831.11444
|
|
1160.0000 -52.22011 -50.13299 2.08712 2.13137 -50.61239 816.98417
|
|
1165.0000 -52.41961 -49.72055 2.69907 2.19252 -50.11780 824.08933
|
|
1170.0000 -51.87595 -49.36329 2.51266 2.30514 -49.20697 959.22967
|
|
1175.0000 -52.51133 -50.06649 2.44484 2.29299 -49.30526 984.89908
|
|
1180.0000 -52.16710 -49.71004 2.45706 2.22873 -49.82499 916.25587
|
|
1185.0000 -52.52498 -49.92323 2.60175 2.19602 -50.08951 893.26042
|
|
1190.0000 -52.31934 -49.67945 2.63989 2.21946 -49.89993 879.84296
|
|
1195.0000 -53.35180 -50.37569 2.97610 2.19102 -50.12993 833.51405
|
|
1200.0000 -52.60506 -50.30196 2.30310 2.16553 -50.33613 846.12782
|
|
1205.0000 -53.94294 -51.39252 2.55042 2.09976 -50.86803 790.44431
|
|
1210.0000 -52.72398 -49.85914 2.86484 2.12771 -50.64194 813.22951
|
|
1215.0000 -53.20327 -50.90093 2.30234 2.14410 -50.50944 800.12246
|
|
1220.0000 -52.29187 -50.37344 1.91843 2.15508 -50.42060 808.35463
|
|
1225.0000 -52.52144 -49.99514 2.52630 2.19274 -50.11605 873.95939
|
|
1230.0000 -52.61952 -50.41797 2.20155 2.18998 -50.13840 902.91278
|
|
1235.0000 -52.87247 -50.28733 2.58514 2.18784 -50.15568 830.61359
|
|
1240.0000 -53.60710 -49.58708 4.02002 2.26885 -49.50048 937.98648
|
|
1245.0000 -52.53261 -50.47339 2.05922 2.19228 -50.11974 843.52367
|
|
1250.0000 -53.59794 -51.34681 2.25113 2.09434 -50.91189 734.09122
|
|
MELTING PROCESS: loop number 6 T-loop= 941.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 941.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.84289 1.36156 2.24239
|
|
force_rgl> df(natom) 0.20123 0.39000 3.38269
|
|
1255.0000 -52.70327 -49.33006 3.37321 2.16792 -50.31674 875.57853
|
|
1260.0000 -53.35984 -50.00767 3.35217 2.26665 -49.51831 1020.67750
|
|
1265.0000 -51.49458 -48.04555 3.44903 2.29675 -49.27484 954.26814
|
|
1270.0000 -52.27839 -48.66721 3.61118 2.48315 -47.76732 1154.14682
|
|
1275.0000 -51.84345 -48.92738 2.91607 2.32260 -49.06578 1026.86687
|
|
1280.0000 -52.19312 -48.68792 3.50519 2.32536 -49.04348 945.93041
|
|
1285.0000 -51.53126 -49.01065 2.52061 2.38564 -48.55592 989.23948
|
|
1290.0000 -52.46935 -48.86733 3.60202 2.28952 -49.33334 986.23588
|
|
1295.0000 -51.83648 -49.46397 2.37251 2.33590 -48.95819 1025.22942
|
|
1300.0000 -50.61826 -47.70312 2.91513 2.35157 -48.83147 930.46088
|
|
1305.0000 -51.11827 -48.27900 2.83927 2.44243 -48.09666 1034.78450
|
|
1310.0000 -52.98850 -48.80778 4.18073 2.36282 -48.74049 1076.60812
|
|
1315.0000 -53.89953 -50.97101 2.92852 2.20629 -50.00648 948.66004
|
|
1320.0000 -52.61501 -49.30775 3.30727 2.19603 -50.08941 896.26217
|
|
1325.0000 -51.80819 -48.72080 3.08740 2.33800 -48.94122 1003.90097
|
|
1330.0000 -51.21854 -47.30253 3.91601 2.42769 -48.21589 1113.58966
|
|
1335.0000 -50.16464 -48.04612 2.11853 2.51309 -47.52519 1194.41527
|
|
1340.0000 -52.10985 -49.07139 3.03846 2.33581 -48.95898 959.44614
|
|
1345.0000 -52.45021 -48.97965 3.47056 2.31534 -49.12447 990.79941
|
|
1350.0000 -52.04975 -48.77721 3.27254 2.32583 -49.03964 1006.66229
|
|
1355.0000 -52.82704 -49.84027 2.98677 2.37292 -48.65886 1110.89050
|
|
1360.0000 -51.46642 -48.68224 2.78418 2.28943 -49.33403 920.45958
|
|
1365.0000 -51.88418 -48.32643 3.55775 2.38008 -48.60095 1029.92975
|
|
1370.0000 -51.80822 -48.86558 2.94264 2.38724 -48.54299 1113.57554
|
|
1375.0000 -51.15080 -47.87138 3.27942 2.39385 -48.48954 1092.42816
|
|
1380.0000 -51.80780 -49.08225 2.72556 2.39133 -48.50989 1087.31443
|
|
1385.0000 -51.97436 -48.84804 3.12632 2.27758 -49.42986 951.15873
|
|
1390.0000 -50.95483 -47.99268 2.96215 2.35876 -48.77334 952.38769
|
|
1395.0000 -53.18807 -49.69018 3.49788 2.31047 -49.16392 1009.49770
|
|
1400.0000 -52.36384 -49.45226 2.91158 2.27444 -49.45531 930.59432
|
|
1405.0000 -52.81439 -49.85699 2.95740 2.28715 -49.35250 971.04645
|
|
1410.0000 -52.15805 -49.59545 2.56259 2.26221 -49.55417 947.62097
|
|
1415.0000 -51.49212 -48.95011 2.54201 2.33724 -48.94735 958.06738
|
|
1420.0000 -51.30947 -47.73128 3.57819 2.45516 -47.99370 1091.47325
|
|
1425.0000 -51.92180 -48.82711 3.09468 2.43131 -48.18658 1062.58735
|
|
1430.0000 -51.54035 -49.56252 1.97783 2.29015 -49.32819 916.58907
|
|
1435.0000 -52.76899 -49.49440 3.27458 2.31996 -49.08717 974.42915
|
|
1440.0000 -52.36106 -49.39883 2.96223 2.16549 -50.33644 865.24168
|
|
1445.0000 -52.97096 -49.70697 3.26399 2.22773 -49.83306 859.61181
|
|
1450.0000 -52.14238 -50.04245 2.09993 2.23792 -49.75064 931.28005
|
|
1455.0000 -52.43581 -49.58854 2.84726 2.21347 -49.94841 891.28867
|
|
1460.0000 -52.74871 -50.45205 2.29666 2.20415 -50.02373 831.32449
|
|
1465.0000 -52.49789 -50.12464 2.37325 2.17836 -50.23238 876.00163
|
|
1470.0000 -52.47166 -49.85537 2.61629 2.22937 -49.81983 807.21588
|
|
1475.0000 -52.48556 -49.57112 2.91444 2.23909 -49.74119 903.08463
|
|
1480.0000 -51.69203 -48.92813 2.76390 2.34714 -48.86735 968.15318
|
|
1485.0000 -52.73408 -50.19631 2.53777 2.30971 -49.17005 998.16062
|
|
1490.0000 -51.04788 -48.50305 2.54483 2.28815 -49.34442 919.48314
|
|
1495.0000 -52.01695 -49.83232 2.18463 2.29627 -49.27870 949.11869
|
|
1500.0000 -51.88453 -49.50502 2.37951 2.20748 -49.99681 871.43354
|
|
MELTING PROCESS: loop number 7 T-loop= 1041.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1041.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.77077 0.44871 -4.35943
|
|
force_rgl> df(natom) -1.09521 -0.27812 3.47406
|
|
1505.0000 -51.52281 -48.03497 3.48785 2.37596 -48.63427 993.76004
|
|
1510.0000 -51.85247 -48.86465 2.98782 2.37448 -48.64621 1013.44665
|
|
1515.0000 -51.58845 -48.60749 2.98097 2.32442 -49.05107 1035.09541
|
|
1520.0000 -50.59378 -47.75192 2.84187 2.44513 -48.07481 1130.60094
|
|
1525.0000 -51.65198 -48.94365 2.70832 2.47018 -47.87221 1184.63130
|
|
1530.0000 -51.02118 -47.18733 3.83384 2.45654 -47.98254 1170.75048
|
|
1535.0000 -52.41953 -49.02620 3.39334 2.39860 -48.45112 1154.60039
|
|
1540.0000 -51.73260 -49.01470 2.71790 2.34452 -48.88850 1049.24298
|
|
1545.0000 -51.14232 -48.88342 2.25890 2.30327 -49.22209 1009.40296
|
|
1550.0000 -52.07140 -49.31562 2.75577 2.35729 -48.78524 1039.74587
|
|
1555.0000 -50.71797 -47.05358 3.66439 2.44253 -48.09588 1066.07169
|
|
1560.0000 -51.43489 -47.34908 4.08581 2.49428 -47.67731 1199.24507
|
|
1565.0000 -51.80972 -48.52572 3.28400 2.45266 -48.01388 1142.78913
|
|
1570.0000 -52.89616 -49.98215 2.91401 2.30180 -49.23404 998.77469
|
|
1575.0000 -52.24395 -48.70483 3.53912 2.28729 -49.35139 965.42251
|
|
1580.0000 -51.34312 -48.32994 3.01318 2.41730 -48.29993 1108.26874
|
|
1585.0000 -53.06191 -49.70144 3.36048 2.36563 -48.71776 1001.37703
|
|
1590.0000 -51.01416 -47.69197 3.32219 2.32574 -49.04041 1029.11270
|
|
1595.0000 -51.87482 -48.69590 3.17892 2.46634 -47.90329 1123.83808
|
|
1600.0000 -51.34652 -48.37276 2.97376 2.42519 -48.23610 1122.52025
|
|
1605.0000 -51.73205 -48.05675 3.67531 2.42638 -48.22645 1127.36399
|
|
1610.0000 -52.19626 -49.68776 2.50850 2.39794 -48.45650 1007.23023
|
|
1615.0000 -52.49280 -50.05024 2.44256 2.26684 -49.51676 933.74959
|
|
1620.0000 -51.33162 -48.19430 3.13732 2.37199 -48.66637 1028.11688
|
|
1625.0000 -52.67365 -50.06696 2.60669 2.28624 -49.35986 976.40632
|
|
1630.0000 -52.00303 -49.12293 2.88010 2.29495 -49.28939 1024.29173
|
|
1635.0000 -51.53738 -48.57031 2.96707 2.42004 -48.27777 1129.10467
|
|
1640.0000 -51.46678 -48.04745 3.41932 2.41327 -48.33247 1084.58191
|
|
1645.0000 -52.27999 -49.43606 2.84393 2.31296 -49.14372 1014.89455
|
|
1650.0000 -52.26630 -49.03944 3.22686 2.29724 -49.27091 936.38701
|
|
1655.0000 -52.65764 -50.16730 2.49034 2.30515 -49.20690 978.73377
|
|
1660.0000 -52.13614 -48.20490 3.93124 2.31100 -49.15962 973.12565
|
|
1665.0000 -50.39590 -47.53688 2.85902 2.45989 -47.95542 1053.40398
|
|
1670.0000 -51.10037 -47.66432 3.43605 2.53894 -47.31611 1207.60979
|
|
1675.0000 -50.77013 -48.67782 2.09231 2.45284 -48.01245 1063.71449
|
|
1680.0000 -51.26259 -47.90497 3.35762 2.37862 -48.61273 1072.20652
|
|
1685.0000 -51.02682 -48.22878 2.79804 2.51704 -47.49324 1144.87064
|
|
1690.0000 -51.91818 -48.75414 3.16404 2.35790 -48.78033 1053.02204
|
|
1695.0000 -51.24229 -48.02291 3.21938 2.41360 -48.32986 1108.69177
|
|
1700.0000 -50.18478 -47.04275 3.14203 2.52573 -47.42294 1118.28982
|
|
1705.0000 -51.26434 -47.49599 3.76835 2.47877 -47.80276 1092.87268
|
|
1710.0000 -50.73489 -46.90187 3.83302 2.49185 -47.69697 1135.00741
|
|
1715.0000 -50.36533 -47.56651 2.79883 2.63647 -46.52736 1301.36186
|
|
1720.0000 -51.79811 -48.50358 3.29453 2.46190 -47.93919 1083.80563
|
|
1725.0000 -51.74962 -48.31020 3.43942 2.40009 -48.43912 1113.20470
|
|
1730.0000 -52.83530 -49.19752 3.63778 2.26685 -49.51666 943.02397
|
|
1735.0000 -51.79246 -48.35760 3.43485 2.37885 -48.61083 1015.36071
|
|
1740.0000 -51.80997 -48.22881 3.58115 2.39595 -48.47256 1049.45590
|
|
1745.0000 -51.40322 -48.52203 2.88119 2.38460 -48.56440 1082.99841
|
|
1750.0000 -51.87458 -49.10373 2.77085 2.35614 -48.79453 971.55419
|
|
MELTING PROCESS: loop number 8 T-loop= 1141.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1141.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.46461 0.07709 0.76868
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|
force_rgl> df(natom) -5.56232 3.37955 1.55448
|
|
1755.0000 -51.59081 -48.44702 3.14379 2.34815 -48.85915 1028.41471
|
|
1760.0000 -51.93762 -48.38100 3.55663 2.39324 -48.49450 1042.96536
|
|
1765.0000 -51.06888 -48.51611 2.55277 2.44548 -48.07202 1021.46657
|
|
1770.0000 -51.61161 -48.60207 3.00955 2.40873 -48.36919 1024.18976
|
|
1775.0000 -51.22928 -48.12525 3.10403 2.36997 -48.68266 1050.25222
|
|
1780.0000 -51.49199 -49.19563 2.29636 2.36924 -48.68858 1064.67852
|
|
1785.0000 -51.02769 -47.08875 3.93894 2.42289 -48.25470 1164.49897
|
|
1790.0000 -51.32593 -48.68457 2.64137 2.39930 -48.44544 1086.87571
|
|
1795.0000 -51.65592 -48.72181 2.93411 2.37477 -48.64386 1051.79002
|
|
1800.0000 -52.02218 -49.38968 2.63251 2.35211 -48.82716 1039.74222
|
|
1805.0000 -50.67336 -47.66543 3.00793 2.38581 -48.55457 1133.24192
|
|
1810.0000 -50.46620 -47.70945 2.75675 2.50157 -47.61833 1171.82664
|
|
1815.0000 -51.63254 -48.81415 2.81839 2.34599 -48.87659 966.41455
|
|
1820.0000 -50.97537 -47.43240 3.54297 2.44444 -48.08041 1082.79403
|
|
1825.0000 -50.31700 -46.91149 3.40552 2.54681 -47.25250 1191.29156
|
|
1830.0000 -50.93216 -48.27086 2.66130 2.55234 -47.20776 1229.07384
|
|
1835.0000 -51.58681 -48.60034 2.98647 2.33563 -48.96038 969.32295
|
|
1840.0000 -52.90598 -49.49853 3.40746 2.33348 -48.97777 964.16909
|
|
1845.0000 -51.85932 -48.65067 3.20865 2.27413 -49.45779 941.89669
|
|
1850.0000 -50.09421 -46.25390 3.84031 2.55493 -47.18678 1117.90168
|
|
1855.0000 -51.80740 -49.13733 2.67007 2.49438 -47.67652 1058.58888
|
|
1860.0000 -51.54354 -48.61186 2.93168 2.39094 -48.51309 1045.23124
|
|
1865.0000 -52.22599 -49.60756 2.61843 2.34581 -48.87807 997.42476
|
|
1870.0000 -50.80531 -47.63665 3.16866 2.38816 -48.53555 1055.88890
|
|
1875.0000 -52.42744 -49.10916 3.31828 2.35431 -48.80934 1069.12437
|
|
1880.0000 -50.59189 -47.66831 2.92357 2.44080 -48.10986 1135.73118
|
|
1885.0000 -50.96264 -47.76171 3.20093 2.47583 -47.82650 1079.36117
|
|
1890.0000 -49.91162 -45.82202 4.08960 2.53439 -47.35290 1023.30501
|
|
1895.0000 -51.93088 -47.16154 4.76935 2.64339 -46.47139 1328.56800
|
|
1900.0000 -51.36173 -48.81310 2.54863 2.37314 -48.65701 1013.40254
|
|
1905.0000 -51.15996 -47.30644 3.85352 2.50273 -47.60897 1158.30154
|
|
1910.0000 -51.33662 -48.00582 3.33080 2.53118 -47.37891 1114.09349
|
|
1915.0000 -52.10251 -48.84274 3.25977 2.36939 -48.68734 1003.34287
|
|
1920.0000 -51.05126 -47.82033 3.23093 2.52402 -47.43679 1227.17228
|
|
1925.0000 -51.54476 -47.71570 3.82906 2.49438 -47.67651 1141.63404
|
|
1930.0000 -50.94379 -48.30085 2.64294 2.43515 -48.15550 1073.68481
|
|
1935.0000 -50.65996 -47.69779 2.96217 2.43859 -48.12770 1065.70203
|
|
1940.0000 -50.53593 -47.86673 2.66920 2.42935 -48.20241 1107.59089
|
|
1945.0000 -51.39151 -49.08431 2.30719 2.34936 -48.84936 1054.52591
|
|
1950.0000 -51.21431 -48.27399 2.94032 2.40583 -48.39266 1022.60176
|
|
1955.0000 -52.57014 -48.47939 4.09075 2.38025 -48.59953 1060.10830
|
|
1960.0000 -51.52842 -47.86312 3.66530 2.43031 -48.19468 1091.67405
|
|
1965.0000 -50.82187 -47.44843 3.37343 2.45573 -47.98912 1092.01916
|
|
1970.0000 -51.61258 -47.65161 3.96097 2.47022 -47.87192 1102.32605
|
|
1975.0000 -51.99850 -48.84386 3.15464 2.48158 -47.77999 1162.82161
|
|
1980.0000 -51.19176 -46.81839 4.37337 2.45538 -47.99192 1104.75020
|
|
1985.0000 -51.67529 -48.08193 3.59335 2.43514 -48.15564 1150.02834
|
|
1990.0000 -50.28882 -47.00963 3.27919 2.53373 -47.35824 1172.62180
|
|
1995.0000 -52.07956 -48.53445 3.54511 2.45613 -47.98583 1106.66928
|
|
2000.0000 -52.13292 -48.60603 3.52689 2.38587 -48.55409 1049.55509
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 2.2120475 [s].
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|
main_MD> Deallocating global variables
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