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_51.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 = 51 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: 51 5100
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main_MD> Size of nv and nvoiz: 51 5100
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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 = 51
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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> 8.5156933860188994E-002 8.4678458746645036E-002 -5.8257382578409282E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32842719560325495 0.33718445910424399 0.31511077607618648 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8719722439997878E-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) 0.76202 -1.47107 1.20036
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force_rgl> df(natom) 0.47897 -0.68387 -1.91218
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preparo> THERMALIZATION PROCESS AT 304.16385942911052
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -126.33753929456539 2.0988739567965351 -128.43641325136193 3.7789554886028448E-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= 404.00000000000000
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main_MD> interactions number 1 at Temperature= 404.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.93224 0.48868 -1.20315
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force_rgl> df(natom) -0.76681 0.08403 1.74652
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5.0000 -128.33033 -126.16931 2.16102 1.75377 -126.33136 340.17111
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10.0000 -128.01624 -125.65385 2.36239 1.79377 -125.78132 370.25498
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15.0000 -128.04763 -125.59384 2.45379 1.80186 -125.67002 378.14293
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20.0000 -127.46132 -124.76053 2.70078 1.82795 -125.31122 399.78929
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25.0000 -128.06712 -125.36913 2.69799 1.83762 -125.17827 393.21269
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30.0000 -128.25387 -125.32754 2.92633 1.83992 -125.14660 402.87482
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35.0000 -127.36334 -124.70905 2.65428 1.85319 -124.96403 409.06894
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40.0000 -127.61356 -123.97263 3.64093 1.90239 -124.28741 473.95645
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45.0000 -127.99262 -124.98203 3.01059 1.89847 -124.34133 460.77456
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50.0000 -127.57151 -124.85556 2.71596 1.85028 -125.00409 417.31517
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55.0000 -128.34241 -125.67510 2.66731 1.83729 -125.18279 408.40975
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60.0000 -128.07048 -125.99985 2.07063 1.77735 -126.00702 351.53045
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65.0000 -128.36317 -126.19644 2.16673 1.77417 -126.05078 350.02172
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70.0000 -128.54215 -125.90302 2.63913 1.76622 -126.16010 343.67375
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75.0000 -128.10237 -125.65902 2.44335 1.79528 -125.76049 373.58788
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80.0000 -128.18581 -125.23062 2.95518 1.80905 -125.57116 378.66549
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85.0000 -127.97172 -125.14082 2.83089 1.86082 -124.85912 432.43780
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90.0000 -128.35202 -125.84365 2.50837 1.83052 -125.27590 406.47137
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95.0000 -128.00995 -125.98307 2.02688 1.78049 -125.96393 366.70710
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100.0000 -128.04301 -125.29156 2.75145 1.80887 -125.57366 377.19553
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105.0000 -128.25918 -125.46839 2.79079 1.80490 -125.62825 368.85038
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110.0000 -127.33438 -124.83825 2.49614 1.84911 -125.02015 414.30018
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115.0000 -127.27917 -124.52879 2.75038 1.83459 -125.21990 396.66791
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120.0000 -128.23116 -125.04989 3.18127 1.86531 -124.79747 419.65098
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125.0000 -127.86377 -125.10767 2.75609 1.82504 -125.35127 397.22435
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130.0000 -128.32932 -125.79652 2.53280 1.80098 -125.68212 365.94676
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135.0000 -127.78144 -125.43579 2.34565 1.79569 -125.75488 362.68648
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140.0000 -127.78453 -125.57818 2.20635 1.80385 -125.64271 379.01084
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145.0000 -128.18509 -125.08463 3.10046 1.85923 -124.88105 426.54144
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150.0000 -127.65923 -125.02024 2.63899 1.84813 -125.03364 393.32353
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155.0000 -127.06542 -124.22513 2.84029 1.86542 -124.79590 408.87342
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160.0000 -127.67438 -124.79275 2.88163 1.89379 -124.40581 424.42907
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165.0000 -127.80799 -125.38504 2.42295 1.85091 -124.99547 369.51050
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170.0000 -127.82655 -125.79744 2.02911 1.81397 -125.50349 341.30255
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175.0000 -127.45527 -124.74516 2.71011 1.84464 -125.08170 387.95430
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180.0000 -127.07397 -124.47776 2.59621 1.91002 -124.18260 446.35971
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185.0000 -127.02926 -124.12363 2.90563 1.89590 -124.37667 432.86423
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190.0000 -127.56511 -124.93266 2.63245 1.87991 -124.59666 419.91384
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195.0000 -127.54860 -125.12562 2.42297 1.84604 -125.06236 392.78735
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200.0000 -127.50178 -124.93106 2.57072 1.86277 -124.83228 408.83898
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205.0000 -127.57493 -124.76085 2.81408 1.86910 -124.74524 420.62983
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210.0000 -127.42470 -124.75205 2.67265 1.89839 -124.34246 441.47691
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215.0000 -127.52698 -125.03341 2.49357 1.85968 -124.87490 404.08791
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220.0000 -127.48315 -125.05900 2.42415 1.83278 -125.24483 368.73122
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225.0000 -127.03310 -124.55962 2.47348 1.84735 -125.04446 383.95215
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230.0000 -127.19481 -124.42881 2.76600 1.88772 -124.48917 418.38915
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235.0000 -127.60467 -124.84666 2.75800 1.88551 -124.51961 430.46097
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240.0000 -126.92954 -124.80427 2.12527 1.86241 -124.83724 400.62204
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245.0000 -127.52308 -124.87161 2.65147 1.86388 -124.81712 408.38592
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250.0000 -127.39625 -124.81535 2.58090 1.84710 -125.04788 408.03854
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MELTING PROCESS: loop number 2 T-loop= 504.00000000000000
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main_MD> interactions number 2 at Temperature= 504.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.50189 -1.60151 -0.56947
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force_rgl> df(natom) -5.25556 0.77257 0.73078
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255.0000 -127.11516 -124.54601 2.56915 1.91247 -124.14887 461.30082
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260.0000 -127.20267 -123.63218 3.57049 1.94486 -123.70340 477.91815
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265.0000 -126.61708 -123.31150 3.30559 1.97364 -123.30765 493.52608
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270.0000 -126.60850 -123.61238 2.99612 1.97592 -123.27620 514.62969
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275.0000 -126.30532 -123.92057 2.38475 1.95668 -123.54082 485.18352
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280.0000 -127.21947 -123.85465 3.36482 1.93718 -123.80904 471.72402
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285.0000 -127.04412 -123.80578 3.23834 1.92409 -123.98902 447.37129
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290.0000 -125.97455 -122.36138 3.61318 1.97335 -123.31166 492.97397
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295.0000 -126.45963 -123.31125 3.14839 1.99327 -123.03769 498.38890
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300.0000 -126.47172 -122.92528 3.54644 1.97882 -123.23637 495.35487
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305.0000 -126.09274 -123.37212 2.72062 1.96416 -123.43800 478.38132
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310.0000 -126.52991 -123.63664 2.89327 1.97971 -123.22416 506.33298
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315.0000 -126.31679 -123.09070 3.22609 1.95783 -123.52504 470.64629
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320.0000 -126.70996 -123.46455 3.24541 1.96299 -123.45412 475.56022
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325.0000 -125.92009 -122.51994 3.40015 2.01128 -122.78997 513.09109
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330.0000 -125.95821 -122.71847 3.23974 2.05066 -122.24842 535.72976
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335.0000 -126.51126 -123.96062 2.55065 1.95085 -123.62100 478.54118
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340.0000 -126.36875 -123.09535 3.27339 1.95346 -123.58520 487.93223
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345.0000 -127.55413 -124.15176 3.40237 1.96754 -123.39154 462.04242
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350.0000 -127.10798 -123.50457 3.60341 1.93229 -123.87626 506.72225
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355.0000 -126.83516 -123.53597 3.29918 1.94027 -123.76655 474.50106
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360.0000 -126.99363 -123.66736 3.32626 1.94763 -123.66536 497.20980
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365.0000 -126.43116 -123.35651 3.07465 1.97619 -123.27253 483.78934
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370.0000 -126.71283 -123.39511 3.31772 1.97173 -123.33386 476.47540
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375.0000 -126.30567 -122.49769 3.80798 2.01178 -122.78308 549.63826
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380.0000 -126.47394 -122.84494 3.62900 1.98086 -123.20838 493.71604
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385.0000 -126.15552 -122.74062 3.41490 2.00113 -122.92953 513.32266
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390.0000 -126.77515 -122.64334 4.13182 2.01282 -122.76881 543.50273
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395.0000 -125.79006 -122.52146 3.26860 2.00075 -122.93477 551.09803
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400.0000 -127.34760 -123.38563 3.96197 2.01333 -122.76183 535.53355
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405.0000 -127.25959 -123.94535 3.31424 1.93234 -123.87562 484.20645
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410.0000 -126.91676 -123.56985 3.34692 1.94714 -123.67206 499.28748
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415.0000 -127.19425 -123.73305 3.46120 1.93327 -123.86277 503.60874
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420.0000 -126.95171 -123.83280 3.11891 1.95390 -123.57906 522.42327
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425.0000 -126.63974 -123.08794 3.55180 1.96359 -123.44588 539.50291
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430.0000 -126.50675 -122.74569 3.76106 2.02111 -122.65475 568.79910
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435.0000 -126.38102 -122.49412 3.88689 2.00766 -122.83980 545.57733
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440.0000 -126.27461 -122.62654 3.64807 2.01270 -122.77040 556.78520
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445.0000 -126.41354 -123.06019 3.35335 1.99256 -123.04745 535.26859
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450.0000 -127.54998 -125.06531 2.48467 1.94113 -123.75471 518.07773
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455.0000 -127.52873 -124.31196 3.21678 1.86491 -124.80296 448.84896
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460.0000 -126.91050 -123.22182 3.68869 1.93670 -123.81565 502.86715
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465.0000 -126.88035 -123.98286 2.89750 1.95578 -123.55318 513.88953
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470.0000 -126.95288 -123.34022 3.61266 1.98634 -123.13299 530.56039
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475.0000 -127.14184 -123.55959 3.58225 1.95438 -123.57245 516.97881
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480.0000 -127.15978 -123.65459 3.50520 1.94019 -123.76764 494.97823
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485.0000 -127.07868 -123.77356 3.30512 1.94602 -123.68748 498.28580
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490.0000 -125.92153 -122.66021 3.26132 1.97466 -123.29352 503.38797
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495.0000 -126.52443 -123.47122 3.05321 1.99246 -123.04881 514.24082
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500.0000 -126.37754 -122.97056 3.40698 1.95228 -123.60140 487.16324
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MELTING PROCESS: loop number 3 T-loop= 604.00000000000000
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main_MD> interactions number 3 at Temperature= 604.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.60344 -0.83591 0.63246
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force_rgl> df(natom) 1.79186 0.80832 -0.27718
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505.0000 -125.12298 -121.87597 3.24702 2.07210 -121.95360 575.53658
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510.0000 -125.37544 -121.75414 3.62130 2.09574 -121.62845 567.17870
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515.0000 -125.67179 -122.22266 3.44914 2.06911 -121.99472 556.66563
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520.0000 -125.44882 -121.52553 3.92329 2.07443 -121.92150 561.22985
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525.0000 -125.12209 -121.57534 3.54675 2.12041 -121.28912 598.45927
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530.0000 -123.87932 -120.00139 3.87793 2.13328 -121.11217 592.03054
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535.0000 -124.90243 -119.92126 4.98117 2.22886 -119.79777 671.92119
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540.0000 -125.60200 -120.83579 4.76621 2.14930 -120.89179 615.09643
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545.0000 -125.64064 -121.40405 4.23659 2.16287 -120.70522 651.65841
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550.0000 -124.68569 -120.85933 3.82636 2.13169 -121.13410 616.07093
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555.0000 -124.90457 -120.50740 4.39717 2.15611 -120.79815 633.48122
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560.0000 -125.65650 -121.82170 3.83480 2.14498 -120.95125 633.93654
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565.0000 -125.28900 -121.91754 3.37146 2.11726 -121.33254 606.24827
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570.0000 -125.47690 -121.81860 3.65830 2.09215 -121.67784 568.77596
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575.0000 -125.17723 -120.95908 4.21815 2.12278 -121.25655 591.41398
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580.0000 -124.49344 -120.40533 4.08811 2.17014 -120.60525 626.49856
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585.0000 -124.96078 -121.14062 3.82016 2.16187 -120.71900 629.52852
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590.0000 -125.16017 -121.84932 3.31085 2.10285 -121.53068 576.35237
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595.0000 -126.10085 -121.51774 4.58311 2.07987 -121.84663 569.25881
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600.0000 -125.84629 -122.38359 3.46270 2.04747 -122.29232 569.39038
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605.0000 -125.06914 -121.47872 3.59042 2.08172 -121.82130 580.84728
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610.0000 -124.61267 -119.72894 4.88372 2.13603 -121.07435 592.19686
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615.0000 -125.08221 -120.97483 4.10738 2.20260 -120.15878 652.47856
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620.0000 -123.75793 -119.38722 4.37071 2.21075 -120.04675 647.52177
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625.0000 -123.97292 -119.88561 4.08731 2.27660 -119.14113 718.58949
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630.0000 -124.68410 -121.07416 3.60993 2.19223 -120.30144 644.41935
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635.0000 -125.10752 -120.60112 4.50640 2.17554 -120.53103 648.05825
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640.0000 -125.67395 -122.02048 3.65347 2.11322 -121.38807 610.63281
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645.0000 -124.97948 -121.31695 3.66253 2.11675 -121.33951 622.52454
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650.0000 -125.28967 -121.17774 4.11193 2.10235 -121.53758 598.38167
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655.0000 -124.40592 -119.89126 4.51466 2.17325 -120.56250 639.04486
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660.0000 -124.85729 -120.34855 4.50874 2.17242 -120.57394 622.48546
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665.0000 -125.25389 -121.09829 4.15561 2.16350 -120.69651 627.03658
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670.0000 -124.39742 -120.33519 4.06223 2.16356 -120.69576 624.07910
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675.0000 -125.22242 -121.08825 4.13417 2.16637 -120.65705 666.82024
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680.0000 -124.98659 -120.99511 3.99149 2.11350 -121.38425 604.81202
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685.0000 -125.14414 -120.73243 4.41171 2.18298 -120.42872 662.25533
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690.0000 -123.94226 -120.51730 3.42497 2.17703 -120.51056 657.89258
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695.0000 -124.35347 -119.97582 4.37766 2.17730 -120.50684 645.65515
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700.0000 -125.33200 -121.38776 3.94424 2.17679 -120.51383 643.27806
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705.0000 -125.25000 -121.19032 4.05969 2.12871 -121.17495 631.92511
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710.0000 -125.87063 -122.33617 3.53446 2.07669 -121.89046 556.10562
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715.0000 -124.89479 -121.07809 3.81670 2.10524 -121.49777 568.87409
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720.0000 -124.63072 -120.68055 3.95017 2.16681 -120.65109 636.56429
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725.0000 -124.54739 -120.89260 3.65479 2.14133 -121.00150 601.95198
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730.0000 -124.94538 -120.87713 4.06825 2.14957 -120.88810 596.79728
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735.0000 -125.84572 -121.53749 4.30823 2.11896 -121.30910 580.21692
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740.0000 -125.72577 -121.94783 3.77795 2.11698 -121.33631 605.84712
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745.0000 -125.74980 -121.82809 3.92172 2.07563 -121.90501 555.60389
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750.0000 -126.43800 -121.99309 4.44491 2.05007 -122.25653 557.56842
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MELTING PROCESS: loop number 4 T-loop= 704.00000000000000
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main_MD> interactions number 4 at Temperature= 704.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.55141 0.45250 0.79832
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force_rgl> df(natom) 0.78044 0.21021 -0.79985
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755.0000 -125.98903 -121.64225 4.34679 2.09655 -121.61735 595.37260
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760.0000 -125.14585 -121.37593 3.76992 2.09999 -121.57005 571.49542
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765.0000 -125.00701 -120.59879 4.40822 2.13259 -121.12162 599.09256
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770.0000 -124.14541 -119.99069 4.15472 2.17495 -120.53910 648.71484
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775.0000 -123.91315 -119.88913 4.02402 2.22018 -119.91704 654.84648
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780.0000 -123.50281 -118.72196 4.78086 2.23042 -119.77625 668.95149
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785.0000 -123.53282 -119.18217 4.35065 2.28860 -118.97615 703.33344
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790.0000 -124.13566 -119.87898 4.25669 2.19966 -120.19922 647.07364
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795.0000 -124.32994 -119.55977 4.77018 2.20693 -120.09928 666.34795
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800.0000 -122.93072 -118.22173 4.70900 2.33464 -118.34300 755.94798
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805.0000 -123.65796 -118.65771 5.00025 2.32803 -118.43386 720.36804
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810.0000 -122.79022 -118.39661 4.39360 2.29389 -118.90340 738.12715
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815.0000 -123.92567 -119.13839 4.78728 2.28068 -119.08506 717.01477
|
|
820.0000 -123.85143 -119.61521 4.23622 2.25277 -119.46885 702.73709
|
|
825.0000 -123.71608 -119.68879 4.02729 2.23360 -119.73249 688.99955
|
|
830.0000 -123.47041 -118.60129 4.86912 2.29705 -118.85991 744.99529
|
|
835.0000 -123.93754 -119.79790 4.13965 2.23936 -119.65337 663.67612
|
|
840.0000 -123.67749 -119.22728 4.45021 2.26974 -119.23550 685.56575
|
|
845.0000 -123.87599 -119.09603 4.77995 2.29056 -118.94921 698.82993
|
|
850.0000 -124.31216 -119.66412 4.64804 2.26665 -119.27797 712.97067
|
|
855.0000 -124.19597 -119.36712 4.82886 2.23422 -119.72400 686.65278
|
|
860.0000 -123.80813 -119.93129 3.87684 2.22318 -119.87580 688.61018
|
|
865.0000 -122.83160 -117.76309 5.06851 2.29750 -118.85379 737.11067
|
|
870.0000 -123.38876 -118.75600 4.63276 2.34423 -118.21105 739.07580
|
|
875.0000 -123.52557 -118.76854 4.75703 2.30086 -118.80750 736.17699
|
|
880.0000 -124.69677 -120.76947 3.92730 2.25449 -119.44527 708.41113
|
|
885.0000 -124.75360 -119.59522 5.15838 2.23644 -119.69352 698.69980
|
|
890.0000 -122.85323 -118.30977 4.54346 2.30904 -118.69502 736.24524
|
|
895.0000 -123.16883 -118.72487 4.44397 2.31046 -118.67556 734.29598
|
|
900.0000 -124.28466 -119.79446 4.49020 2.26075 -119.35910 717.06261
|
|
905.0000 -124.78263 -120.17546 4.60718 2.20961 -120.06244 649.19026
|
|
910.0000 -124.05402 -119.21898 4.83504 2.24318 -119.60076 684.50049
|
|
915.0000 -123.50986 -119.45158 4.05828 2.27512 -119.16157 688.12602
|
|
920.0000 -123.06483 -118.85973 4.20511 2.28192 -119.06798 692.96789
|
|
925.0000 -124.42393 -119.58377 4.84016 2.29018 -118.95447 723.39510
|
|
930.0000 -124.59125 -120.54977 4.04148 2.23718 -119.68336 703.89357
|
|
935.0000 -124.39197 -119.38803 5.00394 2.21321 -120.01300 683.31298
|
|
940.0000 -125.02885 -119.20452 5.82432 2.27765 -119.12672 718.49858
|
|
945.0000 -124.43853 -119.84452 4.59401 2.26120 -119.35298 694.27386
|
|
950.0000 -123.04104 -118.74682 4.29422 2.27076 -119.22143 702.31430
|
|
955.0000 -122.68948 -117.49692 5.19256 2.30566 -118.74158 687.48526
|
|
960.0000 -123.15416 -119.25337 3.90079 2.30521 -118.74772 712.24835
|
|
965.0000 -122.83832 -117.89485 4.94347 2.29832 -118.84245 715.70863
|
|
970.0000 -123.61041 -119.10241 4.50800 2.29722 -118.85764 703.23811
|
|
975.0000 -124.45170 -119.68677 4.76493 2.27695 -119.13637 724.13990
|
|
980.0000 -123.86527 -119.34493 4.52034 2.23793 -119.67295 688.87444
|
|
985.0000 -123.77854 -118.67336 5.10518 2.26210 -119.34063 705.01745
|
|
990.0000 -123.76227 -119.25097 4.51130 2.32099 -118.53075 755.67223
|
|
995.0000 -123.50146 -118.36946 5.13200 2.34223 -118.23866 786.04069
|
|
1000.0000 -124.02552 -120.30548 3.72004 2.28504 -119.02505 737.73801
|
|
MELTING PROCESS: loop number 5 T-loop= 804.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 804.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.93434 -3.21414 1.26742
|
|
force_rgl> df(natom) -4.27739 -0.81250 0.82270
|
|
1005.0000 -122.96798 -117.65414 5.31384 2.30096 -118.80617 715.77757
|
|
1010.0000 -123.13251 -117.43652 5.69599 2.42344 -117.12171 796.73835
|
|
1015.0000 -122.74307 -117.13171 5.61136 2.34692 -118.17405 773.71210
|
|
1020.0000 -122.69623 -115.65624 7.03999 2.44670 -116.80194 854.11589
|
|
1025.0000 -122.54018 -117.44094 5.09924 2.44346 -116.84650 816.45499
|
|
1030.0000 -122.03269 -117.67119 4.36151 2.41274 -117.26891 808.97402
|
|
1035.0000 -123.91645 -118.66112 5.25534 2.39998 -117.44441 831.78305
|
|
1040.0000 -123.24514 -116.76169 6.48346 2.35976 -117.99750 786.10401
|
|
1045.0000 -121.36310 -116.52758 4.83553 2.45142 -116.73699 847.22577
|
|
1050.0000 -122.71815 -117.69888 5.01927 2.45199 -116.72914 854.98553
|
|
1055.0000 -124.09048 -119.23058 4.85991 2.30565 -118.74168 739.22211
|
|
1060.0000 -124.18095 -119.44760 4.73335 2.23062 -119.77353 660.13755
|
|
1065.0000 -123.85330 -119.35487 4.49843 2.26853 -119.25214 715.39598
|
|
1070.0000 -122.71390 -118.32226 4.39164 2.32023 -118.54117 725.25985
|
|
1075.0000 -122.58169 -117.93586 4.64583 2.33928 -118.27918 736.23644
|
|
1080.0000 -123.62005 -117.69323 5.92683 2.38325 -117.67451 793.70344
|
|
1085.0000 -120.90477 -115.69282 5.21194 2.43359 -116.98212 845.44380
|
|
1090.0000 -120.59488 -115.94039 4.65449 2.48999 -116.20659 852.79799
|
|
1095.0000 -121.50105 -116.44847 5.05259 2.47397 -116.42683 866.54317
|
|
1100.0000 -123.20897 -117.91065 5.29832 2.42429 -117.11008 784.35937
|
|
1105.0000 -122.66043 -117.61180 5.04863 2.41071 -117.29683 816.94683
|
|
1110.0000 -123.14273 -117.09484 6.04789 2.38679 -117.62584 809.63553
|
|
1115.0000 -122.79288 -117.64240 5.15048 2.38723 -117.61980 787.52170
|
|
1120.0000 -123.11800 -117.95586 5.16215 2.36528 -117.92154 779.44063
|
|
1125.0000 -122.16552 -116.95882 5.20670 2.38130 -117.70127 771.58930
|
|
1130.0000 -122.77408 -117.06328 5.71080 2.41645 -117.21793 821.23700
|
|
1135.0000 -121.30093 -116.58067 4.72026 2.41608 -117.22303 830.95350
|
|
1140.0000 -123.59834 -117.27845 6.31989 2.39216 -117.55196 756.68902
|
|
1145.0000 -123.51445 -118.24457 5.26989 2.35500 -118.06291 765.27226
|
|
1150.0000 -123.65869 -118.64169 5.01700 2.33706 -118.30965 797.93841
|
|
1155.0000 -124.84298 -120.04573 4.79725 2.27231 -119.20013 725.00771
|
|
1160.0000 -124.54015 -119.73972 4.80044 2.19073 -120.32215 680.71395
|
|
1165.0000 -124.20973 -119.28494 4.92480 2.21037 -120.05203 700.37007
|
|
1170.0000 -122.92868 -118.29502 4.63366 2.27895 -119.10891 719.60927
|
|
1175.0000 -123.44783 -117.56156 5.88627 2.37438 -117.79648 802.38048
|
|
1180.0000 -122.48747 -117.02368 5.46379 2.43821 -116.91858 845.46137
|
|
1185.0000 -121.98501 -116.70922 5.27579 2.45257 -116.72111 813.44914
|
|
1190.0000 -122.47169 -117.45690 5.01479 2.46377 -116.56714 850.13651
|
|
1195.0000 -123.38077 -117.98380 5.39697 2.40582 -117.36402 798.57610
|
|
1200.0000 -121.56426 -115.87298 5.69128 2.47433 -116.42189 856.52743
|
|
1205.0000 -121.58358 -116.10272 5.48085 2.50142 -116.04939 870.12361
|
|
1210.0000 -121.99256 -117.38867 4.60389 2.43044 -117.02544 821.33064
|
|
1215.0000 -123.08681 -118.87868 4.20813 2.32116 -118.52839 763.69003
|
|
1220.0000 -122.65868 -117.92611 4.73258 2.33176 -118.38256 764.97273
|
|
1225.0000 -123.55446 -118.51892 5.03554 2.27985 -119.09645 720.29535
|
|
1230.0000 -123.28038 -117.54382 5.73657 2.32471 -118.47947 742.43749
|
|
1235.0000 -120.73200 -116.09261 4.63939 2.46114 -116.60326 869.24211
|
|
1240.0000 -121.75359 -115.96637 5.78722 2.53292 -115.61619 871.27777
|
|
1245.0000 -120.09943 -114.69129 5.40813 2.52642 -115.70553 883.26267
|
|
1250.0000 -121.10956 -115.73854 5.37103 2.55607 -115.29775 916.78395
|
|
MELTING PROCESS: loop number 6 T-loop= 904.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 904.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.98561 -2.77491 -0.15560
|
|
force_rgl> df(natom) 2.99524 2.65569 2.26078
|
|
1255.0000 -122.81041 -117.27397 5.53644 2.43479 -116.96570 842.48700
|
|
1260.0000 -122.81147 -117.25581 5.55566 2.44779 -116.78683 827.07798
|
|
1265.0000 -122.09353 -116.25752 5.83601 2.45738 -116.65497 830.15082
|
|
1270.0000 -120.39646 -114.59368 5.80278 2.51191 -115.90504 864.52351
|
|
1275.0000 -119.91707 -113.02607 6.89100 2.67486 -113.66416 1005.15792
|
|
1280.0000 -121.62194 -113.83808 7.78386 2.65905 -113.88160 1005.34040
|
|
1285.0000 -120.49561 -114.49176 6.00384 2.67890 -113.60862 1013.10989
|
|
1290.0000 -119.69137 -114.00592 5.68545 2.62476 -114.35312 968.16531
|
|
1295.0000 -120.41357 -114.56593 5.84764 2.64971 -114.01005 994.43270
|
|
1300.0000 -120.41209 -114.40178 6.01031 2.57639 -115.01833 911.29124
|
|
1305.0000 -121.89243 -116.15437 5.73806 2.54633 -115.43172 897.28250
|
|
1310.0000 -120.95579 -114.84339 6.11240 2.49713 -116.10834 853.95508
|
|
1315.0000 -121.84578 -115.25098 6.59480 2.59712 -114.73329 947.57965
|
|
1320.0000 -120.93228 -115.03270 5.89958 2.56846 -115.12734 944.88894
|
|
1325.0000 -120.71019 -113.55155 7.15864 2.57846 -114.98984 934.24006
|
|
1330.0000 -122.84296 -116.93799 5.90498 2.55132 -115.36313 930.66112
|
|
1335.0000 -121.38200 -114.47022 6.91178 2.56624 -115.15794 936.01815
|
|
1340.0000 -121.48796 -115.79658 5.69138 2.60480 -114.62768 961.13417
|
|
1345.0000 -122.17205 -115.82593 6.34612 2.52568 -115.71568 883.47612
|
|
1350.0000 -122.67855 -115.75293 6.92562 2.48893 -116.22113 891.48539
|
|
1355.0000 -122.38599 -116.47602 5.90997 2.51506 -115.86178 892.77484
|
|
1360.0000 -121.43897 -115.71740 5.72157 2.50964 -115.93624 897.54117
|
|
1365.0000 -121.24857 -115.23146 6.01711 2.54647 -115.42978 942.35558
|
|
1370.0000 -118.63138 -111.78409 6.84729 2.67327 -113.68601 988.15901
|
|
1375.0000 -121.56015 -115.47379 6.08636 2.66739 -113.76691 1000.57126
|
|
1380.0000 -120.28869 -113.86611 6.42257 2.62389 -114.36513 950.71962
|
|
1385.0000 -121.15561 -115.31617 5.83944 2.58595 -114.88684 933.90425
|
|
1390.0000 -123.31445 -116.34051 6.97393 2.53683 -115.56238 902.11264
|
|
1395.0000 -122.75366 -116.45049 6.30318 2.46775 -116.51233 853.97504
|
|
1400.0000 -123.02987 -116.04277 6.98710 2.48110 -116.32879 882.44179
|
|
1405.0000 -122.22993 -116.09890 6.13103 2.50974 -115.93490 881.91237
|
|
1410.0000 -121.83163 -115.63891 6.19271 2.48566 -116.26607 875.71603
|
|
1415.0000 -122.51085 -117.01624 5.49461 2.53943 -115.52662 887.92882
|
|
1420.0000 -121.23636 -116.09926 5.13710 2.45206 -116.72811 823.69583
|
|
1425.0000 -120.77034 -113.94629 6.82405 2.57990 -114.97011 924.35749
|
|
1430.0000 -120.15031 -114.86770 5.28261 2.65444 -113.94492 994.37000
|
|
1435.0000 -123.22477 -117.03527 6.18950 2.57041 -115.10060 916.44457
|
|
1440.0000 -121.09910 -115.57662 5.52248 2.47562 -116.40410 821.33323
|
|
1445.0000 -120.89823 -115.86621 5.03202 2.55679 -115.28788 900.11568
|
|
1450.0000 -120.99278 -116.14384 4.84895 2.47956 -116.35002 841.55657
|
|
1455.0000 -121.76287 -116.07377 5.68910 2.51543 -115.85661 908.46421
|
|
1460.0000 -122.42729 -115.87085 6.55644 2.50831 -115.95465 860.70935
|
|
1465.0000 -121.26581 -114.48131 6.78450 2.63731 -114.18046 977.05610
|
|
1470.0000 -121.82790 -114.75310 7.07480 2.57243 -115.07273 956.22453
|
|
1475.0000 -121.69466 -115.94861 5.74605 2.59203 -114.80329 911.69347
|
|
1480.0000 -123.02796 -116.16998 6.85798 2.51159 -115.90952 888.07070
|
|
1485.0000 -122.63544 -116.89822 5.73722 2.47472 -116.41648 873.47971
|
|
1490.0000 -122.23218 -116.32106 5.91112 2.49500 -116.13766 885.21852
|
|
1495.0000 -120.17952 -114.93447 5.24505 2.50124 -116.05178 881.73265
|
|
1500.0000 -121.92605 -116.00669 5.91936 2.55513 -115.31068 951.78566
|
|
MELTING PROCESS: loop number 7 T-loop= 1004.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1004.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.34287 2.87346 -1.05620
|
|
force_rgl> df(natom) 3.13239 1.14455 1.13993
|
|
1505.0000 -121.42999 -114.10983 7.32016 2.52694 -115.69839 928.49582
|
|
1510.0000 -120.30143 -113.97403 6.32740 2.59579 -114.75151 960.67035
|
|
1515.0000 -120.30116 -114.09731 6.20385 2.65477 -113.94042 1023.89126
|
|
1520.0000 -120.27907 -113.56606 6.71301 2.67019 -113.72835 1027.08898
|
|
1525.0000 -120.77828 -115.20577 5.57251 2.62432 -114.35917 982.99134
|
|
1530.0000 -120.01500 -113.33647 6.67853 2.60366 -114.64326 928.37098
|
|
1535.0000 -121.29366 -115.19606 6.09760 2.63030 -114.27694 951.37987
|
|
1540.0000 -120.63907 -114.94949 5.68958 2.60417 -114.63627 975.32812
|
|
1545.0000 -120.65569 -114.69108 5.96462 2.59661 -114.74028 943.09357
|
|
1550.0000 -120.86727 -115.17980 5.68747 2.56713 -115.14562 927.18860
|
|
1555.0000 -120.27326 -114.90049 5.37277 2.58260 -114.93296 929.78721
|
|
1560.0000 -120.29558 -115.05425 5.24132 2.62181 -114.39368 955.22975
|
|
1565.0000 -121.93152 -115.37124 6.56028 2.52577 -115.71441 876.04642
|
|
1570.0000 -122.69612 -117.38789 5.30824 2.44875 -116.77362 878.78469
|
|
1575.0000 -120.39025 -114.16266 6.22759 2.54458 -115.45584 910.61441
|
|
1580.0000 -120.05399 -113.52568 6.52831 2.66321 -113.82439 1025.58056
|
|
1585.0000 -121.11511 -115.23879 5.87632 2.61172 -114.53245 986.93586
|
|
1590.0000 -121.48644 -114.86694 6.61950 2.59899 -114.70745 955.50465
|
|
1595.0000 -119.93045 -114.12771 5.80274 2.64834 -114.02890 1000.07840
|
|
1600.0000 -120.37783 -114.16705 6.21078 2.69781 -113.34854 1075.57369
|
|
1605.0000 -121.59009 -114.84966 6.74042 2.63943 -114.15143 982.78927
|
|
1610.0000 -121.96907 -113.00977 8.95930 2.68030 -113.58927 1006.79396
|
|
1615.0000 -121.27236 -114.79034 6.48202 2.65760 -113.90146 1030.54901
|
|
1620.0000 -119.84399 -112.93232 6.91167 2.63907 -114.15637 957.06924
|
|
1625.0000 -121.26867 -114.57944 6.68923 2.64212 -114.11436 976.60281
|
|
1630.0000 -120.60389 -112.81078 7.79311 2.66277 -113.83042 1036.83574
|
|
1635.0000 -120.35244 -113.95355 6.39889 2.68565 -113.51578 996.34481
|
|
1640.0000 -120.23943 -114.90040 5.33903 2.61048 -114.54953 914.62144
|
|
1645.0000 -122.37339 -114.80828 7.56510 2.58067 -114.95943 947.53097
|
|
1650.0000 -121.23371 -113.55295 7.68076 2.60103 -114.67953 999.50327
|
|
1655.0000 -118.28671 -111.84891 6.43780 2.71907 -113.05619 1026.81106
|
|
1660.0000 -119.34708 -113.59078 5.75630 2.74091 -112.75572 1019.83207
|
|
1665.0000 -121.68208 -114.23244 7.44964 2.66440 -113.80800 1023.47949
|
|
1670.0000 -120.74685 -113.47145 7.27541 2.69206 -113.42754 1015.52787
|
|
1675.0000 -119.85693 -113.79453 6.06240 2.69318 -113.41213 998.63597
|
|
1680.0000 -119.97935 -113.54010 6.43925 2.70770 -113.21245 1019.43810
|
|
1685.0000 -120.49356 -114.52978 5.96377 2.64501 -114.07457 995.13177
|
|
1690.0000 -119.84798 -114.31744 5.53054 2.59146 -114.81101 943.88531
|
|
1695.0000 -119.48584 -113.35807 6.12777 2.65731 -113.90549 993.87262
|
|
1700.0000 -120.52218 -112.68061 7.84156 2.76479 -112.42734 1075.07607
|
|
1705.0000 -121.54613 -115.26533 6.28080 2.64611 -114.05947 979.46729
|
|
1710.0000 -119.99429 -113.05862 6.93567 2.66433 -113.80894 1024.49717
|
|
1715.0000 -118.39296 -112.15584 6.23712 2.78397 -112.16363 1125.23821
|
|
1720.0000 -120.25114 -112.00756 8.24358 2.79567 -112.00266 1116.64769
|
|
1725.0000 -119.19335 -111.98183 7.21152 2.80246 -111.90932 1075.63341
|
|
1730.0000 -119.53931 -112.60488 6.93443 2.74440 -112.70783 1077.80306
|
|
1735.0000 -120.65311 -113.84122 6.81189 2.72342 -112.99632 1032.23636
|
|
1740.0000 -120.41631 -113.55716 6.85915 2.67773 -113.62459 973.70119
|
|
1745.0000 -120.26883 -115.44523 4.82360 2.63101 -114.26715 963.88325
|
|
1750.0000 -121.20838 -114.46835 6.74003 2.61079 -114.54524 959.97429
|
|
MELTING PROCESS: loop number 8 T-loop= 1104.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1104.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.85353 0.17539 -1.29213
|
|
force_rgl> df(natom) -2.18416 0.75451 -0.79382
|
|
1755.0000 -120.19329 -113.84420 6.34909 2.63866 -114.16194 963.94201
|
|
1760.0000 -121.90610 -115.10098 6.80512 2.64353 -114.09504 1005.75311
|
|
1765.0000 -120.22050 -113.34556 6.87494 2.58573 -114.88981 932.38233
|
|
1770.0000 -120.71432 -111.93793 8.77639 2.77248 -112.32156 1084.32512
|
|
1775.0000 -118.53061 -110.80317 7.72744 2.85493 -111.18770 1144.87988
|
|
1780.0000 -117.49636 -109.94560 7.55077 2.91587 -110.34963 1206.83139
|
|
1785.0000 -116.70327 -108.99306 7.71021 3.03756 -108.67607 1285.12142
|
|
1790.0000 -119.56700 -112.83415 6.73285 2.86344 -111.07071 1136.41777
|
|
1795.0000 -119.56953 -111.17841 8.39112 2.76955 -112.36197 1031.92409
|
|
1800.0000 -118.90352 -111.42353 7.47999 2.86965 -110.98524 1143.23579
|
|
1805.0000 -118.66290 -111.73735 6.92555 2.74727 -112.66825 1014.99603
|
|
1810.0000 -117.71214 -109.56921 8.14293 2.85328 -111.21035 1161.82708
|
|
1815.0000 -118.67424 -110.75098 7.92327 2.93453 -110.09308 1226.12340
|
|
1820.0000 -117.34278 -110.67110 6.67168 2.88516 -110.77195 1139.71865
|
|
1825.0000 -119.87380 -111.38947 8.48433 2.82185 -111.64262 1128.35374
|
|
1830.0000 -119.53672 -111.72578 7.81094 2.79620 -111.99544 1159.50481
|
|
1835.0000 -120.04034 -112.53023 7.51012 2.81630 -111.71902 1136.47487
|
|
1840.0000 -118.83926 -110.94027 7.89899 2.83679 -111.43717 1149.49774
|
|
1845.0000 -119.12060 -110.75428 8.36632 2.83110 -111.51543 1136.37976
|
|
1850.0000 -119.50196 -111.96710 7.53486 2.80086 -111.93137 1110.84661
|
|
1855.0000 -117.30091 -108.87376 8.42714 2.92407 -110.23684 1163.29774
|
|
1860.0000 -119.34818 -110.00286 9.34532 2.95076 -109.86979 1230.02397
|
|
1865.0000 -118.36319 -110.52746 7.83573 2.93580 -110.07549 1166.28337
|
|
1870.0000 -118.80608 -111.96433 6.84175 2.83254 -111.49560 1115.50995
|
|
1875.0000 -117.92297 -112.48197 5.44100 2.70902 -113.19431 1024.33586
|
|
1880.0000 -120.55746 -113.53658 7.02088 2.75122 -112.61391 1113.60439
|
|
1885.0000 -118.83156 -111.89434 6.93722 2.79982 -111.94566 1103.42846
|
|
1890.0000 -120.30969 -111.36699 8.94271 2.80046 -111.93684 1058.07698
|
|
1895.0000 -119.70308 -112.49487 7.20821 2.75924 -112.50363 1095.70811
|
|
1900.0000 -120.00727 -112.48434 7.52293 2.77984 -112.22044 1069.15397
|
|
1905.0000 -119.30984 -112.57625 6.73359 2.79919 -111.95421 1090.07774
|
|
1910.0000 -117.73146 -110.85601 6.87545 2.82590 -111.58700 1083.05803
|
|
1915.0000 -120.15090 -112.02644 8.12446 2.84026 -111.38945 1071.05691
|
|
1920.0000 -118.89361 -111.50661 7.38700 2.79523 -112.00877 1087.66486
|
|
1925.0000 -119.10033 -112.08028 7.02004 2.78264 -112.18192 1115.96460
|
|
1930.0000 -119.66591 -112.80434 6.86157 2.75115 -112.61499 1100.64889
|
|
1935.0000 -117.45153 -110.26897 7.18256 2.85322 -111.21117 1119.69026
|
|
1940.0000 -118.60879 -111.41693 7.19186 2.87961 -110.84832 1153.89143
|
|
1945.0000 -117.61147 -110.44935 7.16211 2.90327 -110.52287 1161.81214
|
|
1950.0000 -119.51474 -110.45701 9.05773 2.90459 -110.50478 1144.55835
|
|
1955.0000 -119.25011 -111.64231 7.60780 2.85564 -111.17792 1148.52470
|
|
1960.0000 -120.24169 -112.69039 7.55130 2.78912 -112.09271 1064.67077
|
|
1965.0000 -119.76800 -111.84734 7.92066 2.74669 -112.67630 1070.38935
|
|
1970.0000 -118.59200 -112.14921 6.44279 2.79817 -111.96826 1112.82876
|
|
1975.0000 -118.72892 -110.57321 8.15571 2.78051 -112.21112 1112.59256
|
|
1980.0000 -119.67640 -112.03857 7.63783 2.80173 -111.91933 1154.46782
|
|
1985.0000 -118.77482 -111.34851 7.42631 2.82947 -111.53792 1139.38580
|
|
1990.0000 -118.47456 -110.73073 7.74383 2.83781 -111.42312 1125.21750
|
|
1995.0000 -119.87335 -112.45819 7.41516 2.80084 -111.93159 1114.62578
|
|
2000.0000 -119.27741 -112.48007 6.79735 2.76205 -112.46498 1064.00445
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 27.8802579 [s].
|
|
main_MD> Deallocating global variables
|