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_50.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 = 50 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: 50 5000
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main_MD> Size of nv and nvoiz: 50 5000
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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 = 50
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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> 9.9319545565893175E-002 9.8024370476627209E-002 -4.9319473143782204E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32476618142866598 0.33484436693120062 0.31733879411956883 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9651016342173929E-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) -0.29051 -2.60643 0.94952
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force_rgl> df(natom) -2.12472 0.95992 -0.11078
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preparo> THERMALIZATION PROCESS AT 335.51452107602347
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -123.11570701215403 2.2072131747641870 -125.32292018691822 3.8758461208744823E-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= 435.00000000000000
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main_MD> interactions number 1 at Temperature= 435.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.89239 2.91680 4.30911
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force_rgl> df(natom) -0.76701 -0.50098 -0.79912
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5.0000 -125.75922 -122.76870 2.99052 1.81844 -122.81998 406.43237
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10.0000 -125.13677 -122.01317 3.12360 1.86951 -122.12686 459.84790
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15.0000 -125.88324 -122.54896 3.33428 1.85401 -122.33728 442.35769
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20.0000 -124.51131 -122.35486 2.15645 1.85132 -122.37376 432.19377
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25.0000 -125.16598 -122.43461 2.73137 1.85147 -122.37169 422.42192
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30.0000 -124.87952 -121.79622 3.08330 1.85233 -122.35999 441.39163
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35.0000 -124.70310 -122.38739 2.31571 1.85854 -122.27574 447.63172
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40.0000 -124.66836 -121.98346 2.68490 1.85477 -122.32690 416.97299
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45.0000 -124.40086 -120.76588 3.63499 1.91276 -121.53985 487.17652
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50.0000 -124.90158 -121.89291 3.00867 1.90150 -121.69261 483.34832
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55.0000 -124.75315 -122.11124 2.64191 1.89686 -121.75559 471.96357
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60.0000 -125.36416 -122.65135 2.71281 1.83585 -122.58362 424.72654
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65.0000 -125.52077 -122.60454 2.91624 1.82603 -122.71702 405.26021
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70.0000 -125.67622 -122.84826 2.82796 1.83828 -122.55070 421.55785
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75.0000 -125.66158 -122.85185 2.80972 1.81989 -122.80035 401.29088
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80.0000 -125.34749 -122.57918 2.76831 1.83988 -122.52905 425.87364
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85.0000 -124.60963 -122.03889 2.57074 1.84613 -122.44410 425.41892
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90.0000 -124.37906 -121.80602 2.57304 1.89827 -121.73645 452.18043
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95.0000 -125.27424 -121.98951 3.28473 1.88756 -121.88189 455.15544
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100.0000 -124.95519 -122.32548 2.62971 1.85973 -122.25960 448.69061
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105.0000 -124.18153 -121.59671 2.58482 1.87341 -122.07398 423.68560
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110.0000 -124.95314 -121.71296 3.24018 1.88250 -121.95054 451.63007
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115.0000 -124.97886 -122.02237 2.95650 1.90218 -121.68338 441.30828
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120.0000 -124.69441 -121.78450 2.90991 1.86850 -122.14055 421.02899
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125.0000 -125.18480 -122.03340 3.15140 1.87729 -122.02130 439.20174
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130.0000 -124.83292 -121.98891 2.84401 1.88580 -121.90570 435.11227
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135.0000 -125.00415 -122.24532 2.75883 1.82807 -122.68931 388.34790
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140.0000 -124.85780 -122.15140 2.70641 1.84157 -122.50606 411.68708
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145.0000 -124.55731 -121.42096 3.13635 1.88906 -121.86145 440.97304
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150.0000 -123.64900 -121.14965 2.49935 1.94343 -121.12360 473.29504
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155.0000 -124.37335 -121.48383 2.88952 1.90502 -121.64486 426.00056
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160.0000 -124.27005 -121.34343 2.92662 1.94684 -121.07738 465.01658
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165.0000 -124.41220 -121.63477 2.77743 1.90683 -121.62040 446.48178
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170.0000 -124.81646 -122.57088 2.24558 1.88470 -121.92062 453.43787
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175.0000 -125.55383 -122.85400 2.69983 1.83136 -122.64464 421.58830
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180.0000 -124.52230 -122.06657 2.45573 1.85038 -122.38642 435.64077
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185.0000 -124.54202 -121.27754 3.26448 1.90201 -121.68576 461.14558
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190.0000 -125.42622 -122.24983 3.17639 1.90476 -121.64841 477.92826
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195.0000 -125.07987 -122.14908 2.93079 1.87166 -122.09768 448.56719
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200.0000 -125.05418 -121.60603 3.44815 1.86435 -122.19691 444.95403
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205.0000 -124.55326 -121.60134 2.95192 1.86440 -122.19621 449.59871
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210.0000 -124.64628 -121.68985 2.95643 1.91292 -121.53764 467.91388
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215.0000 -124.96256 -121.70799 3.25457 1.91491 -121.51064 474.46619
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220.0000 -125.30372 -122.35905 2.94468 1.85432 -122.33303 406.81207
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225.0000 -125.09482 -122.30862 2.78620 1.86156 -122.23479 448.58261
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230.0000 -124.52872 -121.79619 2.73253 1.88261 -121.94901 457.45278
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235.0000 -124.75765 -122.18122 2.57643 1.89050 -121.84194 460.64110
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240.0000 -124.78196 -121.88838 2.89358 1.88329 -121.93984 463.33396
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245.0000 -124.91623 -122.20210 2.71413 1.87540 -122.04687 443.96119
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250.0000 -124.86112 -122.48709 2.37403 1.83846 -122.54828 427.19600
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MELTING PROCESS: loop number 2 T-loop= 535.00000000000000
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main_MD> interactions number 2 at Temperature= 535.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.75113 -1.52520 -2.13162
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force_rgl> df(natom) 0.48535 -0.60917 1.55310
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255.0000 -125.47447 -121.81780 3.65667 1.89832 -121.73585 477.39696
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260.0000 -123.43984 -119.72320 3.71664 1.95294 -120.99447 532.47102
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265.0000 -123.85382 -120.64908 3.20474 1.97798 -120.65466 520.88690
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270.0000 -124.72050 -121.16615 3.55435 1.94539 -121.09700 516.20710
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275.0000 -123.94711 -121.02983 2.91728 1.95354 -120.98633 525.97025
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280.0000 -124.45050 -121.57867 2.87183 1.94225 -121.13967 514.33257
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285.0000 -124.49047 -121.68021 2.81026 1.92353 -121.39370 503.37177
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290.0000 -124.84600 -121.58187 3.26413 1.89472 -121.78470 475.15069
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295.0000 -123.73305 -120.18717 3.54588 1.94351 -121.12249 485.69137
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300.0000 -123.20251 -119.58386 3.61865 2.04707 -119.71701 557.20173
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305.0000 -123.22663 -119.99325 3.23338 2.04974 -119.68073 554.16576
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310.0000 -123.30742 -119.42425 3.88316 2.04431 -119.75445 540.00536
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315.0000 -123.27020 -119.25745 4.01276 2.02796 -119.97640 536.01992
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320.0000 -123.59748 -120.62486 2.97261 2.02080 -120.07357 514.26320
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325.0000 -123.35403 -120.35181 3.00222 2.00124 -120.33898 496.26640
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330.0000 -123.82720 -120.73022 3.09698 1.99240 -120.45894 474.92553
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335.0000 -122.63996 -119.94249 2.69747 2.00238 -120.32349 495.40637
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340.0000 -123.84987 -120.40232 3.44754 2.00632 -120.27003 518.66627
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345.0000 -124.01175 -121.12093 2.89082 1.97424 -120.70541 517.30697
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350.0000 -123.43797 -120.20194 3.23603 1.97156 -120.74181 487.24490
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355.0000 -124.58051 -121.17715 3.40336 1.99106 -120.47711 510.49317
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360.0000 -123.65256 -120.27836 3.37420 1.97460 -120.70057 490.69143
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365.0000 -123.31699 -120.83594 2.48105 1.99881 -120.37198 501.45771
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370.0000 -123.40225 -120.11206 3.29019 1.97908 -120.63973 478.25346
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375.0000 -123.01963 -119.83263 3.18700 2.02966 -119.95326 532.17513
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380.0000 -122.74954 -119.32410 3.42544 2.07237 -119.37366 561.58896
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385.0000 -122.60308 -119.22693 3.37615 2.10881 -118.87902 606.69633
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390.0000 -122.92823 -120.31130 2.61693 2.05157 -119.65596 541.21497
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395.0000 -123.82704 -120.36212 3.46493 2.00234 -120.32404 516.76374
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400.0000 -121.93982 -118.67162 3.26820 2.05663 -119.58718 531.78383
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405.0000 -122.86215 -118.75545 4.10670 2.10719 -118.90102 573.05347
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410.0000 -122.73943 -119.38785 3.35158 2.12887 -118.60677 595.59075
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415.0000 -122.84939 -119.42053 3.42886 2.05618 -119.59337 533.28801
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420.0000 -124.48212 -121.47812 3.00400 1.99991 -120.35705 528.75477
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425.0000 -123.98935 -121.53016 2.45919 1.90265 -121.67711 442.33059
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430.0000 -124.30049 -121.28510 3.01539 1.94091 -121.15775 477.15313
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435.0000 -123.80742 -120.10668 3.70074 1.96035 -120.89389 502.72394
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440.0000 -123.34959 -119.56443 3.78515 2.06247 -119.50800 582.39133
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445.0000 -123.21536 -119.44834 3.76703 2.02824 -119.97253 539.25392
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450.0000 -123.29593 -119.63216 3.66377 2.06158 -119.52011 534.20638
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455.0000 -122.56363 -119.05202 3.51160 2.04352 -119.76513 536.26790
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460.0000 -123.47363 -119.74518 3.72846 2.07870 -119.28763 587.81637
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465.0000 -123.31860 -120.60607 2.71253 1.98614 -120.54392 497.27976
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470.0000 -123.04364 -119.56951 3.47413 2.02275 -120.04700 523.33645
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475.0000 -123.18846 -120.47687 2.71159 2.00410 -120.30021 501.48576
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480.0000 -122.87378 -119.28308 3.59071 2.02811 -119.97429 515.60541
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485.0000 -123.13671 -119.05218 4.08453 2.07533 -119.33346 565.79589
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490.0000 -123.40942 -119.80097 3.60844 2.03364 -119.89923 544.84539
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495.0000 -123.52244 -120.40992 3.11251 2.03000 -119.94868 530.63003
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500.0000 -124.10572 -120.63607 3.46965 1.99952 -120.36235 516.15850
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MELTING PROCESS: loop number 3 T-loop= 635.00000000000000
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main_MD> interactions number 3 at Temperature= 635.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.70519 -0.29560 -3.13983
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force_rgl> df(natom) 2.27405 -1.85643 -0.05873
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505.0000 -122.74625 -119.49830 3.24795 2.05266 -119.64115 553.34446
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510.0000 -122.78025 -118.81821 3.96204 2.07939 -119.27831 552.46473
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515.0000 -121.05575 -116.89780 4.15796 2.19051 -117.77019 640.80662
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520.0000 -121.08073 -117.98507 3.09566 2.20999 -117.50583 663.33963
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525.0000 -121.80725 -117.63462 4.17263 2.19144 -117.75752 653.66732
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530.0000 -122.30137 -117.10453 5.19684 2.17699 -117.95367 641.16833
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535.0000 -122.25267 -117.95261 4.30006 2.20366 -117.59172 642.77527
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540.0000 -123.06765 -118.98322 4.08442 2.16977 -118.05173 660.21585
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545.0000 -120.53911 -116.86436 3.67474 2.16974 -118.05216 631.40914
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550.0000 -121.56949 -116.21036 5.35913 2.26962 -116.69656 682.82683
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555.0000 -121.12007 -116.32406 4.79601 2.28427 -116.49769 711.94530
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560.0000 -121.64496 -117.24879 4.39618 2.25172 -116.93945 666.81613
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565.0000 -122.08439 -116.88771 5.19668 2.26021 -116.82420 714.61795
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570.0000 -122.63199 -117.77763 4.85436 2.21762 -117.40227 685.07234
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575.0000 -122.25860 -118.17004 4.08856 2.18059 -117.90489 648.23645
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580.0000 -122.61697 -117.81528 4.80169 2.20266 -117.60532 674.57761
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585.0000 -121.55832 -117.59670 3.96162 2.14921 -118.33073 653.82324
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590.0000 -121.80989 -117.45054 4.35934 2.21517 -117.43547 669.61738
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595.0000 -122.41097 -117.54998 4.86099 2.19174 -117.75353 664.49025
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600.0000 -122.60780 -118.64554 3.96227 2.15133 -118.30199 616.51393
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605.0000 -122.80751 -118.91487 3.89264 2.14332 -118.41063 616.04495
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610.0000 -123.04382 -118.37306 4.67077 2.13002 -118.59112 618.62813
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615.0000 -121.59239 -118.35296 3.23944 2.13404 -118.53657 602.30408
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620.0000 -121.92915 -118.00838 3.92077 2.20029 -117.63752 661.11793
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625.0000 -121.78765 -117.63123 4.15641 2.19901 -117.65488 675.82622
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630.0000 -121.98412 -118.27059 3.71354 2.18192 -117.88679 628.27705
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635.0000 -122.26964 -118.07289 4.19675 2.15175 -118.29619 614.41942
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640.0000 -121.03508 -117.51110 3.52398 2.18928 -117.78688 659.17394
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645.0000 -122.47287 -118.27286 4.20001 2.20817 -117.53052 667.19996
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650.0000 -121.10865 -117.92123 3.18742 2.19261 -117.74174 640.86909
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655.0000 -122.90935 -119.07673 3.83261 2.14586 -118.37615 619.81799
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660.0000 -122.40620 -117.68391 4.72228 2.15018 -118.31751 620.61449
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665.0000 -121.81455 -117.40510 4.40945 2.20315 -117.59870 672.90479
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670.0000 -121.28940 -116.37786 4.91154 2.23665 -117.14402 694.80106
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675.0000 -123.31073 -118.89742 4.41331 2.18656 -117.82376 644.93108
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680.0000 -123.12269 -118.75466 4.36803 2.11804 -118.75380 598.98467
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685.0000 -121.53175 -117.03785 4.49391 2.16057 -118.17659 630.07396
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690.0000 -122.61911 -118.40590 4.21321 2.15061 -118.31173 644.37888
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695.0000 -121.90939 -118.14645 3.76294 2.13065 -118.58268 592.02916
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700.0000 -121.67063 -117.61990 4.05073 2.19877 -117.65804 623.79014
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705.0000 -121.29099 -117.45304 3.83796 2.21291 -117.46625 674.92745
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710.0000 -122.35057 -118.00201 4.34856 2.19052 -117.77010 661.08830
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715.0000 -121.87808 -117.22881 4.64927 2.21976 -117.37317 683.18942
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720.0000 -121.39650 -115.98014 5.41635 2.26063 -116.81856 663.17369
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725.0000 -120.28290 -116.37154 3.91136 2.30607 -116.20176 721.53750
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730.0000 -122.17276 -117.27354 4.89922 2.24786 -116.99179 705.41934
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735.0000 -122.25499 -118.17888 4.07611 2.18821 -117.80139 650.53347
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740.0000 -122.95915 -118.89038 4.06877 2.15495 -118.25285 651.89460
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745.0000 -123.36127 -119.20990 4.15137 2.10544 -118.92475 620.82520
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750.0000 -122.47047 -118.26589 4.20458 2.13921 -118.46650 603.35392
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MELTING PROCESS: loop number 4 T-loop= 735.00000000000000
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main_MD> interactions number 4 at Temperature= 735.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.55203 -0.02459 0.64030
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force_rgl> df(natom) -3.01478 -0.07938 0.20440
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755.0000 -120.86053 -116.38971 4.47082 2.23826 -117.12218 691.92755
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760.0000 -120.23234 -115.79750 4.43485 2.26318 -116.78386 712.91569
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765.0000 -121.15633 -116.56988 4.58645 2.34541 -115.66795 748.19579
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770.0000 -121.42207 -116.61224 4.80983 2.23843 -117.11981 678.73491
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775.0000 -121.70673 -117.14330 4.56343 2.30681 -116.19182 760.09262
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780.0000 -121.95713 -117.92701 4.03012 2.21084 -117.49434 659.93279
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785.0000 -120.96971 -116.30263 4.66708 2.26248 -116.79347 686.46723
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790.0000 -122.20160 -117.49149 4.71010 2.27012 -116.68979 711.49503
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795.0000 -122.34388 -117.00279 5.34110 2.27268 -116.65492 696.65427
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800.0000 -122.34332 -116.62249 5.72083 2.29119 -116.40378 726.42919
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805.0000 -120.95190 -116.62114 4.33076 2.27083 -116.68011 712.44264
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810.0000 -121.01837 -116.23113 4.78723 2.29440 -116.36016 726.71495
|
|
815.0000 -121.83158 -116.06192 5.76966 2.27720 -116.59360 725.31811
|
|
820.0000 -120.76001 -116.42109 4.33893 2.27888 -116.57080 726.02296
|
|
825.0000 -120.37391 -116.24698 4.12693 2.29523 -116.34896 748.70953
|
|
830.0000 -121.27819 -117.12460 4.15360 2.30878 -116.16500 749.21336
|
|
835.0000 -121.86203 -116.88642 4.97561 2.25821 -116.85139 718.66284
|
|
840.0000 -120.50336 -116.37903 4.12433 2.28369 -116.50558 725.27943
|
|
845.0000 -120.71824 -115.83691 4.88133 2.31451 -116.08733 741.23186
|
|
850.0000 -120.81218 -116.30919 4.50299 2.33787 -115.77017 750.92396
|
|
855.0000 -120.49866 -116.88807 3.61059 2.26344 -116.78039 698.72176
|
|
860.0000 -121.91519 -117.20548 4.70972 2.24545 -117.02455 701.58898
|
|
865.0000 -121.49159 -116.77926 4.71233 2.18511 -117.84350 655.40087
|
|
870.0000 -121.49482 -116.48943 5.00539 2.28749 -116.45400 715.45712
|
|
875.0000 -122.12130 -117.04834 5.07296 2.23693 -117.14013 717.14970
|
|
880.0000 -121.15956 -116.48581 4.67375 2.26540 -116.75384 739.19224
|
|
885.0000 -121.21025 -115.58290 5.62735 2.34115 -115.72573 782.46880
|
|
890.0000 -121.59548 -116.68912 4.90636 2.32241 -115.98001 767.07615
|
|
895.0000 -119.26789 -114.38265 4.88524 2.36476 -115.40521 748.54990
|
|
900.0000 -120.64217 -116.25913 4.38304 2.37069 -115.32482 773.32932
|
|
905.0000 -120.12478 -115.50056 4.62422 2.32399 -115.95857 746.56446
|
|
910.0000 -121.20326 -116.13173 5.07152 2.31241 -116.11574 758.10073
|
|
915.0000 -120.28813 -114.65404 5.63408 2.38082 -115.18726 793.12893
|
|
920.0000 -120.47831 -115.80682 4.67149 2.33484 -115.81139 746.43448
|
|
925.0000 -121.39321 -117.08754 4.30567 2.27666 -116.60098 715.97884
|
|
930.0000 -121.30392 -117.30125 4.00266 2.23316 -117.19130 690.33041
|
|
935.0000 -120.88055 -115.79200 5.08855 2.28936 -116.42865 739.14439
|
|
940.0000 -120.61256 -116.41136 4.20119 2.29085 -116.40837 722.53832
|
|
945.0000 -121.22258 -116.30814 4.91443 2.30436 -116.22504 733.71722
|
|
950.0000 -120.69356 -115.87134 4.82222 2.29271 -116.38318 716.69687
|
|
955.0000 -121.13636 -116.41971 4.71665 2.31671 -116.05736 737.90748
|
|
960.0000 -118.97014 -114.71267 4.25748 2.37294 -115.29421 807.77737
|
|
965.0000 -120.59677 -116.30138 4.29539 2.34634 -115.65520 758.10295
|
|
970.0000 -120.82843 -115.58993 5.23851 2.32046 -116.00650 719.66429
|
|
975.0000 -120.93915 -116.55789 4.38126 2.35442 -115.54563 759.69175
|
|
980.0000 -121.86588 -118.27232 3.59356 2.31606 -116.06621 778.73538
|
|
985.0000 -121.96494 -117.68676 4.27819 2.18203 -117.88534 641.86948
|
|
990.0000 -122.35018 -117.76141 4.58877 2.20973 -117.50937 668.52539
|
|
995.0000 -121.92971 -116.88618 5.04353 2.25341 -116.91654 721.71176
|
|
1000.0000 -122.28063 -117.50969 4.77094 2.21750 -117.40394 658.16646
|
|
MELTING PROCESS: loop number 5 T-loop= 835.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 835.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.44170 3.05429 1.02558
|
|
force_rgl> df(natom) -3.30077 -3.49439 5.79873
|
|
1005.0000 -121.40991 -115.88882 5.52109 2.28272 -116.51868 729.22812
|
|
1010.0000 -120.82779 -114.91328 5.91451 2.41123 -114.77454 796.38220
|
|
1015.0000 -119.88973 -114.55935 5.33037 2.42870 -114.53745 857.04517
|
|
1020.0000 -119.51536 -114.14943 5.36594 2.45003 -114.24792 827.11574
|
|
1025.0000 -119.85514 -113.87035 5.98479 2.46139 -114.09383 890.23022
|
|
1030.0000 -118.92686 -113.51505 5.41181 2.47576 -113.89880 888.44595
|
|
1035.0000 -119.96891 -114.66730 5.30161 2.44779 -114.27844 830.51846
|
|
1040.0000 -118.88153 -113.73789 5.14364 2.47770 -113.87242 853.18266
|
|
1045.0000 -119.55217 -113.01559 6.53658 2.46865 -113.99520 879.50510
|
|
1050.0000 -120.31785 -115.58789 4.72996 2.45248 -114.21472 864.11440
|
|
1055.0000 -119.59728 -114.18205 5.41524 2.41441 -114.73143 798.07710
|
|
1060.0000 -120.36605 -113.94344 6.42260 2.44725 -114.28575 867.43624
|
|
1065.0000 -120.26739 -114.86309 5.40430 2.47029 -113.97307 879.19037
|
|
1070.0000 -119.15073 -113.71438 5.43635 2.44144 -114.36450 820.02749
|
|
1075.0000 -120.10864 -115.18024 4.92839 2.43877 -114.40081 865.86703
|
|
1080.0000 -121.42579 -116.48953 4.93626 2.32269 -115.97631 752.62372
|
|
1085.0000 -121.67262 -116.21127 5.46134 2.26061 -116.81875 686.53419
|
|
1090.0000 -120.13294 -114.97688 5.15605 2.35073 -115.59573 755.78204
|
|
1095.0000 -120.47872 -115.46473 5.01398 2.40211 -114.89836 807.96356
|
|
1100.0000 -119.86862 -114.41172 5.45690 2.41768 -114.68701 817.98160
|
|
1105.0000 -121.63723 -115.04457 6.59266 2.42720 -114.55776 826.37285
|
|
1110.0000 -120.38994 -115.54358 4.84635 2.37958 -115.20413 802.40359
|
|
1115.0000 -119.95273 -114.60536 5.34737 2.34195 -115.71482 773.38134
|
|
1120.0000 -118.91720 -114.06307 4.85413 2.46125 -114.09566 841.28867
|
|
1125.0000 -119.74896 -113.70151 6.04745 2.49868 -113.58775 865.63698
|
|
1130.0000 -119.15337 -113.87295 5.28042 2.46445 -114.05224 839.81530
|
|
1135.0000 -120.01309 -114.16344 5.84965 2.43445 -114.45942 841.85168
|
|
1140.0000 -119.34742 -114.56567 4.78175 2.44470 -114.32031 835.54146
|
|
1145.0000 -120.64252 -114.89885 5.74367 2.40145 -114.90728 813.63345
|
|
1150.0000 -119.27924 -113.73852 5.54072 2.43830 -114.40720 823.57945
|
|
1155.0000 -119.20003 -114.63858 4.56146 2.45661 -114.15861 818.09229
|
|
1160.0000 -119.81888 -113.65265 6.16622 2.42641 -114.56853 826.71808
|
|
1165.0000 -119.22576 -114.23987 4.98590 2.45118 -114.23241 836.92043
|
|
1170.0000 -120.03014 -114.57429 5.45585 2.40844 -114.81240 798.10205
|
|
1175.0000 -121.10817 -115.62250 5.48567 2.41504 -114.72282 788.50706
|
|
1180.0000 -119.77865 -114.26575 5.51290 2.38569 -115.12122 806.40098
|
|
1185.0000 -120.51541 -115.92974 4.58567 2.37950 -115.20523 819.44821
|
|
1190.0000 -120.43158 -114.95240 5.47918 2.35354 -115.55748 791.30114
|
|
1195.0000 -120.46355 -114.95351 5.51004 2.38967 -115.06726 835.22903
|
|
1200.0000 -119.66686 -114.62255 5.04431 2.41604 -114.70928 851.20068
|
|
1205.0000 -120.35004 -113.87296 6.47707 2.44089 -114.37205 825.45292
|
|
1210.0000 -119.87750 -114.74188 5.13562 2.41428 -114.73320 825.47824
|
|
1215.0000 -118.59628 -114.08480 4.51148 2.46304 -114.07142 846.32456
|
|
1220.0000 -121.13078 -115.14501 5.98577 2.43395 -114.46621 829.78341
|
|
1225.0000 -119.03564 -113.42524 5.61040 2.46520 -114.04205 870.18991
|
|
1230.0000 -119.44982 -113.64632 5.80350 2.52079 -113.28763 902.72223
|
|
1235.0000 -119.13079 -113.75849 5.37230 2.48994 -113.70634 913.88410
|
|
1240.0000 -120.60254 -115.82437 4.77817 2.37318 -115.29104 752.41180
|
|
1245.0000 -120.69015 -115.18721 5.50294 2.33459 -115.81470 737.65500
|
|
1250.0000 -119.17868 -114.29962 4.87906 2.38023 -115.19534 786.61938
|
|
MELTING PROCESS: loop number 6 T-loop= 935.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 935.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.69154 -3.59639 -3.50090
|
|
force_rgl> df(natom) 6.16647 3.92611 2.09229
|
|
1255.0000 -119.38147 -113.44627 5.93520 2.48962 -113.71065 888.76681
|
|
1260.0000 -117.59154 -109.89562 7.69592 2.63323 -111.76161 1001.22277
|
|
1265.0000 -116.31390 -110.01341 6.30049 2.76627 -109.95598 1052.07786
|
|
1270.0000 -118.20096 -110.29270 7.90826 2.73953 -110.31885 1071.78511
|
|
1275.0000 -116.72325 -111.36349 5.35976 2.73522 -110.37733 1043.39920
|
|
1280.0000 -118.85899 -112.97651 5.88247 2.68068 -111.11762 1001.33112
|
|
1285.0000 -120.11269 -114.85383 5.25886 2.46028 -114.10891 836.83815
|
|
1290.0000 -118.80666 -113.65097 5.15569 2.38613 -115.11518 785.21574
|
|
1295.0000 -119.42370 -113.67934 5.74436 2.48951 -113.71210 870.22722
|
|
1300.0000 -117.75521 -112.62993 5.12528 2.54405 -112.97188 902.43865
|
|
1305.0000 -117.22650 -112.68526 4.54124 2.58445 -112.42366 926.04084
|
|
1310.0000 -117.41610 -112.20235 5.21375 2.57679 -112.52761 917.80405
|
|
1315.0000 -117.63004 -111.83870 5.79134 2.59070 -112.33879 955.61491
|
|
1320.0000 -117.92180 -110.68906 7.23275 2.64519 -111.59919 980.56466
|
|
1325.0000 -118.10212 -112.06245 6.03967 2.69034 -110.98647 1041.86800
|
|
1330.0000 -119.19783 -112.81008 6.38775 2.58506 -112.41535 956.46894
|
|
1335.0000 -119.21554 -113.47108 5.74446 2.50529 -113.49797 903.95976
|
|
1340.0000 -119.47728 -111.98274 7.49454 2.55425 -112.83354 919.99581
|
|
1345.0000 -118.54467 -112.78093 5.76374 2.58088 -112.47213 961.48284
|
|
1350.0000 -119.00520 -113.10533 5.89986 2.59881 -112.22868 943.82713
|
|
1355.0000 -116.96624 -111.18403 5.78221 2.59373 -112.29760 984.15436
|
|
1360.0000 -119.22469 -113.23444 5.99024 2.59428 -112.29016 912.33371
|
|
1365.0000 -118.25359 -112.63069 5.62289 2.50709 -113.47359 897.87159
|
|
1370.0000 -115.81983 -109.32008 6.49975 2.70432 -110.79677 1011.27986
|
|
1375.0000 -117.88137 -111.36154 6.51983 2.73121 -110.43180 1070.50956
|
|
1380.0000 -120.12771 -112.59291 7.53480 2.58995 -112.34897 969.43241
|
|
1385.0000 -117.46360 -112.21127 5.25232 2.55442 -112.83114 908.82325
|
|
1390.0000 -118.60148 -112.47169 6.12979 2.58834 -112.37084 937.70585
|
|
1395.0000 -118.09722 -112.73330 5.36392 2.58975 -112.35166 944.04054
|
|
1400.0000 -117.51759 -111.12104 6.39655 2.55980 -112.75813 919.59320
|
|
1405.0000 -118.95792 -112.56165 6.39627 2.57944 -112.49166 952.81806
|
|
1410.0000 -117.49973 -112.02957 5.47015 2.61499 -112.00918 942.43676
|
|
1415.0000 -118.98993 -112.88127 6.10866 2.56863 -112.63839 940.87767
|
|
1420.0000 -118.47492 -113.79756 4.67735 2.55836 -112.77777 949.98826
|
|
1425.0000 -118.89739 -112.96614 5.93125 2.50151 -113.54931 909.07607
|
|
1430.0000 -118.04254 -111.56547 6.47707 2.58083 -112.47276 943.96998
|
|
1435.0000 -119.12100 -113.36990 5.75110 2.57448 -112.55899 908.09943
|
|
1440.0000 -118.12525 -112.91516 5.21010 2.55004 -112.89065 936.39441
|
|
1445.0000 -118.59797 -113.70135 4.89662 2.57803 -112.51071 962.20945
|
|
1450.0000 -119.75273 -113.65986 6.09286 2.48509 -113.77211 861.60848
|
|
1455.0000 -117.69291 -110.84661 6.84631 2.60584 -112.13329 983.12700
|
|
1460.0000 -117.45141 -111.97691 5.47450 2.67445 -111.20207 1027.31773
|
|
1465.0000 -119.19095 -113.59224 5.59871 2.57776 -112.51440 913.29364
|
|
1470.0000 -118.43865 -112.67202 5.76663 2.47776 -113.87165 848.45126
|
|
1475.0000 -117.65335 -112.08526 5.56809 2.60953 -112.08321 942.21854
|
|
1480.0000 -118.00942 -112.19205 5.81736 2.61348 -112.02967 937.41051
|
|
1485.0000 -118.28224 -112.03787 6.24438 2.55144 -112.87165 948.66884
|
|
1490.0000 -118.53311 -112.64547 5.88764 2.57209 -112.59141 936.39483
|
|
1495.0000 -117.59699 -111.42792 6.16907 2.58242 -112.45117 925.40486
|
|
1500.0000 -117.58522 -111.64809 5.93713 2.64024 -111.66642 969.06107
|
|
MELTING PROCESS: loop number 7 T-loop= 1035.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1035.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.21708 -2.85204 0.03167
|
|
force_rgl> df(natom) 0.55854 3.64638 -0.11389
|
|
1505.0000 -117.27917 -110.34410 6.93508 2.69062 -110.98262 1049.47970
|
|
1510.0000 -116.28842 -110.34579 5.94262 2.72762 -110.48053 1027.74291
|
|
1515.0000 -117.28501 -110.79193 6.49309 2.68878 -111.00760 1033.88587
|
|
1520.0000 -116.70301 -109.91654 6.78648 2.71495 -110.65241 1037.54509
|
|
1525.0000 -118.56822 -112.41563 6.15260 2.63380 -111.75390 963.41295
|
|
1530.0000 -116.44696 -109.98731 6.45965 2.64298 -111.62930 991.25208
|
|
1535.0000 -117.47222 -110.15578 7.31644 2.75971 -110.04499 1096.78948
|
|
1540.0000 -117.09334 -109.46172 7.63162 2.82402 -109.17209 1150.27829
|
|
1545.0000 -117.94163 -110.38428 7.55735 2.78748 -109.66811 1102.26723
|
|
1550.0000 -116.90212 -109.65534 7.24678 2.81837 -109.24886 1076.82510
|
|
1555.0000 -117.53951 -110.50210 7.03741 2.72170 -110.56090 1046.17595
|
|
1560.0000 -119.19261 -113.05880 6.13380 2.65401 -111.47950 1005.09523
|
|
1565.0000 -119.19201 -113.44078 5.75122 2.60275 -112.17526 997.66335
|
|
1570.0000 -117.45509 -110.91242 6.54267 2.57356 -112.57136 931.93272
|
|
1575.0000 -117.88653 -111.02044 6.86609 2.74427 -110.25457 1066.62151
|
|
1580.0000 -115.53883 -110.23663 5.30221 2.74364 -110.26309 1043.03528
|
|
1585.0000 -117.00236 -110.93156 6.07081 2.75969 -110.04521 1066.99309
|
|
1590.0000 -117.58907 -111.75647 5.83260 2.61668 -111.98619 977.46685
|
|
1595.0000 -119.44830 -112.33631 7.11199 2.70197 -110.82859 1015.99968
|
|
1600.0000 -118.61976 -112.34026 6.27950 2.56978 -112.62272 945.78216
|
|
1605.0000 -118.35139 -111.80457 6.54682 2.60372 -112.16208 984.60542
|
|
1610.0000 -117.67809 -109.29988 8.37821 2.71721 -110.62181 1010.60002
|
|
1615.0000 -118.46449 -111.56851 6.89598 2.76904 -109.91832 1117.07478
|
|
1620.0000 -118.13466 -111.23954 6.89512 2.65260 -111.49874 993.92796
|
|
1625.0000 -116.59779 -110.11592 6.48188 2.67668 -111.17192 1020.96521
|
|
1630.0000 -119.10512 -111.53119 7.57394 2.75837 -110.06310 1106.78161
|
|
1635.0000 -117.12267 -111.26280 5.85987 2.66293 -111.35844 1007.66241
|
|
1640.0000 -119.85112 -113.55890 6.29222 2.55557 -112.81558 943.06733
|
|
1645.0000 -118.35791 -112.34629 6.01162 2.54206 -112.99888 946.03974
|
|
1650.0000 -118.86366 -112.54554 6.31812 2.58944 -112.35588 935.27362
|
|
1655.0000 -118.17552 -112.22159 5.95394 2.56304 -112.71425 968.03782
|
|
1660.0000 -117.63041 -110.72029 6.91012 2.69867 -110.87335 1040.91838
|
|
1665.0000 -117.89212 -109.56554 8.32658 2.76111 -110.02604 1094.25852
|
|
1670.0000 -118.16230 -112.03183 6.13047 2.68634 -111.04078 1063.57890
|
|
1675.0000 -117.47863 -110.76526 6.71337 2.63498 -111.73778 952.05397
|
|
1680.0000 -118.70461 -111.34620 7.35841 2.68328 -111.08232 1041.48642
|
|
1685.0000 -117.53049 -111.00876 6.52173 2.66854 -111.28232 1027.75089
|
|
1690.0000 -118.11394 -110.60527 7.50867 2.72341 -110.53758 1073.35821
|
|
1695.0000 -117.32152 -111.93062 5.39089 2.70551 -110.78054 1026.69576
|
|
1700.0000 -117.43902 -111.39046 6.04856 2.69883 -110.87126 1028.69368
|
|
1705.0000 -117.87677 -110.90941 6.96736 2.69179 -110.96675 1032.36880
|
|
1710.0000 -116.97494 -110.84884 6.12611 2.75618 -110.09283 1113.01229
|
|
1715.0000 -116.08653 -108.69145 7.39508 2.79822 -109.52228 1116.24396
|
|
1720.0000 -115.60144 -107.53288 8.06856 2.82726 -109.12819 1113.03280
|
|
1725.0000 -117.26727 -109.09785 8.16942 2.88940 -108.28476 1161.67290
|
|
1730.0000 -116.73797 -109.46319 7.27478 2.75651 -110.08837 1084.77064
|
|
1735.0000 -117.93631 -110.94193 6.99438 2.76105 -110.02678 1094.69327
|
|
1740.0000 -118.05144 -110.96833 7.08311 2.66845 -111.28360 1018.48321
|
|
1745.0000 -116.75240 -110.05924 6.69315 2.68318 -111.08358 1012.60344
|
|
1750.0000 -117.57158 -111.00598 6.56560 2.72602 -110.50223 1061.76817
|
|
MELTING PROCESS: loop number 8 T-loop= 1135.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1135.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.08512 -5.56637 -1.69864
|
|
force_rgl> df(natom) -0.38717 -5.47663 -9.59315
|
|
1755.0000 -116.09477 -107.63073 8.46404 2.79422 -109.57657 1102.71917
|
|
1760.0000 -115.94677 -108.28586 7.66091 2.94006 -107.59731 1201.03396
|
|
1765.0000 -117.96515 -110.69799 7.26717 2.79750 -109.53204 1080.09954
|
|
1770.0000 -116.79876 -109.23744 7.56132 2.81289 -109.32316 1132.44121
|
|
1775.0000 -116.89824 -110.54481 6.35343 2.82432 -109.16805 1107.00040
|
|
1780.0000 -116.64963 -109.62294 7.02669 2.72360 -110.53502 1049.35171
|
|
1785.0000 -116.12439 -108.48227 7.64212 2.74967 -110.18127 1056.48517
|
|
1790.0000 -115.73141 -108.40900 7.32241 2.88650 -108.32420 1173.45986
|
|
1795.0000 -116.92472 -111.51570 5.40902 2.77736 -109.80541 1120.21817
|
|
1800.0000 -118.54902 -111.78443 6.76459 2.60635 -112.12636 967.52954
|
|
1805.0000 -115.04816 -109.34056 5.70760 2.69628 -110.90582 1022.89559
|
|
1810.0000 -116.08853 -110.77419 5.31434 2.75351 -110.12918 1074.38932
|
|
1815.0000 -116.76423 -109.35174 7.41249 2.78743 -109.66871 1075.67565
|
|
1820.0000 -113.79767 -105.92956 7.86811 2.91855 -107.88915 1169.51911
|
|
1825.0000 -115.68203 -107.68529 7.99674 3.00198 -106.75689 1283.08804
|
|
1830.0000 -116.92352 -110.64322 6.28030 2.86631 -108.59823 1185.65325
|
|
1835.0000 -115.98119 -109.11858 6.86262 2.76349 -109.99365 1043.03498
|
|
1840.0000 -118.17140 -110.75259 7.41881 2.78799 -109.66109 1048.90905
|
|
1845.0000 -116.40421 -108.74166 7.66255 2.76696 -109.94663 1084.33027
|
|
1850.0000 -115.21631 -106.81412 8.40219 2.94237 -107.56585 1227.31700
|
|
1855.0000 -115.11731 -107.96756 7.14975 2.87934 -108.42129 1157.83225
|
|
1860.0000 -117.66909 -109.69661 7.97248 2.83346 -109.04405 1188.18653
|
|
1865.0000 -115.76505 -108.30509 7.45995 2.83695 -108.99669 1131.74031
|
|
1870.0000 -116.99959 -108.68582 8.31377 2.94064 -107.58933 1226.17497
|
|
1875.0000 -115.73980 -107.63004 8.10976 2.91925 -107.87968 1211.49215
|
|
1880.0000 -115.88542 -106.99791 8.88752 2.92202 -107.84210 1209.03097
|
|
1885.0000 -116.35400 -108.75792 7.59608 2.99229 -106.88834 1219.42368
|
|
1890.0000 -115.14594 -108.57467 6.57127 2.75991 -110.04219 1081.48026
|
|
1895.0000 -114.70666 -106.77068 7.93598 2.95837 -107.34871 1246.94622
|
|
1900.0000 -114.38985 -107.08989 7.29997 2.98188 -107.02961 1261.97130
|
|
1905.0000 -115.89603 -108.81501 7.08102 2.94998 -107.46262 1224.86013
|
|
1910.0000 -115.96187 -109.38292 6.57895 2.82246 -109.19331 1117.18079
|
|
1915.0000 -115.35595 -108.73006 6.62590 2.82070 -109.21727 1095.20568
|
|
1920.0000 -115.30541 -109.23812 6.06729 2.85749 -108.71792 1133.73218
|
|
1925.0000 -117.13128 -109.06269 8.06859 2.93196 -107.70717 1165.39215
|
|
1930.0000 -115.64987 -109.34901 6.30086 2.78046 -109.76328 1102.09837
|
|
1935.0000 -116.40765 -109.26186 7.14579 2.82664 -109.13655 1143.07646
|
|
1940.0000 -114.60737 -107.23980 7.36757 2.92693 -107.77545 1175.02235
|
|
1945.0000 -115.52915 -108.84767 6.68147 2.90858 -108.02445 1157.83630
|
|
1950.0000 -113.95892 -106.94791 7.01102 2.98530 -106.98329 1242.38578
|
|
1955.0000 -117.18826 -109.24372 7.94453 2.89629 -108.19129 1165.16769
|
|
1960.0000 -116.18619 -108.63184 7.55435 2.83675 -108.99942 1108.71241
|
|
1965.0000 -116.21115 -108.48979 7.72136 2.86858 -108.56733 1149.47261
|
|
1970.0000 -116.60709 -108.23406 8.37304 2.91375 -107.95431 1191.87390
|
|
1975.0000 -114.96191 -107.13243 7.82948 2.90192 -108.11492 1149.05119
|
|
1980.0000 -116.56956 -109.01447 7.55509 2.93145 -107.71411 1239.26720
|
|
1985.0000 -115.29138 -106.92293 8.36845 2.88299 -108.37185 1204.86707
|
|
1990.0000 -117.14332 -108.81497 8.32834 2.86088 -108.67188 1150.22484
|
|
1995.0000 -116.49798 -110.30604 6.19193 2.77351 -109.85764 1087.01134
|
|
2000.0000 -118.25012 -111.30709 6.94303 2.66406 -111.34313 1023.41925
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 10.2314583 [s].
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|
main_MD> Deallocating global variables
|