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_79.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 = 79 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: 79 7900
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main_MD> Size of nv and nvoiz: 79 7900
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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 = 79
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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> 7.7479925392328355E-002 -6.7537682864612075E-003 4.1074516621003289E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33294319792560512 0.33122945931141085 0.29269969252009498 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8811862729788730E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.03519 -0.29561 -1.43738
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force_rgl> df(natom) -1.61218 0.64236 0.62411
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preparo> THERMALIZATION PROCESS AT 307.13654871163999
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -199.07148890582090 2.9881360291728050 -202.05962493499371 3.9048410728784226E-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= 407.00000000000000
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main_MD> interactions number 1 at Temperature= 407.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.34460 0.27874 0.54092
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force_rgl> df(natom) -3.02800 -4.86480 -3.02512
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5.0000 -202.39268 -198.66997 3.72271 1.87448 -198.53833 347.31429
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10.0000 -201.51424 -197.25662 4.25762 1.90158 -198.03947 366.39106
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15.0000 -200.89858 -196.28281 4.61576 1.96972 -196.78481 425.53164
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20.0000 -201.30211 -197.24380 4.05831 1.96061 -196.95269 430.56199
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25.0000 -201.19066 -196.90367 4.28700 1.94616 -197.21859 425.79533
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30.0000 -202.20572 -197.19171 5.01402 1.93146 -197.48929 422.53919
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35.0000 -202.60509 -198.22625 4.37884 1.90121 -198.04627 396.29365
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40.0000 -202.37107 -198.64939 3.72168 1.87748 -198.48304 380.99514
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45.0000 -201.59168 -198.22562 3.36606 1.89723 -198.11955 390.29175
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50.0000 -201.42824 -197.24309 4.18515 1.91670 -197.76110 410.07651
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55.0000 -201.19292 -196.76342 4.42949 1.94760 -197.19217 432.59583
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60.0000 -201.21563 -196.99119 4.22443 1.96640 -196.84595 442.03732
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65.0000 -202.14073 -198.28659 3.85415 1.91346 -197.82074 399.58409
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70.0000 -200.87231 -196.45069 4.42162 1.91769 -197.74273 405.00832
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75.0000 -201.03792 -196.26254 4.77538 1.97896 -196.61471 435.71641
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80.0000 -201.98869 -198.23975 3.74894 1.93219 -197.47587 405.52172
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85.0000 -201.25735 -196.56272 4.69463 1.93339 -197.45367 405.57662
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90.0000 -200.98855 -196.26757 4.72098 2.00221 -196.18665 454.91145
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95.0000 -201.33247 -196.69394 4.63853 1.96591 -196.85507 432.08551
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100.0000 -201.69721 -197.23445 4.46276 1.96282 -196.91192 439.23779
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105.0000 -201.17254 -196.95661 4.21593 1.95745 -197.01086 417.86244
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110.0000 -201.38194 -197.35017 4.03177 1.95386 -197.07680 417.67652
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115.0000 -201.91594 -198.21737 3.69857 1.91896 -197.71941 394.68899
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120.0000 -201.52120 -197.19594 4.32526 1.94021 -197.32825 411.30468
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125.0000 -201.49273 -197.46689 4.02584 1.94602 -197.22116 423.33957
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130.0000 -202.23860 -198.01306 4.22554 1.93220 -197.47572 412.18361
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135.0000 -202.37057 -198.79047 3.58011 1.88849 -198.28050 368.40255
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140.0000 -202.85088 -198.44490 4.40598 1.86925 -198.63469 361.62736
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145.0000 -201.81179 -197.84625 3.96553 1.93889 -197.35258 418.24756
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150.0000 -202.10432 -197.62335 4.48097 1.91981 -197.70373 397.81861
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155.0000 -202.07478 -198.05297 4.02181 1.90133 -198.04400 373.70533
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160.0000 -201.73673 -197.26893 4.46780 1.91760 -197.74452 391.70758
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165.0000 -201.54986 -197.26570 4.28416 1.93789 -197.37099 400.84833
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170.0000 -201.22967 -197.06405 4.16562 1.95719 -197.01561 410.86494
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175.0000 -200.97339 -197.14700 3.82638 1.93641 -197.39808 408.24361
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180.0000 -201.63980 -197.28160 4.35820 1.95003 -197.14742 415.60440
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185.0000 -202.10513 -197.73244 4.37268 1.94136 -197.30701 402.67192
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190.0000 -200.89180 -197.08961 3.80219 1.93726 -197.38250 403.65194
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195.0000 -201.56497 -197.11096 4.45401 1.94904 -197.16570 419.52108
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200.0000 -201.88956 -198.16492 3.72464 1.95295 -197.09359 434.43666
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205.0000 -201.13149 -197.87015 3.26134 1.90622 -197.95406 391.37348
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210.0000 -201.71445 -197.16468 4.54977 1.92698 -197.57175 408.61774
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215.0000 -201.44591 -197.26319 4.18272 1.96983 -196.78284 445.23120
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220.0000 -202.05544 -197.92773 4.12771 1.92789 -197.55504 407.64608
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225.0000 -201.59880 -197.58932 4.00948 1.91104 -197.86519 390.86804
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230.0000 -201.70393 -197.69214 4.01179 1.91967 -197.70632 400.03186
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235.0000 -201.94551 -197.42158 4.52393 1.92517 -197.60503 411.10918
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240.0000 -201.53120 -197.93935 3.59185 1.92862 -197.54156 407.59772
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245.0000 -201.16914 -196.80449 4.36466 1.92926 -197.52978 409.12718
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250.0000 -201.38599 -197.37600 4.00999 1.92253 -197.65377 405.87969
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MELTING PROCESS: loop number 2 T-loop= 507.00000000000000
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main_MD> interactions number 2 at Temperature= 507.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.09527 -0.78385 1.30154
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force_rgl> df(natom) -2.29878 1.48966 3.54414
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255.0000 -200.30591 -196.26886 4.03705 1.97284 -196.72741 455.49368
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260.0000 -199.36152 -194.87685 4.48467 2.03529 -195.57766 489.55326
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265.0000 -199.32791 -194.66908 4.65882 2.05478 -195.21882 502.47553
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270.0000 -199.13846 -194.21647 4.92199 2.09087 -194.55429 524.19132
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275.0000 -201.10786 -195.47470 5.63317 2.05876 -195.14550 497.34158
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280.0000 -199.17618 -193.03347 6.14270 2.09416 -194.49372 539.41341
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285.0000 -201.05101 -195.00212 6.04890 2.09080 -194.55567 533.75182
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290.0000 -200.38120 -195.21010 5.17111 2.05495 -195.21570 514.92328
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295.0000 -200.70997 -195.39940 5.31056 2.03652 -195.55501 501.95451
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300.0000 -200.20006 -194.76113 5.43894 2.05158 -195.27767 516.69416
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305.0000 -199.88776 -194.95793 4.92983 2.07388 -194.86724 531.11739
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310.0000 -199.97036 -194.24495 5.72542 2.05592 -195.19781 497.03631
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315.0000 -199.38864 -193.80972 5.57892 2.10724 -194.25295 534.67830
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320.0000 -200.20349 -195.08905 5.11444 2.07653 -194.81840 512.67512
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325.0000 -199.55328 -193.98862 5.56466 2.09671 -194.44688 522.77510
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330.0000 -200.27268 -194.65778 5.61490 2.09192 -194.53505 523.03321
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335.0000 -200.75120 -195.97571 4.77549 2.04308 -195.43413 499.69593
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340.0000 -201.04407 -196.18884 4.85523 1.99762 -196.27116 469.42719
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345.0000 -200.66796 -195.43983 5.22813 2.00169 -196.19625 462.72011
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350.0000 -200.54595 -195.25766 5.28830 2.05296 -195.25240 505.07989
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355.0000 -200.12789 -195.34696 4.78093 2.05126 -195.28368 501.35126
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360.0000 -199.75347 -194.68159 5.07188 2.05863 -195.14795 518.76877
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365.0000 -200.87038 -195.42162 5.44876 2.05807 -195.15830 506.08078
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370.0000 -200.58897 -195.52059 5.06838 2.02206 -195.82126 483.38567
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375.0000 -199.73570 -194.12901 5.60670 2.06448 -195.04031 513.26323
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380.0000 -200.30401 -195.20265 5.10136 2.08467 -194.66855 527.49927
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385.0000 -199.38265 -195.42281 3.95984 2.04410 -195.41538 492.29500
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390.0000 -200.23514 -195.83418 4.40095 2.02737 -195.72345 481.13757
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395.0000 -200.69921 -195.31689 5.38232 2.03743 -195.53816 485.00417
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400.0000 -199.38414 -194.22417 5.15997 2.07864 -194.77950 505.65959
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405.0000 -198.25372 -193.65890 4.59483 2.12794 -193.87179 542.42816
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410.0000 -198.56213 -192.39746 6.16467 2.15814 -193.31579 557.28245
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415.0000 -199.52666 -194.08825 5.43841 2.13953 -193.65852 531.70169
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420.0000 -200.39528 -195.09746 5.29782 2.09633 -194.45378 509.47930
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425.0000 -200.17906 -194.79326 5.38580 2.06251 -195.07650 479.54710
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430.0000 -199.90543 -195.34500 4.56043 2.04997 -195.30736 481.77371
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435.0000 -199.75671 -194.91463 4.84209 2.06034 -195.11643 465.88662
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440.0000 -200.45238 -195.30927 5.14311 2.04908 -195.32371 466.12553
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445.0000 -200.66009 -195.52888 5.13121 2.06615 -195.00951 473.18816
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450.0000 -200.35852 -194.96495 5.39357 2.02242 -195.81456 449.10109
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455.0000 -199.98185 -194.95862 5.02323 2.07643 -194.82023 493.01294
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460.0000 -199.23606 -193.99084 5.24522 2.10500 -194.29421 505.37199
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465.0000 -198.45012 -193.85845 4.59167 2.13912 -193.66608 509.53689
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470.0000 -198.35429 -193.87943 4.47486 2.11199 -194.16553 480.87917
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475.0000 -199.27517 -194.11069 5.16448 2.14017 -193.64663 533.75077
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480.0000 -201.09606 -195.61011 5.48595 2.07434 -194.85864 499.85967
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485.0000 -199.83600 -195.24953 4.58646 2.04705 -195.36106 449.02933
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490.0000 -198.95085 -193.72005 5.23080 2.06351 -195.05799 461.59114
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495.0000 -198.97820 -194.61388 4.36433 2.12210 -193.97937 507.72715
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500.0000 -198.94225 -192.67618 6.26607 2.11492 -194.11151 517.07667
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MELTING PROCESS: loop number 3 T-loop= 607.00000000000000
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main_MD> interactions number 3 at Temperature= 607.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.63847 -3.65340 0.79965
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force_rgl> df(natom) -0.87861 1.13737 -2.32749
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505.0000 -198.09694 -192.07342 6.02352 2.20044 -192.53702 568.95214
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510.0000 -198.95569 -192.68527 6.27043 2.20373 -192.47646 571.25892
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515.0000 -197.13985 -191.28766 5.85219 2.24299 -191.75355 594.97756
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520.0000 -197.89464 -191.93279 5.96185 2.25313 -191.56685 589.08050
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525.0000 -197.70998 -190.90293 6.80705 2.28213 -191.03304 609.65088
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530.0000 -197.58137 -191.26714 6.31423 2.28020 -191.06856 617.68473
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535.0000 -198.08522 -191.66022 6.42500 2.29514 -190.79344 635.57471
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540.0000 -197.97743 -192.17563 5.80180 2.23631 -191.87664 587.68050
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545.0000 -199.01506 -191.84638 7.16868 2.25176 -191.59213 647.46177
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550.0000 -198.32223 -191.89730 6.42494 2.26087 -191.42442 630.69745
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555.0000 -198.45561 -191.75338 6.70224 2.24616 -191.69531 618.50017
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560.0000 -197.55523 -191.11141 6.44382 2.24261 -191.76061 595.85212
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565.0000 -197.61239 -191.43334 6.17905 2.30036 -190.69740 612.82820
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570.0000 -197.32336 -191.79648 5.52687 2.25966 -191.44667 618.18085
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575.0000 -197.93220 -192.28785 5.64435 2.25530 -191.52694 600.80216
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580.0000 -198.42205 -192.93362 5.48843 2.24982 -191.62781 612.80053
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585.0000 -199.23675 -193.30804 5.92871 2.16673 -193.15768 546.73245
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590.0000 -198.01358 -192.63288 5.38069 2.19212 -192.69028 557.52504
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595.0000 -196.96472 -190.68972 6.27500 2.24787 -191.66369 573.27324
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600.0000 -197.98956 -192.33603 5.65354 2.27736 -191.12075 601.83214
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605.0000 -197.66558 -191.58916 6.07642 2.22276 -192.12607 575.83465
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610.0000 -197.96100 -191.79580 6.16520 2.24855 -191.65126 590.68966
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615.0000 -196.52899 -191.13591 5.39308 2.25669 -191.50134 593.11474
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620.0000 -197.23185 -190.59696 6.63488 2.27174 -191.22424 607.65561
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625.0000 -197.35587 -190.99621 6.35966 2.32940 -190.16268 639.92770
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630.0000 -197.70061 -191.85725 5.84336 2.28541 -190.97259 611.48613
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635.0000 -198.14513 -192.15880 5.98632 2.26486 -191.35094 604.89547
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640.0000 -198.50223 -192.79319 5.70904 2.19936 -192.55693 579.13353
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645.0000 -198.06866 -191.96280 6.10585 2.22161 -192.14720 589.68625
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650.0000 -197.04601 -191.35101 5.69501 2.25230 -191.58218 608.09288
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655.0000 -196.59010 -190.10829 6.48181 2.28508 -190.97860 628.75061
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660.0000 -196.64752 -191.03248 5.61504 2.32279 -190.28442 654.51254
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665.0000 -196.51646 -190.88749 5.62897 2.30158 -190.67484 625.95202
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670.0000 -197.31544 -190.92554 6.38990 2.27175 -191.22412 602.89052
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675.0000 -196.90113 -191.12026 5.78087 2.28712 -190.94113 609.26777
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680.0000 -196.42614 -189.57541 6.85073 2.32779 -190.19241 620.50871
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685.0000 -197.64176 -191.23136 6.41040 2.33581 -190.04472 653.05043
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690.0000 -197.39120 -191.19384 6.19735 2.27765 -191.11554 604.25375
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695.0000 -198.38303 -192.59962 5.78341 2.23116 -191.97148 587.13316
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700.0000 -197.83062 -191.38951 6.44111 2.23244 -191.94790 593.29387
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705.0000 -198.06230 -192.71630 5.34601 2.21727 -192.22706 582.91802
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710.0000 -198.31442 -191.62860 6.68582 2.23486 -191.90333 594.54666
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715.0000 -197.38025 -191.64497 5.73528 2.26122 -191.41803 578.61404
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720.0000 -196.42267 -190.39676 6.02592 2.28009 -191.07048 587.72427
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725.0000 -197.15151 -191.09482 6.05670 2.31928 -190.34903 640.41905
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730.0000 -197.43613 -190.55194 6.88420 2.33294 -190.09745 643.05111
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735.0000 -197.46725 -191.00114 6.46611 2.29066 -190.87593 611.62058
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740.0000 -198.20829 -192.29841 5.90987 2.24474 -191.72131 596.29677
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745.0000 -196.74331 -190.75368 5.98963 2.21822 -192.20974 567.76213
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750.0000 -196.38122 -189.73067 6.65055 2.30300 -190.64866 649.31741
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MELTING PROCESS: loop number 4 T-loop= 707.00000000000000
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main_MD> interactions number 4 at Temperature= 707.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.58580 1.23199 1.15498
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force_rgl> df(natom) -0.72935 -0.05616 -1.00329
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755.0000 -195.45189 -188.15876 7.29313 2.39806 -188.89865 670.85797
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760.0000 -195.79188 -187.88478 7.90710 2.46152 -187.73024 730.90135
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765.0000 -196.20212 -189.32021 6.88191 2.45209 -187.90380 721.06549
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770.0000 -195.22534 -189.23132 5.99401 2.37264 -189.36667 659.37148
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775.0000 -196.64734 -189.90445 6.74289 2.35897 -189.61823 663.02107
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780.0000 -195.53621 -189.65295 5.88326 2.38476 -189.14353 674.97196
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785.0000 -195.29599 -188.20646 7.08953 2.40436 -188.78253 700.51538
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790.0000 -195.01475 -187.83417 7.18058 2.39732 -188.91217 696.80970
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795.0000 -195.52087 -189.01736 6.50352 2.42109 -188.47462 706.90260
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800.0000 -195.05981 -188.03467 7.02514 2.40294 -188.80867 664.49939
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805.0000 -195.81164 -188.44273 7.36891 2.43046 -188.30200 718.86412
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810.0000 -194.83066 -188.56968 6.26097 2.44104 -188.10727 727.28139
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815.0000 -195.71454 -189.54110 6.17343 2.38151 -189.20329 662.80812
|
|
820.0000 -195.98046 -187.87476 8.10571 2.40186 -188.82869 677.41181
|
|
825.0000 -194.90810 -188.39570 6.51239 2.45315 -187.88428 742.93959
|
|
830.0000 -194.49530 -186.53214 7.96315 2.49970 -187.02717 759.32084
|
|
835.0000 -195.46692 -187.16988 8.29703 2.52659 -186.53219 774.76505
|
|
840.0000 -193.41554 -186.36390 7.05164 2.46392 -187.68606 737.17982
|
|
845.0000 -194.62266 -187.56065 7.06201 2.45928 -187.77151 700.87856
|
|
850.0000 -194.25992 -186.18407 8.07585 2.49046 -187.19742 723.12845
|
|
855.0000 -196.52768 -188.41040 8.11728 2.48995 -187.20681 755.80990
|
|
860.0000 -195.58396 -188.97324 6.61072 2.40920 -188.69356 674.45563
|
|
865.0000 -195.63414 -188.31281 7.32134 2.43366 -188.24310 712.92006
|
|
870.0000 -194.73643 -188.32654 6.40989 2.45316 -187.88408 696.65223
|
|
875.0000 -194.62553 -187.04045 7.58508 2.47055 -187.56389 719.30561
|
|
880.0000 -193.69396 -186.09465 7.59932 2.55302 -186.04547 786.11705
|
|
885.0000 -194.57620 -186.92552 7.65067 2.50875 -186.86061 746.83929
|
|
890.0000 -195.74148 -189.59061 6.15087 2.44789 -187.98109 714.74505
|
|
895.0000 -195.79906 -188.95588 6.84318 2.40361 -188.79631 670.82072
|
|
900.0000 -196.98115 -189.42580 7.55535 2.38853 -189.07412 675.87473
|
|
905.0000 -195.05831 -188.03278 7.02552 2.39332 -188.98582 680.33595
|
|
910.0000 -195.90456 -188.55122 7.35334 2.43703 -188.18113 731.82533
|
|
915.0000 -196.43207 -189.30166 7.13041 2.37321 -189.35602 674.59557
|
|
920.0000 -196.42634 -188.82194 7.60440 2.36606 -189.48780 649.68488
|
|
925.0000 -194.81897 -185.92865 8.89032 2.48836 -187.23609 748.11005
|
|
930.0000 -194.63621 -186.99098 7.64523 2.48895 -187.22516 762.17259
|
|
935.0000 -195.74895 -188.38922 7.35973 2.47918 -187.40506 723.05361
|
|
940.0000 -194.47564 -187.37090 7.10474 2.42644 -188.37609 701.17975
|
|
945.0000 -195.74104 -189.00432 6.73673 2.44134 -188.10169 706.35083
|
|
950.0000 -196.54065 -188.56558 7.97507 2.40503 -188.77022 691.47494
|
|
955.0000 -195.32267 -187.78095 7.54171 2.42277 -188.44365 700.79233
|
|
960.0000 -194.95413 -188.06774 6.88640 2.43287 -188.25771 710.46328
|
|
965.0000 -196.06460 -188.79919 7.26541 2.47107 -187.55428 722.22389
|
|
970.0000 -195.82838 -188.69025 7.13813 2.42388 -188.42320 724.76236
|
|
975.0000 -196.49069 -188.31701 8.17368 2.47582 -187.46697 752.71576
|
|
980.0000 -195.25829 -187.99629 7.26200 2.45383 -187.87186 708.16660
|
|
985.0000 -195.12945 -187.81146 7.31799 2.45507 -187.84889 716.25510
|
|
990.0000 -196.05866 -188.16727 7.89138 2.44646 -188.00743 696.15241
|
|
995.0000 -195.07393 -188.44353 6.63040 2.40093 -188.84575 663.86784
|
|
1000.0000 -195.77922 -188.92562 6.85360 2.41949 -188.50404 682.62834
|
|
MELTING PROCESS: loop number 5 T-loop= 807.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 807.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.61973 1.82979 0.82212
|
|
force_rgl> df(natom) -1.48052 -1.80205 2.70760
|
|
1005.0000 -195.07698 -186.63818 8.43880 2.45360 -187.87596 730.29526
|
|
1010.0000 -193.73285 -184.83399 8.89886 2.57968 -185.55477 803.05818
|
|
1015.0000 -194.69277 -187.12427 7.56851 2.54163 -186.25526 762.78344
|
|
1020.0000 -194.09119 -186.56882 7.52236 2.53966 -186.29148 755.84917
|
|
1025.0000 -193.36425 -184.53659 8.82766 2.61576 -184.89045 834.40544
|
|
1030.0000 -195.08541 -186.51294 8.57248 2.60199 -185.14398 828.48148
|
|
1035.0000 -193.03191 -184.38930 8.64261 2.58392 -185.47657 802.94778
|
|
1040.0000 -192.14232 -184.57691 7.56540 2.66174 -184.04396 833.70000
|
|
1045.0000 -195.07042 -185.01064 10.05978 2.60582 -185.07347 812.96729
|
|
1050.0000 -192.47697 -184.90046 7.57651 2.62777 -184.66939 847.06374
|
|
1055.0000 -193.94747 -185.80568 8.14179 2.59753 -185.22610 804.80789
|
|
1060.0000 -194.28449 -185.85239 8.43209 2.56075 -185.90325 800.71870
|
|
1065.0000 -193.37189 -184.32197 9.04992 2.58260 -185.50099 806.40507
|
|
1070.0000 -193.64955 -186.46956 7.17999 2.60116 -185.15921 803.02830
|
|
1075.0000 -194.31389 -186.82020 7.49369 2.48831 -187.23703 733.56977
|
|
1080.0000 -193.78269 -186.64965 7.13303 2.50779 -186.87829 755.10452
|
|
1085.0000 -194.24900 -186.91036 7.33864 2.50366 -186.95428 746.24704
|
|
1090.0000 -196.06308 -188.10493 7.95815 2.45879 -187.78047 726.32544
|
|
1095.0000 -195.58015 -187.63637 7.94379 2.41315 -188.62078 708.21432
|
|
1100.0000 -195.16913 -186.08087 9.08826 2.49090 -187.18933 762.86887
|
|
1105.0000 -191.99802 -183.13686 8.86117 2.56912 -185.74912 801.33058
|
|
1110.0000 -191.33977 -182.52274 8.81704 2.72760 -182.83122 879.26644
|
|
1115.0000 -190.94329 -182.74534 8.19794 2.69820 -183.37263 885.61469
|
|
1120.0000 -193.62023 -186.51304 7.10719 2.63261 -184.58013 825.22972
|
|
1125.0000 -192.33402 -182.62965 9.70437 2.59567 -185.26034 816.21653
|
|
1130.0000 -193.44395 -183.52798 9.91596 2.72365 -182.90396 867.32094
|
|
1135.0000 -192.60077 -185.51717 7.08359 2.67276 -183.84103 852.90547
|
|
1140.0000 -192.33755 -184.40183 7.93572 2.63135 -184.60340 832.50044
|
|
1145.0000 -191.94424 -183.20507 8.73917 2.69350 -183.45920 878.03998
|
|
1150.0000 -192.89660 -183.26830 9.62830 2.66504 -183.98316 835.81015
|
|
1155.0000 -192.55265 -183.59704 8.95561 2.72034 -182.96503 915.33030
|
|
1160.0000 -193.05285 -185.14910 7.90375 2.64699 -184.31550 852.26011
|
|
1165.0000 -194.42143 -186.00989 8.41154 2.55741 -185.96480 786.88782
|
|
1170.0000 -193.75807 -185.26749 8.49059 2.58127 -185.52543 783.13848
|
|
1175.0000 -192.96102 -184.91058 8.05043 2.58139 -185.52322 808.58265
|
|
1180.0000 -193.79556 -184.57365 9.22191 2.61385 -184.92565 839.94503
|
|
1185.0000 -193.43097 -184.11952 9.31145 2.64161 -184.41442 861.22977
|
|
1190.0000 -192.71859 -184.49863 8.21996 2.70769 -183.19779 904.65838
|
|
1195.0000 -194.85794 -185.29958 9.55836 2.60567 -185.07615 799.44134
|
|
1200.0000 -194.21731 -185.81134 8.40597 2.55054 -186.09123 781.65852
|
|
1205.0000 -194.21493 -185.33823 8.87669 2.56699 -185.78832 776.37717
|
|
1210.0000 -191.33284 -183.66471 7.66814 2.59882 -185.20236 808.46351
|
|
1215.0000 -193.65306 -186.11165 7.54141 2.59808 -185.21592 799.68392
|
|
1220.0000 -193.85285 -185.84317 8.00968 2.57818 -185.58241 821.07912
|
|
1225.0000 -191.57380 -184.09435 7.47945 2.59037 -185.35786 817.04883
|
|
1230.0000 -194.87854 -186.53514 8.34340 2.59771 -185.22277 799.04068
|
|
1235.0000 -193.16628 -184.66707 8.49921 2.57674 -185.60882 802.54864
|
|
1240.0000 -192.89296 -184.70470 8.18826 2.59161 -185.33503 803.68049
|
|
1245.0000 -193.27762 -184.89760 8.38002 2.63659 -184.50696 832.96582
|
|
1250.0000 -193.58462 -184.94537 8.63925 2.61273 -184.94621 835.32587
|
|
MELTING PROCESS: loop number 6 T-loop= 907.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 907.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.24863 -1.81516 1.46067
|
|
force_rgl> df(natom) -2.71335 -0.99380 1.49982
|
|
1255.0000 -192.49216 -183.27173 9.22044 2.65854 -184.10275 852.02106
|
|
1260.0000 -191.41022 -182.12857 9.28165 2.72907 -182.80428 864.76844
|
|
1265.0000 -191.67422 -182.62096 9.05326 2.79518 -181.58702 933.33888
|
|
1270.0000 -189.60220 -179.35358 10.24862 2.85521 -180.48191 979.19291
|
|
1275.0000 -191.13953 -180.97122 10.16830 2.81872 -181.15375 945.98545
|
|
1280.0000 -194.15678 -184.52933 9.62745 2.67223 -183.85072 855.45604
|
|
1285.0000 -190.52415 -181.01681 9.50734 2.68854 -183.55038 872.22482
|
|
1290.0000 -190.37310 -181.51557 8.85753 2.78860 -181.70813 948.92518
|
|
1295.0000 -191.49335 -182.59956 8.89379 2.77234 -182.00766 901.13309
|
|
1300.0000 -192.90539 -183.78096 9.12442 2.75509 -182.32518 927.82855
|
|
1305.0000 -193.00388 -182.91254 10.09135 2.66038 -184.06889 837.02989
|
|
1310.0000 -192.44676 -182.39159 10.05517 2.68215 -183.66816 868.94287
|
|
1315.0000 -190.64244 -180.60268 10.03976 2.80487 -181.40857 944.68964
|
|
1320.0000 -192.24624 -182.62025 9.62598 2.75995 -182.23569 908.76727
|
|
1325.0000 -192.19509 -182.83540 9.35969 2.70852 -183.18268 896.69954
|
|
1330.0000 -189.97002 -181.69493 8.27509 2.84030 -180.75626 938.03033
|
|
1335.0000 -190.89625 -181.64479 9.25146 2.85617 -180.46421 966.79928
|
|
1340.0000 -189.82464 -180.12817 9.69647 2.76736 -182.09925 913.85679
|
|
1345.0000 -191.52195 -181.02806 10.49389 2.86485 -180.30426 965.63649
|
|
1350.0000 -191.02161 -180.82486 10.19675 2.82871 -180.96977 964.59669
|
|
1355.0000 -190.33685 -180.79183 9.54502 2.84775 -180.61921 969.15564
|
|
1360.0000 -192.02795 -181.39452 10.63344 2.79732 -181.54774 950.58658
|
|
1365.0000 -192.86534 -183.96045 8.90488 2.73278 -182.73601 923.18578
|
|
1370.0000 -190.94506 -181.69762 9.24744 2.67432 -183.81220 847.06719
|
|
1375.0000 -191.91083 -182.24024 9.67059 2.76205 -182.19696 924.36580
|
|
1380.0000 -191.97101 -182.57398 9.39703 2.77136 -182.02560 941.83593
|
|
1385.0000 -191.38780 -181.10370 10.28410 2.77751 -181.91238 917.35541
|
|
1390.0000 -190.50118 -179.21861 11.28258 2.85523 -180.48145 963.09601
|
|
1395.0000 -192.18059 -181.86447 10.31612 2.83057 -180.93543 971.61453
|
|
1400.0000 -192.13106 -184.60827 7.52280 2.70325 -183.27971 867.19294
|
|
1405.0000 -192.69514 -182.67491 10.02023 2.70661 -183.21783 876.28215
|
|
1410.0000 -191.45751 -181.65815 9.79936 2.78918 -181.69752 944.24606
|
|
1415.0000 -192.75076 -183.43458 9.31618 2.73262 -182.73885 913.08986
|
|
1420.0000 -190.69445 -182.43505 8.25940 2.75626 -182.30361 911.68389
|
|
1425.0000 -192.83629 -182.17979 10.65650 2.78218 -181.82642 943.04031
|
|
1430.0000 -190.34336 -182.02978 8.31357 2.76300 -182.17962 907.31095
|
|
1435.0000 -193.17974 -183.84518 9.33456 2.76334 -182.17320 917.82197
|
|
1440.0000 -193.20573 -183.93353 9.27220 2.62839 -184.65795 803.28077
|
|
1445.0000 -190.75398 -182.02616 8.72782 2.68180 -183.67463 865.70038
|
|
1450.0000 -192.14439 -181.99159 10.15280 2.77335 -181.98902 902.98120
|
|
1455.0000 -190.42789 -181.82077 8.60712 2.74444 -182.52128 908.29110
|
|
1460.0000 -192.38420 -182.71089 9.67331 2.77042 -182.04302 926.12195
|
|
1465.0000 -191.83101 -184.39211 7.43891 2.67104 -183.87269 843.56173
|
|
1470.0000 -192.65700 -182.68381 9.97319 2.74875 -182.44187 920.58893
|
|
1475.0000 -194.29370 -184.77914 9.51457 2.63968 -184.45012 830.09110
|
|
1480.0000 -192.54880 -182.03562 10.51317 2.71051 -183.14598 885.08358
|
|
1485.0000 -191.93491 -182.14234 9.79257 2.79148 -181.65510 928.66635
|
|
1490.0000 -192.51858 -182.48290 10.03568 2.78160 -181.83700 940.72017
|
|
1495.0000 -192.83589 -182.64626 10.18963 2.73333 -182.72589 916.48569
|
|
1500.0000 -191.26621 -182.17988 9.08634 2.75439 -182.33810 917.37063
|
|
MELTING PROCESS: loop number 7 T-loop= 1007.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1007.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.41307 0.20960 -1.31103
|
|
force_rgl> df(natom) -0.82023 1.18816 1.09409
|
|
1505.0000 -190.41642 -179.44668 10.96974 2.83562 -180.84253 952.65090
|
|
1510.0000 -191.24387 -181.54977 9.69410 2.85339 -180.51542 988.39911
|
|
1515.0000 -192.16047 -181.90244 10.25803 2.79712 -181.55131 955.03937
|
|
1520.0000 -189.32272 -179.38657 9.93615 2.85987 -180.39596 955.11491
|
|
1525.0000 -190.72649 -179.59600 11.13049 2.91563 -179.36948 1008.52813
|
|
1530.0000 -189.08155 -179.76760 9.31395 2.84901 -180.59596 1009.81243
|
|
1535.0000 -191.03398 -179.69274 11.34124 2.89252 -179.79492 998.72946
|
|
1540.0000 -190.62635 -179.78726 10.83909 2.93237 -179.06126 1027.96673
|
|
1545.0000 -188.79756 -179.33621 9.46135 2.90692 -179.52977 1008.64092
|
|
1550.0000 -189.55424 -180.51410 9.04014 2.86828 -180.24113 976.91268
|
|
1555.0000 -192.04382 -182.66350 9.38032 2.78009 -181.86483 929.07870
|
|
1560.0000 -190.03150 -181.64672 8.38477 2.72310 -182.91415 875.91615
|
|
1565.0000 -189.40541 -179.22336 10.18205 2.83730 -180.81168 949.54958
|
|
1570.0000 -187.22419 -177.43678 9.78740 2.98806 -178.03598 1070.44946
|
|
1575.0000 -189.86469 -178.88507 10.97963 2.98562 -178.08082 1079.42722
|
|
1580.0000 -189.97272 -178.20199 11.77073 2.97489 -178.27829 1045.66997
|
|
1585.0000 -190.04363 -179.70570 10.33793 2.97290 -178.31494 1057.47590
|
|
1590.0000 -190.85009 -178.38033 12.46975 2.93268 -179.05557 1035.26991
|
|
1595.0000 -187.76422 -176.84969 10.91452 2.98806 -178.03583 1041.44676
|
|
1600.0000 -189.88379 -179.14764 10.73615 3.02577 -177.34163 1095.86568
|
|
1605.0000 -189.33796 -177.74629 11.59167 3.03412 -177.18782 1090.40245
|
|
1610.0000 -188.34947 -177.82778 10.52169 3.01982 -177.45121 1070.73600
|
|
1615.0000 -189.77320 -180.86014 8.91305 2.91463 -179.38791 1015.57292
|
|
1620.0000 -191.42730 -183.18522 8.24208 2.76221 -182.19407 938.87435
|
|
1625.0000 -191.54369 -181.82206 9.72163 2.76833 -182.08140 934.61876
|
|
1630.0000 -189.89494 -179.78835 10.10659 2.87540 -180.11003 994.15862
|
|
1635.0000 -189.95548 -178.63415 11.32133 2.90302 -179.60158 1014.32175
|
|
1640.0000 -190.28515 -179.63815 10.64700 2.93083 -179.08967 1031.98074
|
|
1645.0000 -192.42349 -181.14343 11.28005 2.84396 -180.68901 966.39825
|
|
1650.0000 -188.73770 -179.03830 9.69940 2.86272 -180.34353 1012.31820
|
|
1655.0000 -189.87455 -179.90544 9.96912 2.92732 -179.15419 1040.52545
|
|
1660.0000 -190.97550 -180.51912 10.45639 2.89975 -179.66179 994.80914
|
|
1665.0000 -188.33318 -176.49058 11.84260 2.96289 -178.49932 1051.34792
|
|
1670.0000 -187.40051 -175.97177 11.42874 3.12430 -175.52762 1161.64385
|
|
1675.0000 -188.59083 -177.97068 10.62015 3.05657 -176.77458 1107.42531
|
|
1680.0000 -189.21448 -179.28739 9.92709 2.95640 -178.61877 1026.09701
|
|
1685.0000 -189.98594 -178.84645 11.13950 2.90684 -179.53123 992.44672
|
|
1690.0000 -188.66205 -178.25881 10.40325 2.89537 -179.74243 1031.45082
|
|
1695.0000 -190.75166 -179.81181 10.93985 2.93383 -179.03433 1019.40765
|
|
1700.0000 -189.05079 -178.63465 10.41614 2.92230 -179.24656 1016.39001
|
|
1705.0000 -189.35076 -179.89127 9.45949 2.92085 -179.27337 1025.87575
|
|
1710.0000 -190.38772 -178.23262 12.15511 2.95290 -178.68328 1050.40438
|
|
1715.0000 -189.78688 -180.22529 9.56159 2.96143 -178.52620 1024.99456
|
|
1720.0000 -189.93932 -179.77936 10.15996 2.90096 -179.63955 998.24789
|
|
1725.0000 -189.60983 -178.09876 11.51107 2.99139 -177.97468 1085.17326
|
|
1730.0000 -189.69397 -178.62846 11.06551 2.97239 -178.32445 1061.71485
|
|
1735.0000 -188.25481 -177.29643 10.95838 3.03896 -177.09871 1090.34180
|
|
1740.0000 -190.84135 -181.42327 9.41808 2.93737 -178.96923 1049.13057
|
|
1745.0000 -190.64335 -179.41243 11.23092 2.86422 -180.31587 986.88056
|
|
1750.0000 -189.25115 -180.92929 8.32186 2.86154 -180.36523 981.15058
|
|
MELTING PROCESS: loop number 8 T-loop= 1107.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1107.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.27018 1.14703 0.37516
|
|
force_rgl> df(natom) -0.55560 1.67560 -4.34061
|
|
1755.0000 -191.43190 -179.96558 11.46632 2.82314 -181.07222 978.11547
|
|
1760.0000 -188.58608 -176.82130 11.76478 3.00158 -177.78694 1101.01547
|
|
1765.0000 -185.38334 -173.91798 11.46536 3.16534 -174.77196 1175.71680
|
|
1770.0000 -186.82175 -176.46577 10.35598 3.12630 -175.49068 1156.22283
|
|
1775.0000 -187.92694 -177.29751 10.62943 3.06673 -176.58751 1124.09562
|
|
1780.0000 -188.53144 -178.48550 10.04595 2.98913 -178.01628 1056.22527
|
|
1785.0000 -188.81411 -176.09543 12.71868 3.02976 -177.26815 1083.37323
|
|
1790.0000 -188.87813 -176.16696 12.71116 3.10005 -175.97410 1109.18366
|
|
1795.0000 -187.88001 -176.59732 11.28269 3.02826 -177.29570 1078.38261
|
|
1800.0000 -189.46809 -177.97293 11.49516 3.01848 -177.47588 1096.85194
|
|
1805.0000 -189.53528 -179.38149 10.15379 2.99040 -177.99290 1065.09868
|
|
1810.0000 -188.30491 -176.71671 11.58821 3.03165 -177.23330 1073.68149
|
|
1815.0000 -188.96734 -178.00467 10.96267 3.04704 -176.95001 1090.00600
|
|
1820.0000 -186.25095 -176.13809 10.11286 3.05736 -176.75992 1096.68060
|
|
1825.0000 -185.64606 -174.25042 11.39564 3.13564 -175.31866 1132.37804
|
|
1830.0000 -187.54266 -175.83553 11.70713 3.11862 -175.63215 1132.36414
|
|
1835.0000 -187.47486 -175.40032 12.07453 3.09496 -176.06770 1125.85534
|
|
1840.0000 -187.09967 -175.65520 11.44447 3.17764 -174.54541 1169.13208
|
|
1845.0000 -188.46251 -177.90935 10.55316 3.12754 -175.46796 1131.47795
|
|
1850.0000 -189.24928 -178.25530 10.99398 2.98671 -178.06067 1065.91145
|
|
1855.0000 -188.50189 -176.54669 11.95520 3.05810 -176.74634 1114.85196
|
|
1860.0000 -188.00049 -177.19724 10.80325 3.03871 -177.10327 1092.57002
|
|
1865.0000 -188.09844 -176.14382 11.95462 3.06824 -176.55961 1119.07501
|
|
1870.0000 -187.03434 -174.24906 12.78528 3.06917 -176.54259 1102.85005
|
|
1875.0000 -188.63866 -176.71105 11.92761 3.14161 -175.20889 1206.48359
|
|
1880.0000 -189.33776 -177.81737 11.52039 3.02611 -177.33531 1098.69420
|
|
1885.0000 -185.40508 -174.24458 11.16050 3.15288 -175.00128 1193.10103
|
|
1890.0000 -187.20392 -174.35991 12.84401 3.12450 -175.52389 1185.00772
|
|
1895.0000 -188.22047 -177.36226 10.85821 3.16937 -174.69770 1185.88531
|
|
1900.0000 -188.39918 -177.41470 10.98448 3.02187 -177.41344 1112.60601
|
|
1905.0000 -188.39334 -176.59739 11.79595 3.04988 -176.89772 1120.58104
|
|
1910.0000 -190.11636 -179.08505 11.03131 2.93396 -179.03201 1015.21873
|
|
1915.0000 -188.22529 -176.48836 11.73694 3.03429 -177.18467 1078.20205
|
|
1920.0000 -186.55063 -175.67736 10.87327 3.08577 -176.23686 1123.12824
|
|
1925.0000 -189.75532 -177.80417 11.95116 3.05578 -176.78910 1091.47024
|
|
1930.0000 -188.38823 -175.70729 12.68094 3.05771 -176.75361 1122.11888
|
|
1935.0000 -190.79127 -180.07314 10.71813 3.02227 -177.40610 1099.63389
|
|
1940.0000 -188.92438 -177.40956 11.51482 2.96759 -178.41273 1053.98333
|
|
1945.0000 -188.30695 -175.60963 12.69732 3.07931 -176.35591 1108.41994
|
|
1950.0000 -188.15549 -176.73620 11.41929 3.10487 -175.88527 1155.37801
|
|
1955.0000 -186.11140 -176.02860 10.08280 3.12133 -175.58217 1171.56740
|
|
1960.0000 -187.33526 -175.71130 11.62396 3.04911 -176.91194 1119.93000
|
|
1965.0000 -189.00336 -177.32691 11.67644 3.08361 -176.27672 1159.52600
|
|
1970.0000 -189.02656 -175.42030 13.60626 3.10508 -175.88149 1149.96185
|
|
1975.0000 -188.04643 -175.34580 12.70063 3.19178 -174.28508 1190.25539
|
|
1980.0000 -189.20453 -177.38175 11.82278 3.05845 -176.73986 1114.77895
|
|
1985.0000 -187.89765 -178.14764 9.75001 2.93636 -178.98768 1041.07170
|
|
1990.0000 -187.60170 -178.22001 9.38169 3.00813 -177.66646 1086.03161
|
|
1995.0000 -188.38646 -177.66960 10.71686 3.02228 -177.40594 1089.27276
|
|
2000.0000 -188.79269 -177.68421 11.10848 3.05502 -176.80304 1101.47817
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 13.2958908 [s].
|
|
main_MD> Deallocating global variables
|