264 lines
24 KiB
Plaintext
264 lines
24 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: growth
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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 from../seed.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 = 55 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: 200
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main_MD> Size of nv and nvoiz: 59 5900
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main_MD> Size of nv and nvoiz: 59 5900
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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 = 59
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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> 1.3214643174617244E-002 -3.6953410753737870E-002 -9.3692011970034625E-004 initial drift of cluster / NP1 for coalescence
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init> 0.29761677254658708 0.28863744001379871 0.30704932587591982 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8596158565290337E-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) -0.00000 -0.00000 0.00000
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force_rgl> df(natom) 0.00000 0.00000 2.88576
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preparo> THERMALIZATION PROCESS AT 299.48868421907343
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -137.85827948819812 1.7661718768168191 -139.62445136501495 3.6259237101183574E-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 growth
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.50311 0.77195 1.11640
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 56 0 -138.71911 3.25608 1.84739 -138.15938 311.29310
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10.0000 56 0 -140.05060 2.28791 1.75175 -139.55922 351.42255
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15.0000 56 0 -140.31907 2.13108 1.71487 -140.09911 310.60760
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20.0000 56 0 -140.73691 1.92226 1.67464 -140.68799 275.61347
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25.0000 56 0 -139.93365 2.42840 1.69201 -140.43362 292.71481
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30.0000 56 0 -139.44250 2.39685 1.72884 -139.89454 331.33314
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35.0000 56 0 -139.91380 2.10101 1.73334 -139.82870 334.62223
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40.0000 56 0 -139.97779 2.06272 1.70664 -140.21960 307.76625
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45.0000 56 0 -139.90777 2.36745 1.73523 -139.80099 334.07121
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50.0000 56 0 -140.24353 1.97232 1.70150 -140.29482 304.21242
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55.0000 56 0 -140.70166 1.93709 1.70216 -140.28508 304.76686
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60.0000 56 0 -140.09075 1.98709 1.68578 -140.52487 283.93154
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65.0000 56 0 -139.99716 2.26432 1.71290 -140.12791 307.50569
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70.0000 56 0 -139.88121 2.45872 1.70665 -140.21943 302.78704
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75.0000 56 0 -139.66403 2.37095 1.74205 -139.70124 339.09589
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80.0000 56 0 -140.26079 2.05188 1.71789 -140.05482 311.04487
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85.0000 56 0 -140.32592 2.51142 1.70189 -140.28905 298.95681
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90.0000 56 0 -140.28765 2.06041 1.71219 -140.13826 312.98461
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95.0000 56 0 -140.13700 2.30001 1.69416 -140.40225 288.07248
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100.0000 56 0 -140.83709 1.97982 1.69626 -140.37139 289.99332
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105.0000 56 0 -140.29589 2.28937 1.68455 -140.54284 284.61626
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110.0000 56 0 -140.04786 2.17194 1.70338 -140.26720 306.72716
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115.0000 56 0 -140.61244 1.89782 1.69755 -140.35258 298.98162
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120.0000 56 0 -140.76013 2.16207 1.67777 -140.64212 276.46158
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125.0000 56 0 -140.15229 2.36437 1.68769 -140.49683 295.35096
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130.0000 56 0 -139.71478 2.49130 1.70816 -140.19734 308.31344
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135.0000 56 0 -140.21941 1.83618 1.73350 -139.82641 328.80367
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140.0000 56 0 -139.57612 2.60538 1.70800 -140.19968 301.45793
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145.0000 56 0 -140.19236 2.25258 1.72827 -139.90299 324.97610
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150.0000 56 0 -140.72398 1.91672 1.68284 -140.56790 280.09355
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155.0000 56 0 -140.48928 2.13837 1.68184 -140.58252 280.83606
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160.0000 56 0 -140.11827 1.90953 1.69837 -140.34063 296.41051
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165.0000 56 0 -139.76915 2.60524 1.71061 -140.16141 306.34584
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170.0000 56 0 -139.25975 2.78641 1.75682 -139.48506 350.49987
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175.0000 56 0 -140.38671 1.82292 1.72868 -139.89695 332.34631
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180.0000 56 0 -140.84123 1.89679 1.68567 -140.52654 289.64357
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185.0000 56 0 -140.20270 2.16893 1.68366 -140.55585 284.00109
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190.0000 56 0 -140.18451 2.12362 1.71592 -140.08372 312.75353
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195.0000 56 0 -140.08721 2.46510 1.71013 -140.16841 312.46219
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200.0000 56 0 -140.25258 2.50266 1.71084 -140.15800 312.52548
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205.0000 56 0 -140.45109 1.92269 1.69421 -140.40144 299.40655
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210.0000 56 0 -140.34921 2.15983 1.69118 -140.44588 297.77198
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215.0000 56 0 -139.92271 2.05863 1.71830 -140.04883 324.54195
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220.0000 56 0 -140.55857 1.88075 1.71465 -140.10231 314.54474
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225.0000 56 0 -141.28393 1.63396 1.66921 -140.76742 272.61528
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230.0000 56 0 -140.82950 1.97604 1.65304 -141.00414 258.08094
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235.0000 56 0 -140.36925 2.05783 1.69033 -140.45825 289.11728
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240.0000 56 0 -140.65622 1.94763 1.67486 -140.68470 280.61341
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245.0000 56 0 -140.44429 2.02651 1.68073 -140.59871 284.06678
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250.0000 56 0 -140.12973 2.34079 1.70858 -140.19117 311.02613
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.77091 -0.17138 0.51893
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 57 0 -141.46181 2.51210 1.89566 -140.07350 326.97166
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260.0000 57 0 -141.83482 2.56171 1.78219 -141.75404 364.17075
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265.0000 57 0 -141.43237 2.86850 1.80904 -141.35638 387.52207
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270.0000 57 0 -141.79692 2.64429 1.78693 -141.68392 362.42308
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275.0000 57 0 -142.58980 2.41100 1.76546 -142.00188 354.55495
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280.0000 57 0 -142.45817 2.19311 1.72884 -142.54429 317.36638
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285.0000 57 0 -143.35413 2.02746 1.69588 -143.03240 285.89262
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290.0000 57 0 -142.80457 1.99729 1.69368 -143.06494 281.18604
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295.0000 57 0 -142.57865 2.25291 1.73036 -142.52165 319.86542
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300.0000 57 0 -143.01380 1.88700 1.73208 -142.49626 321.26463
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305.0000 57 0 -142.81806 2.22650 1.70519 -142.89444 299.69750
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310.0000 57 0 -142.43383 2.04541 1.73079 -142.51537 320.31959
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315.0000 57 0 -142.89327 2.13278 1.74352 -142.32673 333.22430
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320.0000 57 0 -142.75269 2.31434 1.71291 -142.78021 301.46494
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325.0000 57 0 -142.43240 2.39105 1.71159 -142.79970 300.02159
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330.0000 57 0 -141.79951 2.14321 1.76160 -142.05905 349.59901
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335.0000 57 0 -142.35916 2.64734 1.74314 -142.33246 329.68802
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340.0000 57 0 -143.05625 1.96813 1.72606 -142.58540 312.17665
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345.0000 57 0 -142.52298 2.39814 1.70285 -142.92908 291.98803
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350.0000 57 0 -142.30373 2.07829 1.73521 -142.44992 323.28826
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355.0000 57 0 -142.40030 2.22879 1.73972 -142.38309 327.31031
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360.0000 57 0 -142.76584 1.90478 1.72942 -142.53569 315.91885
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365.0000 57 0 -143.03322 2.08496 1.69727 -143.01179 288.15830
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370.0000 57 0 -142.72165 2.40108 1.70567 -142.88745 294.55717
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375.0000 57 0 -142.80610 2.12871 1.70368 -142.91684 289.22026
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380.0000 57 0 -142.41239 2.42533 1.71153 -142.80053 303.88413
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385.0000 57 0 -142.84212 2.19424 1.72351 -142.62314 315.71862
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390.0000 57 0 -142.88460 2.26490 1.70824 -142.84939 297.49390
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395.0000 57 0 -142.62914 1.90943 1.70999 -142.82344 299.47247
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400.0000 57 0 -143.29317 2.07425 1.72459 -142.60719 314.20864
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405.0000 57 0 -142.83811 2.31983 1.67938 -143.27673 268.18900
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410.0000 57 0 -143.56424 1.96443 1.69277 -143.07849 282.16330
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415.0000 57 0 -143.05833 1.96729 1.67556 -143.33340 263.18991
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420.0000 57 0 -142.76684 2.69071 1.70083 -142.95909 288.08475
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425.0000 57 0 -142.94425 2.16326 1.68789 -143.15077 274.08747
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430.0000 57 0 -142.87966 2.26037 1.71060 -142.81439 289.70563
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435.0000 57 0 -142.99776 2.28035 1.70077 -142.95993 288.65266
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440.0000 57 0 -142.93011 2.30526 1.70704 -142.86706 300.46245
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445.0000 57 0 -142.92943 2.13534 1.70036 -142.96605 287.93945
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450.0000 57 0 -142.92051 1.81711 1.71178 -142.79688 301.05405
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455.0000 57 0 -143.04835 2.02996 1.68854 -143.14107 276.50155
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460.0000 57 0 -142.68703 2.13986 1.72695 -142.57222 315.58121
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465.0000 57 0 -143.03747 2.03238 1.70825 -142.84919 299.42554
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470.0000 57 0 -142.91285 2.00768 1.68696 -143.16453 275.16142
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475.0000 57 0 -142.97304 1.97340 1.68919 -143.13146 273.88896
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480.0000 57 0 -142.98440 2.10373 1.69463 -143.05092 284.43160
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485.0000 57 0 -143.21882 2.11859 1.68600 -143.17873 274.28850
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490.0000 57 0 -143.18518 2.12776 1.67855 -143.28909 268.07156
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495.0000 57 0 -142.95179 2.19028 1.69238 -143.08422 284.69464
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500.0000 57 0 -142.86660 2.01275 1.70901 -142.83795 299.90903
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.22344 3.65026 -0.55781
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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505.0000 58 0 -142.83806 2.86400 1.89573 -142.69495 332.50993
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510.0000 58 0 -144.41736 2.72740 1.83803 -143.55960 389.33490
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515.0000 58 0 -144.58805 2.56560 1.76815 -144.60654 330.57727
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520.0000 58 0 -145.30831 2.07263 1.74619 -144.93559 306.42073
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525.0000 58 0 -144.90729 2.31125 1.74273 -144.98752 306.66255
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530.0000 58 0 -145.40636 2.18761 1.75577 -144.79216 328.36049
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535.0000 58 0 -145.64468 2.25420 1.71543 -145.39646 295.47679
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540.0000 58 0 -145.36907 2.13835 1.69833 -145.65272 279.66040
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545.0000 58 0 -145.55077 2.17179 1.71844 -145.35138 294.70889
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550.0000 58 0 -145.01197 2.46086 1.72481 -145.25593 302.91759
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555.0000 58 0 -144.99877 2.43338 1.72895 -145.19389 314.83146
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560.0000 58 0 -144.88683 2.28135 1.75439 -144.81280 326.23281
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565.0000 58 0 -145.09890 2.12847 1.74680 -144.92644 323.94415
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570.0000 58 0 -145.18047 2.29679 1.72579 -145.24129 307.73397
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575.0000 58 0 -144.08717 2.79427 1.77877 -144.44743 352.28071
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580.0000 58 0 -144.89293 2.24620 1.77952 -144.43623 346.96165
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585.0000 58 0 -145.07661 2.28876 1.72528 -145.24891 305.00124
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590.0000 58 0 -145.70206 2.24581 1.73738 -145.06771 315.93154
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595.0000 58 0 -145.23982 2.40431 1.69418 -145.71499 271.45217
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600.0000 58 0 -145.34429 1.94891 1.73112 -145.16149 310.15048
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605.0000 58 0 -145.49161 2.24283 1.71153 -145.45497 292.31086
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610.0000 58 0 -145.18776 2.26238 1.71811 -145.35633 298.05021
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615.0000 58 0 -145.20798 1.92458 1.71469 -145.40757 292.95796
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620.0000 58 0 -144.97142 2.46145 1.73272 -145.13751 312.37237
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625.0000 58 0 -145.06723 1.88831 1.72498 -145.25345 303.31708
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630.0000 58 0 -144.70776 2.36992 1.73002 -145.17796 304.34688
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635.0000 58 0 -145.07273 2.70903 1.73098 -145.16352 306.89399
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640.0000 58 0 -145.78116 2.14321 1.71761 -145.36389 293.42745
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645.0000 58 0 -145.49510 2.09712 1.69167 -145.75262 270.40505
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650.0000 58 0 -144.85363 2.29638 1.73711 -145.07172 315.36439
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655.0000 58 0 -145.18992 2.11496 1.72384 -145.27059 302.69558
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660.0000 58 0 -144.97701 2.27747 1.74514 -144.95130 319.75155
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665.0000 58 0 -144.89645 2.48169 1.72275 -145.28678 302.76370
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670.0000 58 0 -144.75090 2.52817 1.73853 -145.05047 315.73192
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675.0000 58 0 -145.44665 2.02727 1.73611 -145.08665 315.99462
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680.0000 58 0 -145.16250 2.13952 1.73025 -145.17441 307.19081
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685.0000 58 0 -145.80686 1.87161 1.70910 -145.49140 289.07625
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690.0000 58 0 -145.88232 1.90487 1.68606 -145.83665 269.10596
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695.0000 58 0 -146.01016 1.69343 1.67438 -146.01154 255.02494
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700.0000 58 0 -145.26259 2.39890 1.70053 -145.61977 280.09912
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705.0000 58 0 -144.91885 2.20203 1.73321 -145.13013 314.96268
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710.0000 58 0 -145.76840 1.83368 1.71412 -145.41624 294.12274
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715.0000 58 0 -145.74848 1.94550 1.69236 -145.74216 273.51965
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720.0000 58 0 -145.54451 2.35920 1.68196 -145.89797 262.26533
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725.0000 58 0 -145.28000 2.25680 1.70542 -145.54654 283.83869
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730.0000 58 0 -144.96103 2.73048 1.72277 -145.28656 300.15192
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735.0000 58 0 -145.22682 2.15311 1.73532 -145.09854 313.31957
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740.0000 58 0 -145.45930 2.41595 1.72148 -145.30593 299.92333
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745.0000 58 0 -145.97644 1.98418 1.71294 -145.43391 291.66312
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750.0000 58 0 -145.66840 2.21806 1.69103 -145.76215 274.17662
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.10005 1.18242 1.20531
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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755.0000 59 0 -145.59344 3.30619 1.87048 -145.70202 299.03127
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760.0000 59 0 -146.91722 2.73046 1.82432 -146.40170 373.84299
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765.0000 59 0 -147.41912 2.69417 1.74747 -147.56640 305.24022
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770.0000 59 0 -147.42828 2.53722 1.75295 -147.48324 321.76773
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775.0000 59 0 -147.44826 2.10396 1.75459 -147.45852 319.76070
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780.0000 59 0 -147.84614 2.39029 1.73992 -147.68073 302.26800
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785.0000 59 0 -148.12933 2.02382 1.72349 -147.92981 289.17447
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790.0000 59 0 -147.84683 2.05596 1.71337 -148.08313 276.41959
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795.0000 59 0 -147.74904 2.42697 1.73550 -147.74770 300.23396
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800.0000 59 0 -148.13438 1.98704 1.73297 -147.78613 291.92764
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805.0000 59 0 -147.50081 2.64317 1.72471 -147.91123 289.25317
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810.0000 59 0 -147.58250 2.62529 1.76309 -147.32969 327.50147
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815.0000 59 0 -147.80858 2.37764 1.74098 -147.66465 307.90733
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820.0000 59 0 -147.36410 2.25700 1.73207 -147.79979 297.43446
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825.0000 59 0 -147.64456 2.36209 1.75570 -147.44155 319.06626
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830.0000 59 0 -147.65282 2.17675 1.73303 -147.78520 298.61139
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835.0000 59 0 -148.17501 2.16567 1.71733 -148.02307 285.01782
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840.0000 59 0 -147.96426 2.23889 1.72580 -147.89481 287.20464
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845.0000 59 0 -147.92292 1.89797 1.72437 -147.91645 290.16514
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850.0000 59 0 -147.74499 2.06715 1.71929 -147.99339 291.00685
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855.0000 59 0 -147.75783 1.98707 1.75120 -147.50978 309.18007
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860.0000 59 0 -147.92215 1.89462 1.72668 -147.88146 292.66827
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865.0000 59 0 -147.78342 2.08253 1.73486 -147.75745 297.88515
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870.0000 59 0 -147.37128 2.34375 1.76039 -147.37054 321.07880
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875.0000 59 0 -147.81247 2.08738 1.73997 -147.68001 301.74494
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880.0000 59 0 -147.34652 2.26142 1.75081 -147.51566 314.14353
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885.0000 59 0 -147.29210 2.51932 1.76488 -147.30249 329.42566
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890.0000 59 0 -147.13874 2.21031 1.77086 -147.21192 333.95776
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895.0000 59 0 -147.18610 2.59643 1.78341 -147.02166 348.47772
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900.0000 59 0 -147.83375 2.02966 1.74256 -147.64080 306.84327
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905.0000 59 0 -147.77519 2.21540 1.72567 -147.89669 286.84908
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910.0000 59 0 -146.59957 2.67763 1.75735 -147.41663 318.70391
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915.0000 59 0 -147.55030 2.16958 1.76094 -147.36222 323.87060
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920.0000 59 0 -147.39565 2.71241 1.75410 -147.46592 313.27299
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925.0000 59 0 -147.51494 2.50372 1.76379 -147.31895 328.63860
|
|
930.0000 59 0 -147.81627 2.06081 1.74320 -147.63105 298.22958
|
|
935.0000 59 0 -147.22362 2.02344 1.74636 -147.58321 306.32686
|
|
940.0000 59 0 -147.82047 1.89313 1.75041 -147.52173 310.79502
|
|
945.0000 59 0 -147.69352 2.16555 1.73571 -147.74462 290.58605
|
|
950.0000 59 0 -147.25371 2.09380 1.77426 -147.16039 324.21493
|
|
955.0000 59 0 -148.09729 2.06230 1.73794 -147.71074 301.71250
|
|
960.0000 59 0 -147.17089 2.63566 1.73667 -147.73006 299.71699
|
|
965.0000 59 0 -147.41103 2.07053 1.74831 -147.55356 301.13148
|
|
970.0000 59 0 -147.93557 1.98858 1.75312 -147.48078 314.06932
|
|
975.0000 59 0 -147.45086 2.46243 1.74183 -147.65185 307.51077
|
|
980.0000 59 0 -147.41403 2.31392 1.76822 -147.25187 331.91858
|
|
985.0000 59 0 -147.27663 2.66748 1.75332 -147.47767 318.35160
|
|
990.0000 59 0 -147.38107 2.33150 1.75108 -147.51165 313.75770
|
|
995.0000 59 0 -147.74495 2.20099 1.75157 -147.50415 312.33885
|
|
1000.0000 59 0 -147.39072 2.11192 1.73687 -147.72708 289.52210
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 4.3340534 [s].
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main_MD> Deallocating global variables
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