370 lines
34 KiB
Plaintext
370 lines
34 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: 300
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main_MD> Size of nv and nvoiz: 61 6100
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main_MD> Size of nv and nvoiz: 61 6100
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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 = 61
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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> 0.17360185607051037 7.6367816392796842E-002 -0.10302275578301499 initial drift of cluster / NP1 for coalescence
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init> 0.32436222945668236 0.32810190917016085 0.28141299377379403 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 299.38168639311766
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -137.57732320016254 2.5632352971624148 -140.14055849732495 3.6564285253000721E-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) 1.18740 0.30435 0.66987
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 56 0 -137.80577 3.26362 1.85856 -137.99591 312.56267
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10.0000 56 0 -139.87443 2.23350 1.80722 -138.74727 402.63599
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15.0000 56 0 -140.19038 2.00192 1.72689 -139.92309 336.65621
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20.0000 56 0 -139.83298 2.23923 1.72011 -140.02234 321.03142
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25.0000 56 0 -140.49106 1.85929 1.69884 -140.33370 298.74733
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30.0000 56 0 -139.88946 2.23597 1.70518 -140.24090 309.20481
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35.0000 56 0 -139.71902 2.33893 1.73550 -139.79703 337.14759
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40.0000 56 0 -140.21220 2.32082 1.73339 -139.82805 328.60301
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45.0000 56 0 -140.27278 2.07695 1.68661 -140.51264 287.82385
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50.0000 56 0 -140.01474 1.77818 1.70756 -140.20603 307.28256
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55.0000 56 0 -140.32485 2.18477 1.70377 -140.26155 304.00254
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60.0000 56 0 -139.87745 2.15202 1.70673 -140.21816 308.21876
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65.0000 56 0 -140.10617 2.48531 1.72638 -139.93058 327.40971
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70.0000 56 0 -140.13280 2.46977 1.70465 -140.24866 304.50452
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75.0000 56 0 -140.48809 2.08610 1.71117 -140.15329 314.64077
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80.0000 56 0 -139.78903 2.16550 1.71328 -140.12232 316.11480
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85.0000 56 0 -140.57404 1.90417 1.71868 -140.04323 319.21860
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90.0000 56 0 -140.62236 1.97931 1.67230 -140.72215 276.22128
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95.0000 56 0 -140.58439 2.60661 1.69010 -140.46163 292.93443
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100.0000 56 0 -140.60166 1.90935 1.67890 -140.62560 279.71089
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105.0000 56 0 -140.44672 2.19800 1.67554 -140.67471 278.93081
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110.0000 56 0 -140.42786 2.10082 1.68149 -140.58765 289.70163
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115.0000 56 0 -140.49930 1.82150 1.70027 -140.31278 304.87165
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120.0000 56 0 -139.35525 2.59373 1.72814 -139.90487 326.73212
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125.0000 56 0 -140.56511 2.09752 1.71451 -140.10427 315.18159
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130.0000 56 0 -139.85450 2.28991 1.70428 -140.25413 305.49361
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135.0000 56 0 -139.88444 2.48332 1.73753 -139.76746 338.12921
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140.0000 56 0 -139.63085 2.54385 1.72600 -139.93615 326.68141
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145.0000 56 0 -140.02023 2.19072 1.73662 -139.78077 330.33691
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150.0000 56 0 -140.13472 2.08978 1.73134 -139.85795 333.36985
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155.0000 56 0 -139.80853 2.44969 1.71342 -140.12035 314.14444
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160.0000 56 0 -139.82217 2.13248 1.70727 -140.21028 309.19681
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165.0000 56 0 -140.37968 2.51674 1.71056 -140.16211 314.57131
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170.0000 56 0 -140.49323 2.06651 1.69382 -140.40713 295.16981
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175.0000 56 0 -140.34167 2.42729 1.70224 -140.28395 303.52732
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180.0000 56 0 -140.57223 2.01362 1.69152 -140.44079 292.03579
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185.0000 56 0 -140.34245 2.43192 1.68285 -140.56777 285.79494
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190.0000 56 0 -140.31841 2.45764 1.71242 -140.13492 317.95893
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195.0000 56 0 -140.36594 1.96525 1.70224 -140.28397 304.95775
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200.0000 56 0 -140.19342 2.26299 1.70627 -140.22492 312.03443
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205.0000 56 0 -140.23863 2.04982 1.71312 -140.12472 318.24346
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210.0000 56 0 -140.37413 2.25700 1.69547 -140.38300 298.96279
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215.0000 56 0 -140.02889 2.36573 1.70016 -140.31432 300.50088
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220.0000 56 0 -139.84562 2.50471 1.72862 -139.89775 330.22339
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225.0000 56 0 -140.17659 2.26837 1.72114 -140.00734 322.68277
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230.0000 56 0 -140.13120 2.37416 1.71273 -140.13046 314.33357
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235.0000 56 0 -139.66852 2.54735 1.72790 -139.90834 327.01305
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240.0000 56 0 -140.19304 2.35475 1.72500 -139.95073 319.51270
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245.0000 56 0 -140.71687 1.95098 1.69226 -140.42994 293.22004
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250.0000 56 0 -140.60266 1.81847 1.69640 -140.36938 292.39182
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.28402 0.19591 -2.13798
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 57 0 -140.23752 2.48616 1.88936 -140.16673 309.82598
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260.0000 57 0 -141.85914 2.66530 1.84698 -140.79442 413.38344
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265.0000 57 0 -142.10688 2.62331 1.76448 -142.01636 340.22852
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270.0000 57 0 -142.04957 2.63192 1.74595 -142.29081 320.05370
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275.0000 57 0 -142.32784 1.93757 1.74752 -142.26757 317.45741
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280.0000 57 0 -142.24337 2.27656 1.74760 -142.26630 318.33278
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285.0000 57 0 -142.56706 2.15443 1.74899 -142.24576 317.13066
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290.0000 57 0 -142.41357 2.23376 1.73055 -142.51886 306.01422
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295.0000 57 0 -142.15153 2.60540 1.73567 -142.44310 313.58244
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300.0000 57 0 -142.48803 2.24184 1.74480 -142.30791 321.80167
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305.0000 57 0 -143.04261 1.84457 1.70526 -142.89347 285.54301
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310.0000 57 0 -142.78173 1.78547 1.69963 -142.97686 283.84187
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315.0000 57 0 -142.39032 1.98531 1.70998 -142.82358 299.16162
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320.0000 57 0 -142.68607 2.27955 1.72584 -142.58868 312.82917
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325.0000 57 0 -142.34498 2.17701 1.73391 -142.46911 321.95570
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330.0000 57 0 -142.14904 2.76014 1.75331 -142.18185 326.34712
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335.0000 57 0 -142.99084 2.07484 1.73150 -142.50485 312.30923
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340.0000 57 0 -142.58333 2.43610 1.71653 -142.72658 295.45041
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345.0000 57 0 -142.95104 2.31902 1.71291 -142.78014 286.73250
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350.0000 57 0 -142.66777 2.14571 1.72383 -142.61838 304.39016
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355.0000 57 0 -142.48880 2.05348 1.72501 -142.60098 301.12712
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360.0000 57 0 -143.00394 2.18514 1.72329 -142.62648 300.88615
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365.0000 57 0 -142.30361 2.35659 1.71724 -142.71599 294.94586
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370.0000 57 0 -142.28070 2.53491 1.75021 -142.22765 323.89671
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375.0000 57 0 -142.75778 2.09241 1.72369 -142.62042 300.59332
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380.0000 57 0 -142.75481 2.33898 1.71122 -142.80524 298.13360
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385.0000 57 0 -142.57656 2.30039 1.71754 -142.71165 312.62728
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390.0000 57 0 -142.98086 2.04188 1.72345 -142.62403 310.34651
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395.0000 57 0 -143.10557 2.24860 1.70135 -142.95131 290.23940
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400.0000 57 0 -142.87072 2.31859 1.69969 -142.97595 294.30377
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405.0000 57 0 -142.93740 1.99996 1.69731 -143.01121 286.96288
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410.0000 57 0 -142.88658 2.13393 1.71233 -142.78877 308.04496
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415.0000 57 0 -142.58654 1.91726 1.71513 -142.74735 305.83015
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420.0000 57 0 -143.41364 1.75127 1.68202 -143.23772 274.94116
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425.0000 57 0 -143.08719 1.88699 1.68971 -143.12382 284.12711
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430.0000 57 0 -143.33113 2.16994 1.67403 -143.35601 262.32336
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435.0000 57 0 -142.46658 2.33617 1.70905 -142.83732 296.12712
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440.0000 57 0 -142.44611 2.70076 1.73281 -142.48539 319.74813
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445.0000 57 0 -142.37309 2.42774 1.71823 -142.70139 309.42527
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450.0000 57 0 -142.30725 2.22402 1.73976 -142.38253 327.86134
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455.0000 57 0 -142.46947 2.06885 1.72384 -142.61832 311.47296
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460.0000 57 0 -142.59994 2.76227 1.71798 -142.70504 305.61516
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465.0000 57 0 -142.53611 2.69345 1.74501 -142.30468 334.99114
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470.0000 57 0 -142.90565 2.09821 1.71048 -142.81617 299.03609
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475.0000 57 0 -143.05475 1.97079 1.70612 -142.88069 294.69222
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480.0000 57 0 -143.20355 2.05989 1.70168 -142.94655 293.53228
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485.0000 57 0 -143.09249 1.90978 1.71199 -142.79383 298.48944
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490.0000 57 0 -142.37765 2.13452 1.70534 -142.89235 293.35902
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495.0000 57 0 -142.34781 2.50815 1.73876 -142.39723 325.99978
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500.0000 57 0 -142.02953 2.90610 1.75030 -142.22634 335.87322
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.83806 0.72996 0.72829
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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505.0000 58 0 -142.58442 3.52740 1.94873 -141.90091 374.84875
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510.0000 58 0 -144.60724 2.54448 1.82168 -143.80457 382.95387
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515.0000 58 0 -145.47925 2.34320 1.73634 -145.08326 314.91168
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520.0000 58 0 -145.47746 1.98726 1.70058 -145.61901 285.39486
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525.0000 58 0 -145.37999 1.91453 1.70766 -145.51298 288.59626
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530.0000 58 0 -145.71864 1.85175 1.70951 -145.48528 277.90714
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535.0000 58 0 -145.52589 1.82769 1.69986 -145.62979 266.44530
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540.0000 58 0 -144.61711 2.38837 1.73922 -145.04009 304.16452
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545.0000 58 0 -144.95557 2.38379 1.76893 -144.59486 334.63680
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550.0000 58 0 -144.69383 2.47204 1.75669 -144.77834 322.61572
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555.0000 58 0 -144.48128 2.47710 1.76717 -144.62126 331.85476
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560.0000 58 0 -145.13222 2.17028 1.75358 -144.82490 317.85609
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565.0000 58 0 -145.36803 2.04023 1.71603 -145.38761 278.81927
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570.0000 58 0 -145.09780 2.14829 1.70352 -145.57498 271.96808
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575.0000 58 0 -144.80721 2.30994 1.75841 -144.75258 316.28063
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580.0000 58 0 -145.86481 1.74217 1.72372 -145.27231 289.28925
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585.0000 58 0 -144.70489 2.51933 1.71833 -145.35315 281.72390
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590.0000 58 0 -144.69842 2.16207 1.76630 -144.63431 321.77854
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595.0000 58 0 -145.12832 2.23535 1.76426 -144.66496 324.10889
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600.0000 58 0 -145.72152 1.98713 1.71625 -145.38425 283.59450
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605.0000 58 0 -145.40637 2.58137 1.70336 -145.57736 296.38275
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610.0000 58 0 -145.83772 1.67948 1.71724 -145.36934 311.14693
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615.0000 58 0 -145.66007 2.11407 1.70087 -145.61472 294.62544
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620.0000 58 0 -145.03612 2.14643 1.71639 -145.38221 308.39899
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625.0000 58 0 -145.69307 2.04631 1.71616 -145.38558 312.95281
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630.0000 58 0 -145.62089 2.10917 1.70071 -145.61715 295.33640
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635.0000 58 0 -145.43500 2.29104 1.70762 -145.51359 304.84754
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640.0000 58 0 -146.07321 1.98267 1.69721 -145.66960 302.87516
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645.0000 58 0 -145.57221 2.17120 1.70755 -145.51457 302.90086
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650.0000 58 0 -145.53062 2.12945 1.70575 -145.54164 306.01196
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655.0000 58 0 -145.74984 2.13757 1.68934 -145.78750 286.03962
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660.0000 58 0 -145.52763 2.17895 1.69450 -145.71020 289.28904
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665.0000 58 0 -145.98295 1.77035 1.69769 -145.66231 294.00867
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670.0000 58 0 -145.48842 2.39298 1.68969 -145.78217 290.27795
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675.0000 58 0 -145.31449 2.54268 1.72580 -145.24122 321.54493
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680.0000 58 0 -145.13131 2.23894 1.73371 -145.12264 327.43734
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685.0000 58 0 -144.74880 2.41665 1.76188 -144.70049 356.15621
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690.0000 58 0 -144.26154 3.12457 1.76827 -144.60473 359.56752
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695.0000 58 0 -145.22377 2.45368 1.74947 -144.88657 343.19364
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700.0000 58 0 -145.27979 2.59061 1.73734 -145.06817 334.45992
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705.0000 58 0 -145.24745 2.40097 1.72611 -145.23646 320.80697
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710.0000 58 0 -145.89210 2.12193 1.70133 -145.60787 298.76314
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715.0000 58 0 -145.58211 2.25246 1.70284 -145.58512 299.96539
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720.0000 58 0 -145.76818 2.35233 1.70778 -145.51110 303.43855
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725.0000 58 0 -145.61806 2.40859 1.69881 -145.64560 295.20831
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730.0000 58 0 -145.09154 2.22094 1.71841 -145.35182 316.04631
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735.0000 58 0 -145.57020 2.26954 1.71898 -145.34339 316.79744
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740.0000 58 0 -145.64705 1.78426 1.70493 -145.55392 300.67933
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745.0000 58 0 -145.39160 2.32766 1.70223 -145.59426 298.56815
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750.0000 58 0 -145.26753 2.56714 1.71983 -145.33065 314.02283
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.59982 1.66594 0.28806
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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755.0000 59 0 -145.49033 3.13964 1.88279 -145.51552 325.75296
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760.0000 59 0 -147.24685 2.68380 1.81642 -146.52134 378.21980
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765.0000 59 0 -147.61538 2.24540 1.73667 -147.73000 302.95880
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770.0000 59 0 -147.76180 1.90256 1.75096 -147.51342 315.86239
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775.0000 59 0 -147.64821 2.30977 1.75063 -147.51847 309.73993
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780.0000 59 0 -147.08104 2.26377 1.74688 -147.57524 305.10357
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785.0000 59 0 -147.27874 2.83556 1.76707 -147.26925 326.19031
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790.0000 59 0 -148.16617 2.31564 1.73684 -147.72742 307.06644
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795.0000 59 0 -148.30468 1.99132 1.70722 -148.17643 277.15689
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800.0000 59 0 -147.51851 2.44825 1.73607 -147.73918 301.79032
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805.0000 59 0 -147.27005 2.32909 1.74290 -147.63556 309.18323
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810.0000 59 0 -147.56194 2.15149 1.73683 -147.72761 299.82691
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815.0000 59 0 -147.48207 2.50901 1.75091 -147.51423 312.84683
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820.0000 59 0 -147.22765 2.16000 1.75388 -147.46917 320.18969
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825.0000 59 0 -147.99259 2.30285 1.73625 -147.73641 304.77971
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830.0000 59 0 -147.73698 2.21333 1.73909 -147.69332 310.04840
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835.0000 59 0 -148.11630 2.16517 1.73053 -147.82312 298.56594
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840.0000 59 0 -147.70986 2.51021 1.72598 -147.89197 290.77261
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845.0000 59 0 -147.01406 2.20237 1.77878 -147.09184 345.15841
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850.0000 59 0 -147.56235 2.26528 1.75286 -147.48466 314.89606
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855.0000 59 0 -147.41838 2.32992 1.75010 -147.52646 318.03050
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860.0000 59 0 -147.53164 2.25682 1.76479 -147.30390 319.71403
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865.0000 59 0 -147.24858 2.35793 1.76471 -147.30501 321.34113
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870.0000 59 0 -147.14597 2.36966 1.75960 -147.38251 317.72586
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875.0000 59 0 -147.53386 2.25687 1.76234 -147.34093 320.53340
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880.0000 59 0 -147.37288 2.47947 1.75084 -147.51523 309.90191
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885.0000 59 0 -147.66626 2.08617 1.75065 -147.51815 324.47965
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890.0000 59 0 -147.62974 2.58027 1.74565 -147.59399 310.92511
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895.0000 59 0 -147.76729 2.07649 1.74160 -147.65524 303.16319
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900.0000 59 0 -147.82328 2.42331 1.75399 -147.46756 320.77417
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905.0000 59 0 -147.46224 2.43480 1.73340 -147.77966 314.30851
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910.0000 59 0 -147.99411 2.57098 1.72865 -147.85158 310.58594
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915.0000 59 0 -147.74661 2.80867 1.72066 -147.97272 302.47266
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920.0000 59 0 -147.17929 2.80914 1.75265 -147.48786 335.13546
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925.0000 59 0 -147.63253 2.23597 1.75655 -147.42872 330.79598
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|
930.0000 59 0 -148.17614 2.17663 1.72077 -147.97106 303.03356
|
|
935.0000 59 0 -147.64180 2.54067 1.73056 -147.82268 311.31624
|
|
940.0000 59 0 -147.64950 2.26460 1.74324 -147.63040 325.60894
|
|
945.0000 59 0 -147.34384 2.36763 1.74276 -147.63770 324.06964
|
|
950.0000 59 0 -148.49076 2.03174 1.71899 -147.99794 300.27914
|
|
955.0000 59 0 -148.61113 1.78417 1.67725 -148.63058 261.54469
|
|
960.0000 59 0 -147.92217 2.26994 1.70932 -148.14448 287.92617
|
|
965.0000 59 0 -147.70514 2.51141 1.72583 -147.89431 305.54871
|
|
970.0000 59 0 -148.02682 2.09262 1.74063 -147.66997 320.46713
|
|
975.0000 59 0 -147.73106 2.19148 1.71481 -148.06129 295.39183
|
|
980.0000 59 0 -147.73714 2.40510 1.74432 -147.61415 325.07624
|
|
985.0000 59 0 -148.55626 2.13445 1.71180 -148.10698 292.66212
|
|
990.0000 59 0 -148.03178 2.24438 1.69841 -148.30996 279.82706
|
|
995.0000 59 0 -147.91352 2.06472 1.73901 -147.69458 317.63215
|
|
1000.0000 59 0 -148.22445 2.25419 1.72960 -147.83711 307.53151
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.24619 -1.37656 -3.31143
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1005.0000 60 0 -147.97374 3.20041 1.88243 -148.14946 298.96673
|
|
1010.0000 60 0 -149.98832 2.70865 1.83657 -148.85240 390.35963
|
|
1015.0000 60 0 -150.17069 2.65960 1.76346 -149.97284 346.54313
|
|
1020.0000 60 0 -150.38403 2.24674 1.74909 -150.19316 330.81910
|
|
1025.0000 60 0 -150.27896 2.61767 1.73718 -150.37569 320.18132
|
|
1030.0000 60 0 -150.81776 2.40271 1.73817 -150.36042 320.62382
|
|
1035.0000 60 0 -150.44650 2.78272 1.72353 -150.58484 304.09066
|
|
1040.0000 60 0 -150.78135 2.06190 1.70960 -150.79830 297.89996
|
|
1045.0000 60 0 -150.53715 2.61187 1.70708 -150.83698 292.73459
|
|
1050.0000 60 0 -150.39809 2.44862 1.75793 -150.05764 339.51413
|
|
1055.0000 60 0 -150.56103 2.34968 1.73185 -150.45740 316.43686
|
|
1060.0000 60 0 -150.62816 2.27901 1.70550 -150.86125 291.06507
|
|
1065.0000 60 0 -150.40562 2.70702 1.73448 -150.41706 314.33419
|
|
1070.0000 60 0 -151.05014 2.08224 1.71634 -150.69499 297.73616
|
|
1075.0000 60 0 -150.62576 2.29345 1.71579 -150.70347 303.26053
|
|
1080.0000 60 0 -151.09291 2.16983 1.71582 -150.70303 303.77058
|
|
1085.0000 60 0 -150.63735 2.65720 1.70677 -150.84167 291.58607
|
|
1090.0000 60 0 -151.08329 2.28028 1.71941 -150.64806 299.12198
|
|
1095.0000 60 0 -150.75123 2.66704 1.68618 -151.15736 271.51088
|
|
1100.0000 60 0 -151.12688 2.42095 1.70371 -150.88857 291.31264
|
|
1105.0000 60 0 -150.66061 2.20994 1.70133 -150.92513 286.59655
|
|
1110.0000 60 0 -149.75804 2.61874 1.75423 -150.11432 333.31571
|
|
1115.0000 60 0 -150.21875 2.48771 1.74422 -150.26775 327.03639
|
|
1120.0000 60 0 -150.07962 2.80992 1.74217 -150.29920 326.66625
|
|
1125.0000 60 0 -151.10452 2.30530 1.70338 -150.89373 289.63755
|
|
1130.0000 60 0 -151.06499 2.06068 1.69089 -151.08517 277.87627
|
|
1135.0000 60 0 -151.31779 1.71038 1.68555 -151.16699 272.79447
|
|
1140.0000 60 0 -151.44324 2.05035 1.66232 -151.52293 249.54018
|
|
1145.0000 60 0 -150.30586 2.64605 1.69334 -151.04759 276.27334
|
|
1150.0000 60 0 -149.54710 2.58544 1.76934 -149.88270 353.23472
|
|
1155.0000 60 0 -150.12786 2.34571 1.76206 -149.99428 343.29793
|
|
1160.0000 60 0 -149.89906 2.90654 1.76327 -149.97577 344.48476
|
|
1165.0000 60 0 -150.51975 2.55960 1.75249 -150.14095 332.32417
|
|
1170.0000 60 0 -150.54848 2.61105 1.73241 -150.44875 317.39944
|
|
1175.0000 60 0 -150.60258 2.47144 1.71867 -150.65936 303.44133
|
|
1180.0000 60 0 -150.09754 2.50916 1.73474 -150.41309 319.98536
|
|
1185.0000 60 0 -150.40842 2.51999 1.74842 -150.20338 333.33365
|
|
1190.0000 60 0 -150.58279 2.25957 1.70448 -150.87681 285.90065
|
|
1195.0000 60 0 -150.47505 2.51073 1.71049 -150.78475 296.30389
|
|
1200.0000 60 0 -150.91613 2.31039 1.73400 -150.42441 322.53708
|
|
1205.0000 60 0 -150.59016 2.35153 1.70010 -150.94390 284.06117
|
|
1210.0000 60 0 -150.71893 2.44765 1.72269 -150.59773 307.48385
|
|
1215.0000 60 0 -150.61769 2.22651 1.72922 -150.49772 309.42302
|
|
1220.0000 60 0 -150.29615 2.51172 1.73105 -150.46963 313.92864
|
|
1225.0000 60 0 -150.97756 2.02071 1.71936 -150.64871 299.40304
|
|
1230.0000 60 0 -150.60306 2.08408 1.71213 -150.75961 296.56941
|
|
1235.0000 60 0 -150.62892 2.19664 1.72766 -150.52163 310.94860
|
|
1240.0000 60 0 -150.43278 2.52075 1.70809 -150.82149 296.05333
|
|
1245.0000 60 0 -150.29041 2.40828 1.74683 -150.22770 334.13134
|
|
1250.0000 60 0 -150.49001 2.39460 1.73183 -150.45761 318.54803
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.26987 -0.53833 2.95610
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1255.0000 61 0 -151.06742 2.92785 1.90483 -150.43271 337.56310
|
|
1260.0000 61 0 -153.00948 2.48989 1.79981 -152.06012 368.92856
|
|
1265.0000 61 0 -153.17858 2.47140 1.71289 -153.40707 295.16485
|
|
1270.0000 61 0 -153.68519 2.23975 1.70749 -153.49079 283.98399
|
|
1275.0000 61 0 -153.16237 2.43455 1.72884 -153.15984 305.48108
|
|
1280.0000 61 0 -152.88044 2.76536 1.75234 -152.79570 327.69317
|
|
1285.0000 61 0 -153.50226 2.19728 1.72382 -153.23764 300.50108
|
|
1290.0000 61 0 -153.78941 2.16571 1.70722 -153.49488 284.77980
|
|
1295.0000 61 0 -153.27606 2.30337 1.70296 -153.56090 279.23964
|
|
1300.0000 61 0 -153.57414 1.94785 1.73587 -153.05089 312.74983
|
|
1305.0000 61 0 -153.11043 2.19014 1.72223 -153.26235 303.50726
|
|
1310.0000 61 0 -152.88993 2.35106 1.72840 -153.16673 303.43787
|
|
1315.0000 61 0 -153.36502 2.22177 1.75524 -152.75073 328.09944
|
|
1320.0000 61 0 -152.88302 2.31813 1.72498 -153.21970 302.32202
|
|
1325.0000 61 0 -153.28955 2.28251 1.71962 -153.30271 292.82284
|
|
1330.0000 61 0 -153.03567 2.22650 1.72823 -153.16931 305.31517
|
|
1335.0000 61 0 -153.89650 1.97622 1.71568 -153.36385 288.14188
|
|
1340.0000 61 0 -153.22958 2.37352 1.70532 -153.52441 281.73079
|
|
1345.0000 61 0 -153.33576 2.29826 1.72739 -153.18237 303.09360
|
|
1350.0000 61 0 -153.27566 2.36121 1.71463 -153.38008 292.23458
|
|
1355.0000 61 0 -153.85248 2.24146 1.71319 -153.40242 293.25022
|
|
1360.0000 61 0 -153.16545 2.54459 1.70474 -153.53341 282.97545
|
|
1365.0000 61 0 -153.23196 2.51493 1.73287 -153.09750 301.74862
|
|
1370.0000 61 0 -153.24922 2.56372 1.72888 -153.15924 306.25040
|
|
1375.0000 61 0 -152.96585 2.49536 1.73994 -152.98781 316.02401
|
|
1380.0000 61 0 -153.10064 2.38900 1.72789 -153.17458 304.54183
|
|
1385.0000 61 0 -152.79101 2.61219 1.76156 -152.65283 340.06915
|
|
1390.0000 61 0 -153.43386 2.24540 1.75445 -152.76297 330.82074
|
|
1395.0000 61 0 -153.23864 2.38795 1.71701 -153.34312 294.79149
|
|
1400.0000 61 0 -153.89505 1.88198 1.70563 -153.51955 282.76760
|
|
1405.0000 61 0 -153.31521 2.40796 1.69110 -153.74467 270.35714
|
|
1410.0000 61 0 -153.41614 2.33047 1.73891 -153.00377 314.70487
|
|
1415.0000 61 0 -153.62984 2.23173 1.70510 -153.52775 282.26072
|
|
1420.0000 61 0 -153.98314 2.25276 1.67159 -154.04703 249.87934
|
|
1425.0000 61 0 -153.30258 2.26191 1.71345 -153.39842 292.84723
|
|
1430.0000 61 0 -153.52976 2.24872 1.71906 -153.31137 298.61002
|
|
1435.0000 61 0 -153.07666 2.46330 1.72351 -153.24242 301.01585
|
|
1440.0000 61 0 -153.63202 2.31675 1.72155 -153.27288 301.82244
|
|
1445.0000 61 0 -153.51440 2.03838 1.70415 -153.54247 281.05945
|
|
1450.0000 61 0 -152.97595 2.46138 1.72202 -153.26551 298.22838
|
|
1455.0000 61 0 -152.93945 2.38415 1.74346 -152.93327 321.98429
|
|
1460.0000 61 0 -153.23474 2.35603 1.71864 -153.31787 297.06004
|
|
1465.0000 61 0 -152.82085 2.70497 1.74311 -152.93871 316.17154
|
|
1470.0000 61 0 -152.47859 2.54434 1.75352 -152.77738 327.21779
|
|
1475.0000 61 0 -153.16098 2.07480 1.74174 -152.95994 316.90317
|
|
1480.0000 61 0 -153.02381 2.28001 1.72935 -153.15198 304.67363
|
|
1485.0000 61 0 -152.66708 2.49706 1.74348 -152.93298 324.13327
|
|
1490.0000 61 0 -153.38196 2.24508 1.74213 -152.95401 317.07974
|
|
1495.0000 61 0 -153.17802 2.39054 1.71066 -153.44155 288.88700
|
|
1500.0000 61 0 -153.85666 2.19931 1.70165 -153.58126 278.34012
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 1 [min], 21.7882211 [s].
|
|
main_MD> Deallocating global variables
|