529 lines
49 KiB
Plaintext
529 lines
49 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: 450
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main_MD> Size of nv and nvoiz: 64 6400
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main_MD> Size of nv and nvoiz: 64 6400
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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 = 64
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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> 2.3317128476643682E-002 -0.11175967530629936 -0.10831892605322947 initial drift of cluster / NP1 for coalescence
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init> 0.37129816737594412 0.35681608458227732 0.33797269700575039 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 300.39808894541966
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -137.90380814590151 2.1175007009872862 -140.02130884688879 3.6215912653663780E-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) -2.22170 -2.54339 -1.39854
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 56 0 -138.59160 3.05238 1.85071 -138.11079 310.36733
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10.0000 56 0 -139.46960 2.43625 1.79029 -138.99513 392.97099
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15.0000 56 0 -140.35902 2.15408 1.72167 -139.99948 317.91719
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20.0000 56 0 -140.62145 2.11218 1.70111 -140.30042 301.68371
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25.0000 56 0 -140.39941 2.17359 1.68405 -140.55015 283.43654
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30.0000 56 0 -140.21384 2.49035 1.70647 -140.22204 308.28886
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35.0000 56 0 -140.37886 2.16496 1.70550 -140.23616 308.29636
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40.0000 56 0 -140.22560 1.98829 1.69379 -140.40765 295.85483
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45.0000 56 0 -140.34354 2.01694 1.71335 -140.12134 314.32717
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50.0000 56 0 -139.96148 2.45318 1.69775 -140.34971 294.95141
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55.0000 56 0 -140.03820 2.74086 1.73767 -139.76537 338.74687
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60.0000 56 0 -140.13494 2.39346 1.71955 -140.03060 320.75729
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65.0000 56 0 -140.40551 1.95608 1.69510 -140.38848 290.24256
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70.0000 56 0 -140.60575 1.91623 1.67789 -140.64031 273.04868
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75.0000 56 0 -140.14891 2.37994 1.69207 -140.43277 284.72090
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80.0000 56 0 -139.85615 2.37914 1.72081 -140.01215 324.66827
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85.0000 56 0 -140.72626 2.08481 1.69300 -140.41917 292.38846
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90.0000 56 0 -140.54470 1.80160 1.67900 -140.62405 273.20150
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95.0000 56 0 -139.78595 2.13753 1.71015 -140.16821 307.77957
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100.0000 56 0 -139.95522 2.31265 1.72420 -139.96247 319.97869
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105.0000 56 0 -139.97467 2.07927 1.71396 -140.11235 305.85953
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110.0000 56 0 -139.87083 2.22975 1.73003 -139.87719 325.25528
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115.0000 56 0 -140.09293 2.57432 1.71321 -140.12329 315.32279
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120.0000 56 0 -140.56870 1.93200 1.69217 -140.43132 292.24414
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125.0000 56 0 -140.54407 2.00175 1.67534 -140.67774 275.33241
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130.0000 56 0 -140.37978 2.36809 1.69948 -140.32436 305.35284
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135.0000 56 0 -140.13859 2.34765 1.70798 -140.19989 311.68821
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140.0000 56 0 -139.72461 2.07963 1.70954 -140.17708 312.42394
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145.0000 56 0 -139.67523 2.24297 1.73533 -139.79965 341.76904
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150.0000 56 0 -139.76258 2.41159 1.75894 -139.45394 358.48110
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155.0000 56 0 -140.43580 2.27257 1.72594 -139.93709 326.80159
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160.0000 56 0 -140.50660 1.94103 1.69829 -140.34172 302.77667
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165.0000 56 0 -140.30615 2.51657 1.68667 -140.51177 292.03134
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170.0000 56 0 -140.69270 1.92379 1.68082 -140.59745 285.04902
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175.0000 56 0 -140.44667 2.13824 1.67410 -140.69584 277.03622
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180.0000 56 0 -139.92669 2.24236 1.71411 -140.11019 317.97456
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185.0000 56 0 -140.22660 2.26473 1.72614 -139.93408 323.69380
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190.0000 56 0 -140.58840 1.97078 1.71336 -140.12120 316.97221
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195.0000 56 0 -139.88254 2.51397 1.69795 -140.34675 299.79605
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200.0000 56 0 -139.47225 2.43285 1.74845 -139.60762 353.80127
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205.0000 56 0 -139.82101 2.18363 1.73410 -139.81759 336.75036
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210.0000 56 0 -139.87614 2.19025 1.73695 -139.77592 335.53375
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215.0000 56 0 -139.67080 2.56015 1.72664 -139.92675 331.46426
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220.0000 56 0 -139.82142 2.40903 1.72327 -139.97615 327.20065
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225.0000 56 0 -140.26553 2.03837 1.73176 -139.85181 329.62861
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230.0000 56 0 -139.90227 2.32393 1.70693 -140.21530 301.53829
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235.0000 56 0 -139.88084 2.40658 1.72998 -139.87793 325.12199
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240.0000 56 0 -139.89012 2.20452 1.75269 -139.54553 349.07729
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245.0000 56 0 -140.07078 2.08781 1.72452 -139.95775 321.76224
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250.0000 56 0 -140.25177 2.27157 1.69397 -140.40504 290.41399
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.99211 1.13264 0.17658
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 57 0 -140.11341 3.33749 1.89002 -140.15702 323.56124
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260.0000 57 0 -141.90722 2.36202 1.83323 -140.99808 407.75467
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265.0000 57 0 -142.51195 2.12844 1.75355 -142.17826 329.10871
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270.0000 57 0 -142.46959 2.10651 1.73667 -142.42831 308.41451
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275.0000 57 0 -142.76833 2.29817 1.72518 -142.59848 314.59500
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280.0000 57 0 -142.45828 2.47328 1.71288 -142.78065 301.85350
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285.0000 57 0 -143.06950 1.93287 1.71928 -142.68588 306.15042
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290.0000 57 0 -142.75681 2.24293 1.69648 -143.02346 286.97790
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295.0000 57 0 -142.36234 2.38538 1.73277 -142.48596 317.02122
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300.0000 57 0 -142.64746 2.41751 1.72395 -142.61666 307.84715
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305.0000 57 0 -142.75905 1.94114 1.71957 -142.68147 307.72676
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310.0000 57 0 -142.67354 1.88584 1.71773 -142.70875 310.02417
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315.0000 57 0 -143.14046 1.85343 1.70582 -142.88515 294.86582
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320.0000 57 0 -142.03837 2.39398 1.72488 -142.60283 308.78580
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325.0000 57 0 -142.37188 2.28307 1.74787 -142.26232 329.30552
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330.0000 57 0 -142.25953 2.47110 1.72494 -142.60203 310.47165
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335.0000 57 0 -142.26710 2.52931 1.75126 -142.21220 341.34737
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340.0000 57 0 -142.67084 2.37577 1.72370 -142.62031 312.70714
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345.0000 57 0 -143.37045 1.92987 1.68763 -143.15457 276.24508
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350.0000 57 0 -142.57674 2.13904 1.71409 -142.76271 301.05107
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355.0000 57 0 -142.77900 2.34622 1.71167 -142.79849 300.15735
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360.0000 57 0 -142.54758 2.32438 1.72738 -142.56591 316.84246
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365.0000 57 0 -142.94404 2.08988 1.72959 -142.53309 318.14657
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370.0000 57 0 -142.50699 2.46367 1.71977 -142.67852 307.22617
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375.0000 57 0 -142.41807 2.30063 1.72804 -142.55605 317.66550
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380.0000 57 0 -142.88118 2.04465 1.72238 -142.63985 314.57702
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385.0000 57 0 -142.93713 1.78315 1.71015 -142.82100 300.17387
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390.0000 57 0 -143.09410 2.09970 1.71301 -142.77871 299.19237
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395.0000 57 0 -142.64165 2.41062 1.70791 -142.85425 294.85965
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400.0000 57 0 -142.39160 2.70390 1.72284 -142.63314 310.72691
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405.0000 57 0 -142.48404 2.42518 1.72607 -142.58520 318.95047
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410.0000 57 0 -143.13647 2.19783 1.72281 -142.63350 312.30029
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415.0000 57 0 -142.57759 2.07307 1.71750 -142.71221 305.17110
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420.0000 57 0 -142.47453 2.38584 1.72980 -142.52996 319.56467
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425.0000 57 0 -142.50349 2.39897 1.74852 -142.25271 335.05311
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430.0000 57 0 -142.86653 2.53769 1.73416 -142.46543 324.61752
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435.0000 57 0 -142.47690 2.61417 1.72871 -142.54616 322.09362
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440.0000 57 0 -142.79377 1.87951 1.71766 -142.70974 308.69792
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445.0000 57 0 -142.45978 2.23851 1.72542 -142.59482 316.70880
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450.0000 57 0 -142.13915 2.50858 1.73656 -142.42981 320.46411
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455.0000 57 0 -142.44493 2.36022 1.72948 -142.53471 309.48274
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460.0000 57 0 -142.27296 2.36664 1.73045 -142.52043 308.76103
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465.0000 57 0 -142.57512 2.16032 1.72031 -142.67062 300.11658
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470.0000 57 0 -142.73087 2.22122 1.73965 -142.38406 319.23579
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475.0000 57 0 -142.93373 2.22714 1.71273 -142.78277 297.93504
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480.0000 57 0 -142.68098 2.40529 1.71566 -142.73939 305.27128
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485.0000 57 0 -142.48639 2.74067 1.72957 -142.53346 321.66555
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490.0000 57 0 -142.72397 2.34732 1.71397 -142.76440 305.32602
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495.0000 57 0 -142.96022 1.93068 1.71872 -142.69414 306.18423
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500.0000 57 0 -142.84674 1.97668 1.70808 -142.85175 295.62838
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.55050 -0.66041 1.00871
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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505.0000 58 0 -143.37347 2.97075 1.87895 -142.94639 303.86161
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510.0000 58 0 -144.22161 2.42284 1.80240 -144.09343 361.18486
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515.0000 58 0 -144.52622 2.57254 1.77168 -144.55373 343.42893
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520.0000 58 0 -144.70420 2.32012 1.75699 -144.77381 330.93479
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525.0000 58 0 -145.06989 2.34548 1.75873 -144.74774 334.09570
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530.0000 58 0 -144.86197 2.36425 1.73346 -145.12637 298.70525
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535.0000 58 0 -145.23498 1.97478 1.75126 -144.85964 317.47009
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540.0000 58 0 -145.08038 2.21648 1.73928 -145.03911 308.35286
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545.0000 58 0 -145.51000 2.03427 1.70953 -145.48497 288.00382
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550.0000 58 0 -145.20072 2.51588 1.70477 -145.55625 282.86359
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555.0000 58 0 -145.51482 2.23462 1.71578 -145.39133 293.86886
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560.0000 58 0 -145.42191 1.92100 1.70428 -145.56366 286.31456
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565.0000 58 0 -145.32905 2.14549 1.72396 -145.26877 309.85469
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570.0000 58 0 -145.28753 2.19535 1.73231 -145.14368 307.76525
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575.0000 58 0 -145.49538 2.07260 1.72650 -145.23067 297.89958
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580.0000 58 0 -145.71323 2.01522 1.71355 -145.42472 277.73718
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585.0000 58 0 -145.17561 2.28007 1.70794 -145.50874 278.30994
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590.0000 58 0 -144.66856 2.50027 1.74077 -145.01687 305.68170
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595.0000 58 0 -144.91173 2.44016 1.76469 -144.65842 339.69678
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600.0000 58 0 -144.94468 2.32299 1.75117 -144.86097 318.55693
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605.0000 58 0 -145.01218 2.36319 1.74637 -144.93287 313.04080
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610.0000 58 0 -145.25970 2.64967 1.71332 -145.42818 297.85659
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615.0000 58 0 -145.07174 2.62187 1.73716 -145.07095 313.96557
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620.0000 58 0 -144.73246 2.46759 1.75380 -144.82168 329.91423
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625.0000 58 0 -145.18574 2.37534 1.72423 -145.26462 302.99919
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630.0000 58 0 -145.30192 2.21053 1.71933 -145.33804 301.40559
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635.0000 58 0 -144.62936 2.33165 1.75569 -144.79329 327.62569
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640.0000 58 0 -145.46610 1.92848 1.72219 -145.29524 300.21750
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645.0000 58 0 -145.13000 2.57478 1.71492 -145.40416 296.79198
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650.0000 58 0 -145.82447 1.69330 1.70983 -145.48043 283.25903
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655.0000 58 0 -145.52866 2.37084 1.69890 -145.64418 278.93213
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660.0000 58 0 -145.72725 2.25463 1.71529 -145.39857 293.54393
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665.0000 58 0 -145.56319 2.12620 1.71092 -145.46411 290.61427
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670.0000 58 0 -145.02165 2.13538 1.73172 -145.15241 312.20728
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675.0000 58 0 -145.44078 1.93430 1.72262 -145.28876 300.56383
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680.0000 58 0 -144.90787 2.42409 1.73756 -145.06493 317.38601
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685.0000 58 0 -145.02483 2.45285 1.74343 -144.97696 320.71413
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690.0000 58 0 -145.01604 2.25820 1.74635 -144.93317 320.65614
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695.0000 58 0 -145.61876 2.12682 1.72002 -145.32773 299.31767
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700.0000 58 0 -145.14116 2.38231 1.72320 -145.28008 301.97088
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705.0000 58 0 -145.25320 2.44712 1.72312 -145.28128 299.33560
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710.0000 58 0 -145.20878 2.08317 1.72421 -145.26493 302.88728
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715.0000 58 0 -145.61971 2.01751 1.72146 -145.30619 299.85323
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720.0000 58 0 -145.39025 2.29787 1.71729 -145.36868 297.28275
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725.0000 58 0 -144.88201 2.70562 1.72631 -145.23350 307.97837
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730.0000 58 0 -144.97689 2.45931 1.75318 -144.83083 328.80651
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735.0000 58 0 -145.37099 2.04951 1.71760 -145.36397 295.05929
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740.0000 58 0 -145.27710 2.58739 1.72751 -145.21547 305.41312
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745.0000 58 0 -144.77314 2.49184 1.73158 -145.15458 312.91828
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750.0000 58 0 -145.40225 2.08155 1.74012 -145.02654 315.53363
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.11224 1.69309 0.93893
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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755.0000 59 0 -145.61042 3.10224 1.86882 -145.72719 287.22242
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760.0000 59 0 -147.01472 2.47572 1.82037 -146.46157 359.32597
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765.0000 59 0 -147.34136 2.67317 1.77745 -147.11193 331.75814
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770.0000 59 0 -147.34232 2.35866 1.75574 -147.44098 333.32062
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775.0000 59 0 -147.85036 2.01009 1.73348 -147.77845 311.52339
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780.0000 59 0 -148.02511 2.38280 1.71432 -148.06873 295.23579
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785.0000 59 0 -147.84842 2.43415 1.71700 -148.02820 299.15165
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790.0000 59 0 -147.73535 2.28935 1.73988 -147.68140 310.26509
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795.0000 59 0 -147.84572 2.08735 1.73536 -147.74992 313.22568
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800.0000 59 0 -147.16046 2.60377 1.74967 -147.53296 329.31268
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805.0000 59 0 -147.74682 2.29305 1.75378 -147.47072 330.84078
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810.0000 59 0 -147.88189 2.25115 1.71752 -148.02021 294.67200
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815.0000 59 0 -147.44115 2.37982 1.74021 -147.67637 315.84097
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820.0000 59 0 -148.23030 2.07575 1.71744 -148.02140 297.91163
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825.0000 59 0 -148.23295 2.43017 1.70304 -148.23965 281.89406
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830.0000 59 0 -147.98832 2.10618 1.71079 -148.12231 289.98600
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835.0000 59 0 -148.36785 2.07260 1.71714 -148.02596 297.36425
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840.0000 59 0 -148.76221 1.84802 1.68862 -148.45818 270.76418
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845.0000 59 0 -147.78953 2.62471 1.71317 -148.08619 293.60618
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850.0000 59 0 -147.62106 2.12815 1.72783 -147.86403 311.29685
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855.0000 59 0 -147.82285 2.32989 1.73835 -147.70460 318.46375
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860.0000 59 0 -147.85206 2.52211 1.72666 -147.88176 307.16390
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865.0000 59 0 -147.53807 2.43918 1.74784 -147.56069 328.00777
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870.0000 59 0 -147.76410 2.14551 1.74576 -147.59221 323.27161
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875.0000 59 0 -147.79015 2.55790 1.73696 -147.72568 317.73326
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880.0000 59 0 -147.37511 2.37816 1.74225 -147.64552 321.13833
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885.0000 59 0 -147.63036 2.42333 1.75254 -147.48949 332.32756
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890.0000 59 0 -147.45254 2.63011 1.75063 -147.51844 327.22670
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895.0000 59 0 -147.65725 2.34544 1.73808 -147.70871 314.99020
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900.0000 59 0 -147.22918 2.73468 1.75320 -147.47944 332.59920
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905.0000 59 0 -147.81113 2.53576 1.71759 -148.01918 297.70559
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910.0000 59 0 -148.47351 1.87653 1.70201 -148.25528 280.19404
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915.0000 59 0 -148.10539 2.35737 1.70913 -148.14740 290.22470
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920.0000 59 0 -148.17051 2.10336 1.68891 -148.45379 272.75199
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925.0000 59 0 -148.62245 2.00372 1.70337 -148.23472 287.64475
|
|
930.0000 59 0 -148.33181 2.21015 1.67713 -148.63245 259.03894
|
|
935.0000 59 0 -147.73676 2.35841 1.71018 -148.13154 290.13753
|
|
940.0000 59 0 -148.32152 2.06632 1.72485 -147.90924 306.04509
|
|
945.0000 59 0 -148.21095 1.95645 1.70833 -148.15953 294.65217
|
|
950.0000 59 0 -147.95452 2.15139 1.73376 -147.77411 312.55432
|
|
955.0000 59 0 -147.53298 2.54989 1.73704 -147.72446 316.07633
|
|
960.0000 59 0 -148.42308 1.82054 1.71002 -148.13395 290.21611
|
|
965.0000 59 0 -147.56739 2.32859 1.71477 -148.06191 299.31909
|
|
970.0000 59 0 -147.88884 2.32898 1.72146 -147.96056 301.35829
|
|
975.0000 59 0 -147.62583 2.30160 1.73630 -147.73564 317.45359
|
|
980.0000 59 0 -147.80717 2.27698 1.72545 -147.90015 304.07869
|
|
985.0000 59 0 -147.91958 2.19732 1.73476 -147.75901 314.49301
|
|
990.0000 59 0 -148.04741 2.40184 1.70325 -148.23652 284.40652
|
|
995.0000 59 0 -147.75280 2.73052 1.73158 -147.80715 316.20041
|
|
1000.0000 59 0 -147.80460 2.43493 1.72517 -147.90439 302.99314
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.56460 2.14040 -0.23139
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1005.0000 60 0 -147.90096 3.61605 1.92046 -147.56670 340.51673
|
|
1010.0000 60 0 -149.62509 2.47797 1.84638 -148.70207 416.08805
|
|
1015.0000 60 0 -150.70005 2.38437 1.74910 -150.19294 332.32609
|
|
1020.0000 60 0 -150.86211 2.59602 1.71433 -150.72593 302.10065
|
|
1025.0000 60 0 -150.67997 2.52886 1.70094 -150.93112 292.15655
|
|
1030.0000 60 0 -150.87999 2.16100 1.70042 -150.93902 295.54370
|
|
1035.0000 60 0 -150.96183 2.45512 1.69720 -150.98837 284.88584
|
|
1040.0000 60 0 -150.91543 2.08341 1.69934 -150.95556 287.77527
|
|
1045.0000 60 0 -149.74796 2.91539 1.74806 -150.20885 329.00458
|
|
1050.0000 60 0 -149.96711 2.54574 1.76256 -149.98671 349.59936
|
|
1055.0000 60 0 -150.62688 2.15048 1.72744 -150.52497 311.45485
|
|
1060.0000 60 0 -150.76086 2.41112 1.73749 -150.37088 323.42265
|
|
1065.0000 60 0 -151.04812 2.06801 1.70055 -150.93704 286.21785
|
|
1070.0000 60 0 -150.64146 2.33686 1.71436 -150.72546 298.43950
|
|
1075.0000 60 0 -150.44151 2.36652 1.72739 -150.52564 307.48526
|
|
1080.0000 60 0 -150.32641 2.51859 1.73451 -150.41664 317.83050
|
|
1085.0000 60 0 -150.53643 2.28897 1.72486 -150.56453 309.43764
|
|
1090.0000 60 0 -150.67154 1.97528 1.72449 -150.57018 310.21617
|
|
1095.0000 60 0 -150.84466 2.18608 1.71439 -150.72490 303.28749
|
|
1100.0000 60 0 -151.25842 2.09840 1.69013 -151.09674 277.68792
|
|
1105.0000 60 0 -151.04302 2.14060 1.69354 -151.04449 276.03519
|
|
1110.0000 60 0 -150.78046 1.89815 1.71670 -150.68948 300.94007
|
|
1115.0000 60 0 -150.85463 2.31133 1.71347 -150.73897 299.99004
|
|
1120.0000 60 0 -151.12254 2.27946 1.69359 -151.04371 280.19018
|
|
1125.0000 60 0 -151.01673 2.00600 1.70470 -150.87342 285.00281
|
|
1130.0000 60 0 -151.01667 2.30125 1.67831 -151.27794 262.48493
|
|
1135.0000 60 0 -150.59097 2.39792 1.70067 -150.93525 289.40333
|
|
1140.0000 60 0 -150.33604 2.56856 1.72286 -150.59514 309.20035
|
|
1145.0000 60 0 -150.66318 2.44841 1.73617 -150.39115 316.66399
|
|
1150.0000 60 0 -149.91475 2.82545 1.74533 -150.25078 328.77595
|
|
1155.0000 60 0 -150.28473 2.65847 1.75560 -150.09328 338.63427
|
|
1160.0000 60 0 -150.79655 2.27350 1.71050 -150.78458 293.90104
|
|
1165.0000 60 0 -150.92741 2.01403 1.69872 -150.96512 284.54920
|
|
1170.0000 60 0 -150.63290 2.22065 1.72437 -150.57191 308.99833
|
|
1175.0000 60 0 -150.28543 2.02121 1.70792 -150.82411 292.92037
|
|
1180.0000 60 0 -151.15542 1.91164 1.71838 -150.66377 302.98839
|
|
1185.0000 60 0 -151.00640 2.23666 1.69339 -151.04680 281.92036
|
|
1190.0000 60 0 -150.54460 2.53616 1.71841 -150.66325 307.16646
|
|
1195.0000 60 0 -149.95145 2.29484 1.76350 -149.97234 345.09578
|
|
1200.0000 60 0 -150.39667 2.32615 1.73347 -150.43256 319.82940
|
|
1205.0000 60 0 -150.39361 2.20447 1.73406 -150.42339 313.44855
|
|
1210.0000 60 0 -150.23371 2.62011 1.73741 -150.37215 314.54805
|
|
1215.0000 60 0 -150.51059 2.38420 1.73942 -150.34139 317.31680
|
|
1220.0000 60 0 -150.55728 2.47093 1.72403 -150.57721 306.63267
|
|
1225.0000 60 0 -150.45739 2.32001 1.73780 -150.36619 321.06956
|
|
1230.0000 60 0 -150.96202 2.22882 1.72762 -150.52224 314.63893
|
|
1235.0000 60 0 -151.04886 2.04673 1.69661 -150.99747 283.17037
|
|
1240.0000 60 0 -150.52344 2.64817 1.71877 -150.65774 307.06193
|
|
1245.0000 60 0 -150.34614 2.82806 1.72590 -150.54860 312.72360
|
|
1250.0000 60 0 -150.87669 2.19560 1.69965 -150.95083 283.33854
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.51830 -2.78853 0.20266
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1255.0000 61 0 -151.01953 3.21407 1.87931 -150.82817 312.48688
|
|
1260.0000 61 0 -152.59978 2.33751 1.81259 -151.86211 370.02694
|
|
1265.0000 61 0 -153.17060 2.09580 1.71606 -153.35795 284.80322
|
|
1270.0000 61 0 -153.09097 2.44203 1.72660 -153.19457 293.87445
|
|
1275.0000 61 0 -153.01433 2.59284 1.73553 -153.05620 310.14293
|
|
1280.0000 61 0 -153.35960 2.29680 1.73270 -153.10006 321.32524
|
|
1285.0000 61 0 -153.61926 2.25327 1.70701 -153.49811 299.06434
|
|
1290.0000 61 0 -153.67273 2.31886 1.68511 -153.83757 278.57902
|
|
1295.0000 61 0 -153.89419 2.08915 1.69044 -153.75496 278.87363
|
|
1300.0000 61 0 -154.29974 1.79833 1.68116 -153.89865 273.21982
|
|
1305.0000 61 0 -153.94536 1.89323 1.67203 -154.04028 264.37286
|
|
1310.0000 61 0 -154.35649 1.70929 1.67037 -154.06601 261.13785
|
|
1315.0000 61 0 -153.87244 2.07340 1.67088 -154.05809 261.57126
|
|
1320.0000 61 0 -153.39334 2.36940 1.70946 -153.46013 298.82298
|
|
1325.0000 61 0 -153.82714 2.06927 1.69682 -153.65601 286.43525
|
|
1330.0000 61 0 -154.00909 1.92703 1.68767 -153.79792 275.53366
|
|
1335.0000 61 0 -153.69134 2.31015 1.67146 -154.04905 266.58197
|
|
1340.0000 61 0 -153.19638 2.66792 1.70704 -153.49762 300.03025
|
|
1345.0000 61 0 -153.83462 2.28515 1.70226 -153.57173 289.79162
|
|
1350.0000 61 0 -153.37879 2.13004 1.70430 -153.54010 294.12536
|
|
1355.0000 61 0 -153.29516 2.45105 1.72241 -153.25959 311.69739
|
|
1360.0000 61 0 -152.60540 2.83303 1.73250 -153.10321 320.91564
|
|
1365.0000 61 0 -153.08164 2.00771 1.73593 -153.05008 324.67428
|
|
1370.0000 61 0 -153.67930 2.05355 1.71214 -153.41864 301.48235
|
|
1375.0000 61 0 -153.42534 2.53286 1.70807 -153.48169 297.86108
|
|
1380.0000 61 0 -153.63020 2.34453 1.70629 -153.50936 294.70821
|
|
1385.0000 61 0 -153.70916 2.16991 1.69859 -153.62865 290.03082
|
|
1390.0000 61 0 -153.38039 2.86079 1.71956 -153.30370 308.73498
|
|
1395.0000 61 0 -153.53719 2.36148 1.70423 -153.54119 295.36182
|
|
1400.0000 61 0 -153.64924 2.27255 1.69653 -153.66048 284.60294
|
|
1405.0000 61 0 -153.40160 2.21745 1.70122 -153.58789 291.32892
|
|
1410.0000 61 0 -153.11439 2.82720 1.73399 -153.08005 319.76466
|
|
1415.0000 61 0 -152.80097 2.62456 1.73692 -153.03474 326.42983
|
|
1420.0000 61 0 -153.23854 2.40394 1.73549 -153.05688 322.56743
|
|
1425.0000 61 0 -153.37433 2.46716 1.72490 -153.22096 311.33218
|
|
1430.0000 61 0 -153.53169 1.91394 1.69235 -153.72527 282.81391
|
|
1435.0000 61 0 -152.52432 3.21927 1.73745 -153.02648 323.36972
|
|
1440.0000 61 0 -153.51525 2.09211 1.73666 -153.03868 323.54410
|
|
1445.0000 61 0 -153.69186 2.33300 1.69103 -153.74575 280.83005
|
|
1450.0000 61 0 -153.57134 2.39711 1.69412 -153.69782 287.07814
|
|
1455.0000 61 0 -153.46184 2.12845 1.70475 -153.53324 293.94444
|
|
1460.0000 61 0 -153.05634 2.45299 1.70393 -153.54583 294.91241
|
|
1465.0000 61 0 -153.39884 2.46588 1.74157 -152.96263 330.97645
|
|
1470.0000 61 0 -153.54261 2.17213 1.71392 -153.39105 300.94749
|
|
1475.0000 61 0 -153.58996 2.52106 1.71731 -153.33852 307.80456
|
|
1480.0000 61 0 -153.27326 2.60959 1.70526 -153.52533 295.06097
|
|
1485.0000 61 0 -153.16909 2.46720 1.71542 -153.36776 304.20069
|
|
1490.0000 61 0 -152.65784 2.66198 1.74739 -152.87246 336.28818
|
|
1495.0000 61 0 -152.57027 2.58011 1.76463 -152.60524 350.71352
|
|
1500.0000 61 0 -153.51150 2.11823 1.72482 -153.22211 312.41802
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.11367 -1.24423 3.35245
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1505.0000 62 0 -152.96019 3.61707 1.89752 -153.17558 325.07273
|
|
1510.0000 62 0 -155.61645 2.61747 1.82186 -154.36066 371.55772
|
|
1515.0000 62 0 -155.24103 2.60623 1.73985 -155.64542 289.82797
|
|
1520.0000 62 0 -155.99777 2.19478 1.72775 -155.83497 290.31811
|
|
1525.0000 62 0 -155.47595 2.26125 1.73696 -155.69062 286.56243
|
|
1530.0000 62 0 -155.24426 2.95098 1.75604 -155.39175 306.40232
|
|
1535.0000 62 0 -155.22069 2.69398 1.75865 -155.35087 308.94505
|
|
1540.0000 62 0 -155.06794 2.65781 1.75479 -155.41142 307.08786
|
|
1545.0000 62 0 -154.56296 2.99280 1.78119 -154.99789 334.29746
|
|
1550.0000 62 0 -154.67396 2.75991 1.79443 -154.79049 350.59376
|
|
1555.0000 62 0 -155.08127 2.52771 1.77111 -155.15571 328.40708
|
|
1560.0000 62 0 -155.50334 2.49845 1.75107 -155.46964 311.70184
|
|
1565.0000 62 0 -155.48262 2.41900 1.74532 -155.55968 308.43478
|
|
1570.0000 62 0 -155.87547 2.48743 1.75218 -155.45230 312.54369
|
|
1575.0000 62 0 -156.01204 2.09978 1.73834 -155.66902 300.55254
|
|
1580.0000 62 0 -155.68470 2.42046 1.72602 -155.86211 290.29326
|
|
1585.0000 62 0 -155.52982 2.74425 1.74810 -155.51612 309.06454
|
|
1590.0000 62 0 -155.30719 2.56448 1.76140 -155.30776 321.86164
|
|
1595.0000 62 0 -155.61917 2.43528 1.75187 -155.45712 312.37215
|
|
1600.0000 62 0 -155.53858 2.21470 1.75245 -155.44804 318.21847
|
|
1605.0000 62 0 -155.40306 3.03901 1.75628 -155.38811 321.76391
|
|
1610.0000 62 0 -155.44302 2.66218 1.75043 -155.47969 313.38643
|
|
1615.0000 62 0 -155.87318 2.32147 1.71974 -155.96049 281.67468
|
|
1620.0000 62 0 -155.07881 2.67083 1.71744 -155.99647 275.19030
|
|
1625.0000 62 0 -155.74550 2.50103 1.76290 -155.28427 327.41860
|
|
1630.0000 62 0 -155.06085 2.57892 1.73655 -155.69705 296.52898
|
|
1635.0000 62 0 -155.45457 2.35215 1.74959 -155.49282 315.14406
|
|
1640.0000 62 0 -155.38128 2.19450 1.75512 -155.40623 318.72717
|
|
1645.0000 62 0 -155.30868 2.56748 1.76068 -155.31919 321.78339
|
|
1650.0000 62 0 -155.50613 2.57890 1.75592 -155.39371 317.47820
|
|
1655.0000 62 0 -155.65035 2.45890 1.73964 -155.64871 299.47043
|
|
1660.0000 62 0 -155.84542 2.37989 1.73542 -155.71486 289.80858
|
|
1665.0000 62 0 -156.17057 2.03691 1.71168 -156.08674 270.34102
|
|
1670.0000 62 0 -155.72875 2.62943 1.71555 -156.02606 279.03968
|
|
1675.0000 62 0 -155.57689 2.71363 1.74306 -155.59511 307.74512
|
|
1680.0000 62 0 -155.25388 2.13766 1.74710 -155.53185 306.91765
|
|
1685.0000 62 0 -156.60133 1.89272 1.70989 -156.11473 270.65754
|
|
1690.0000 62 0 -156.11563 1.83827 1.71237 -156.07586 274.72795
|
|
1695.0000 62 0 -154.98252 2.31284 1.76406 -155.26623 328.70476
|
|
1700.0000 62 0 -155.26386 2.54301 1.76474 -155.25558 322.30294
|
|
1705.0000 62 0 -155.77512 2.45511 1.76324 -155.27896 323.92777
|
|
1710.0000 62 0 -155.61774 2.42887 1.72322 -155.90599 282.00922
|
|
1715.0000 62 0 -155.11140 2.09256 1.75398 -155.42403 308.64895
|
|
1720.0000 62 0 -155.01579 2.60450 1.77537 -155.08900 327.59177
|
|
1725.0000 62 0 -155.74579 2.13017 1.76515 -155.24905 321.47516
|
|
1730.0000 62 0 -155.17523 2.30531 1.74278 -155.59947 304.99328
|
|
1735.0000 62 0 -155.58464 2.53592 1.75486 -155.41021 314.22237
|
|
1740.0000 62 0 -155.66334 2.00724 1.74602 -155.54879 306.38428
|
|
1745.0000 62 0 -155.46213 2.28305 1.74323 -155.59253 303.42248
|
|
1750.0000 62 0 -155.55236 2.54294 1.74862 -155.50807 307.65179
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.58803 -2.13319 0.92038
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1755.0000 63 0 -155.47828 3.75121 1.91450 -155.53786 315.32133
|
|
1760.0000 63 0 -156.94181 3.03314 1.87083 -156.22934 385.98805
|
|
1765.0000 63 0 -157.03988 3.20485 1.80969 -157.19729 344.99887
|
|
1770.0000 63 0 -157.91708 2.41037 1.78626 -157.56831 335.89674
|
|
1775.0000 63 0 -158.29877 2.78242 1.75365 -158.08471 309.77203
|
|
1780.0000 63 0 -157.94936 2.87453 1.73944 -158.30961 310.71560
|
|
1785.0000 63 0 -158.54518 2.44261 1.74772 -158.17845 316.39527
|
|
1790.0000 63 0 -158.32272 2.53460 1.71913 -158.63121 293.97849
|
|
1795.0000 63 0 -158.22028 2.33891 1.74335 -158.24765 315.62784
|
|
1800.0000 63 0 -158.64748 2.58136 1.73763 -158.33821 307.63028
|
|
1805.0000 63 0 -158.42718 2.66731 1.73293 -158.41270 302.55636
|
|
1810.0000 63 0 -158.76648 2.15065 1.71233 -158.73891 285.09923
|
|
1815.0000 63 0 -158.99887 2.31669 1.69749 -158.97380 272.49671
|
|
1820.0000 63 0 -158.73039 2.60981 1.69342 -159.03822 269.54845
|
|
1825.0000 63 0 -157.86902 2.06390 1.72367 -158.55935 298.89817
|
|
1830.0000 63 0 -158.48467 2.52599 1.74242 -158.26245 313.48382
|
|
1835.0000 63 0 -158.06015 2.79505 1.74160 -158.27544 312.99450
|
|
1840.0000 63 0 -158.04285 2.73752 1.73939 -158.31048 311.89643
|
|
1845.0000 63 0 -158.81225 1.95678 1.73334 -158.40619 302.73042
|
|
1850.0000 63 0 -157.48544 2.89683 1.74098 -158.28525 310.99722
|
|
1855.0000 63 0 -157.95678 2.45899 1.76828 -157.85308 330.48654
|
|
1860.0000 63 0 -158.04229 2.82158 1.74401 -158.23719 313.06779
|
|
1865.0000 63 0 -158.40785 2.28042 1.75241 -158.10432 322.06945
|
|
1870.0000 63 0 -158.51204 2.21129 1.72416 -158.55154 297.40732
|
|
1875.0000 63 0 -158.51088 2.15507 1.71575 -158.68464 289.53796
|
|
1880.0000 63 0 -157.39375 3.06442 1.74482 -158.22446 315.18836
|
|
1885.0000 63 0 -158.55899 2.22538 1.75029 -158.13778 316.52419
|
|
1890.0000 63 0 -157.83074 3.00062 1.75531 -158.05842 323.72350
|
|
1895.0000 63 0 -158.26215 2.49953 1.76796 -157.85802 331.76359
|
|
1900.0000 63 0 -157.62228 2.81392 1.75601 -158.04725 326.23359
|
|
1905.0000 63 0 -158.72855 2.29109 1.73982 -158.30355 318.00544
|
|
1910.0000 63 0 -158.29670 2.40970 1.73702 -158.34795 311.19202
|
|
1915.0000 63 0 -157.92561 2.76130 1.74839 -158.16799 318.84597
|
|
1920.0000 63 0 -157.71071 2.90181 1.75991 -157.98555 333.96497
|
|
1925.0000 63 0 -158.96140 1.83921 1.74721 -158.18666 316.87410
|
|
1930.0000 63 0 -158.93742 2.13851 1.69283 -159.04767 265.70364
|
|
1935.0000 63 0 -158.71401 2.41420 1.70845 -158.80024 280.05900
|
|
1940.0000 63 0 -158.86008 2.11826 1.70666 -158.82868 285.91948
|
|
1945.0000 63 0 -158.44153 2.50196 1.70958 -158.78233 284.72218
|
|
1950.0000 63 0 -157.39073 3.13430 1.76060 -157.97464 334.50834
|
|
1955.0000 63 0 -158.14961 2.43149 1.77661 -157.72112 347.35111
|
|
1960.0000 63 0 -158.34501 2.28345 1.74307 -158.25219 314.03230
|
|
1965.0000 63 0 -158.64157 2.45046 1.74136 -158.27915 311.50301
|
|
1970.0000 63 0 -157.91821 2.68347 1.73988 -158.30272 316.78981
|
|
1975.0000 63 0 -158.44557 2.63658 1.75762 -158.02186 325.49255
|
|
1980.0000 63 0 -158.32289 2.46452 1.73559 -158.37059 308.63354
|
|
1985.0000 63 0 -158.88348 2.06104 1.72054 -158.60882 292.43504
|
|
1990.0000 63 0 -158.46075 1.96980 1.72386 -158.55638 295.90267
|
|
1995.0000 63 0 -159.25914 1.96136 1.71049 -158.76792 284.49684
|
|
2000.0000 63 0 -158.74953 2.57029 1.69971 -158.93871 275.20578
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.24757 0.49043 2.35589
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2005.0000 64 0 -158.63700 3.56624 1.89052 -158.55174 308.14032
|
|
2010.0000 64 0 -160.01683 2.96331 1.82466 -159.60551 363.95646
|
|
2015.0000 64 0 -160.61945 2.20060 1.77320 -160.42873 323.58762
|
|
2020.0000 64 0 -160.79415 2.49384 1.75017 -160.79732 302.80117
|
|
2025.0000 64 0 -160.34760 2.57402 1.75504 -160.71934 306.68815
|
|
2030.0000 64 0 -160.64323 2.19613 1.76422 -160.57244 316.76451
|
|
2035.0000 64 0 -160.72565 2.66933 1.75069 -160.78889 310.24087
|
|
2040.0000 64 0 -160.41246 2.73929 1.76254 -160.59929 315.83259
|
|
2045.0000 64 0 -160.91442 2.66022 1.76908 -160.49469 326.11530
|
|
2050.0000 64 0 -160.96742 2.24936 1.74273 -160.91635 300.28570
|
|
2055.0000 64 0 -160.84838 2.92777 1.74313 -160.90994 302.30549
|
|
2060.0000 64 0 -161.45820 2.03452 1.72674 -161.17220 286.37662
|
|
2065.0000 64 0 -160.68276 2.62230 1.73747 -161.00045 294.10590
|
|
2070.0000 64 0 -160.60775 2.74473 1.75162 -160.77404 302.88278
|
|
2075.0000 64 0 -160.79200 2.32941 1.75140 -160.77766 309.07620
|
|
2080.0000 64 0 -161.05234 2.31963 1.74004 -160.95931 289.92097
|
|
2085.0000 64 0 -160.39377 2.25925 1.73635 -161.01847 289.23705
|
|
2090.0000 64 0 -160.46654 2.32292 1.77211 -160.44618 320.72948
|
|
2095.0000 64 0 -160.37934 2.68651 1.76869 -160.50104 319.99819
|
|
2100.0000 64 0 -159.73577 2.88222 1.79629 -160.05932 340.95105
|
|
2105.0000 64 0 -160.57655 2.51041 1.78550 -160.23194 333.87451
|
|
2110.0000 64 0 -160.52383 2.23745 1.74613 -160.86184 299.84550
|
|
2115.0000 64 0 -161.24498 2.44650 1.75018 -160.79713 297.77596
|
|
2120.0000 64 0 -161.20326 2.40695 1.72394 -161.21703 277.47637
|
|
2125.0000 64 0 -160.91316 2.72097 1.74033 -160.95467 294.59429
|
|
2130.0000 64 0 -161.56478 1.91540 1.72519 -161.19701 282.66640
|
|
2135.0000 64 0 -161.22171 2.07360 1.72595 -161.18475 280.30369
|
|
2140.0000 64 0 -161.21489 2.41783 1.73104 -161.10332 288.62192
|
|
2145.0000 64 0 -161.13154 2.38329 1.73445 -161.04877 284.47671
|
|
2150.0000 64 0 -161.54188 2.11853 1.71544 -161.35297 271.64183
|
|
2155.0000 64 0 -160.30720 2.74475 1.74811 -160.83027 308.49152
|
|
2160.0000 64 0 -161.50408 2.31510 1.73405 -161.05521 295.31058
|
|
2165.0000 64 0 -161.48621 2.28716 1.70796 -161.47268 271.96954
|
|
2170.0000 64 0 -161.14225 2.36585 1.72557 -161.19086 287.68447
|
|
2175.0000 64 0 -161.09372 2.30774 1.72709 -161.16652 285.20102
|
|
2180.0000 64 0 -161.15125 2.34132 1.73529 -161.03542 291.88818
|
|
2185.0000 64 0 -161.37150 2.58141 1.71660 -161.33440 271.63312
|
|
2190.0000 64 0 -161.03465 2.51576 1.73668 -161.01308 290.34831
|
|
2195.0000 64 0 -160.44564 2.58581 1.73777 -160.99565 296.16454
|
|
2200.0000 64 0 -160.83257 2.73816 1.74847 -160.82453 307.43386
|
|
2205.0000 64 0 -161.23454 2.18432 1.74256 -160.91902 299.76135
|
|
2210.0000 64 0 -160.26167 2.51992 1.73602 -161.02364 294.33034
|
|
2215.0000 64 0 -161.40681 2.20515 1.74427 -160.89176 304.00967
|
|
2220.0000 64 0 -160.93546 2.46511 1.72635 -161.17842 283.81073
|
|
2225.0000 64 0 -161.12364 2.24352 1.72350 -161.22406 279.95132
|
|
2230.0000 64 0 -161.43402 2.32473 1.71963 -161.28599 280.32170
|
|
2235.0000 64 0 -160.86601 2.40491 1.72763 -161.15786 287.93704
|
|
2240.0000 64 0 -160.52034 2.25234 1.75019 -160.79694 307.32259
|
|
2245.0000 64 0 -161.03616 2.47617 1.77339 -160.42573 328.69198
|
|
2250.0000 64 0 -160.45285 2.58782 1.76093 -160.62512 317.74092
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 22.0415422 [s].
|
|
main_MD> Deallocating global variables
|