211 lines
18 KiB
Plaintext
211 lines
18 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 = 13 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: 150
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main_MD> Size of nv and nvoiz: 16 1600
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main_MD> Size of nv and nvoiz: 16 1600
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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 = 16
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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> -0.15573804095531932 -0.11861029172022122 0.10413394119712759 initial drift of cluster / NP1 for coalescence
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init> 0.42589538935758614 0.30869054305391036 0.22814913859333877 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 4.66620 2.88387
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preparo> THERMALIZATION PROCESS AT 298.54805860445117
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -29.627418638483363 0.59586851451890310 -30.223287153002264 3.8449282204692918E-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) 2.58077 1.83739 0.43721
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 14 0 -29.26772 0.76274 2.04671 -29.41108 436.10843
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10.0000 14 0 -30.54237 1.10690 1.98461 -29.77183 825.52705
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15.0000 14 0 -31.54205 0.65283 1.74518 -31.16262 532.58573
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20.0000 14 0 -32.02268 0.47884 1.63139 -31.82360 331.55346
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25.0000 14 0 -31.59366 0.77721 1.62907 -31.83708 329.64649
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30.0000 14 0 -31.91555 0.55904 1.62412 -31.86584 344.36807
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35.0000 14 0 -32.01377 0.53627 1.62726 -31.84762 357.61519
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40.0000 14 0 -32.12366 0.35361 1.58612 -32.08659 278.70497
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45.0000 14 0 -31.79811 0.58437 1.60410 -31.98211 307.03623
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50.0000 14 0 -32.01608 0.31409 1.63147 -31.82314 355.81011
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55.0000 14 0 -32.04524 0.54219 1.59476 -32.03639 294.09821
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60.0000 14 0 -32.08015 0.36049 1.59753 -32.02027 265.17395
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65.0000 14 0 -31.73792 0.49017 1.61725 -31.90572 292.31453
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70.0000 14 0 -31.88414 0.65542 1.64482 -31.74561 347.06306
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75.0000 14 0 -32.09646 0.42341 1.59671 -32.02506 265.85725
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80.0000 14 0 -31.92317 0.39571 1.62021 -31.88857 301.24651
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85.0000 14 0 -31.90165 0.44466 1.60399 -31.98279 274.11823
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90.0000 14 0 -31.58709 0.68779 1.66843 -31.60843 395.26246
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95.0000 14 0 -31.58038 0.59841 1.66214 -31.64501 381.89933
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100.0000 14 0 -31.72824 0.57291 1.66305 -31.63970 384.53546
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105.0000 14 0 -31.99695 0.40545 1.60791 -31.96001 311.26973
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110.0000 14 0 -31.96779 0.39910 1.60976 -31.94925 316.04381
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115.0000 14 0 -31.84482 0.72213 1.60509 -31.97637 316.19050
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120.0000 14 0 -31.96705 0.56674 1.63709 -31.79052 353.37595
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125.0000 14 0 -31.97233 0.58247 1.59751 -32.02042 304.79128
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130.0000 14 0 -32.17823 0.37796 1.58986 -32.06486 293.05254
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135.0000 14 0 -31.95084 0.53831 1.59114 -32.05739 275.24832
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140.0000 14 0 -31.73282 0.49114 1.66528 -31.62676 398.52638
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145.0000 14 0 -31.55159 0.52864 1.65770 -31.67078 372.15907
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150.0000 14 0 -32.02656 0.36437 1.62935 -31.83543 328.75904
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155.0000 14 0 -31.92585 0.51465 1.60960 -31.95018 299.46135
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160.0000 14 0 -31.63028 0.64833 1.63189 -31.82071 324.58625
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165.0000 14 0 -31.88277 0.68387 1.64876 -31.72270 369.43380
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170.0000 14 0 -31.97698 0.57942 1.62269 -31.87412 326.74376
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175.0000 14 0 -31.71140 0.66445 1.62527 -31.85915 341.05989
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180.0000 14 0 -31.75857 0.62010 1.64578 -31.74001 366.03910
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185.0000 14 0 -31.59492 0.65964 1.68744 -31.49804 421.80877
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190.0000 14 0 -31.94361 0.48110 1.64621 -31.73752 381.77930
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195.0000 14 0 -31.73123 0.66606 1.63683 -31.79199 374.33115
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200.0000 14 0 -32.07892 0.64562 1.61729 -31.90549 349.07903
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205.0000 14 0 -32.08968 0.51842 1.58093 -32.11672 256.55591
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210.0000 14 0 -31.99949 0.52263 1.57652 -32.14230 248.86101
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215.0000 14 0 -32.04537 0.38080 1.60356 -31.98527 279.54923
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220.0000 14 0 -31.72949 0.52573 1.61462 -31.92104 299.89266
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225.0000 14 0 -31.88880 0.45356 1.63237 -31.81793 323.37326
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230.0000 14 0 -31.72781 0.70767 1.62697 -31.84929 312.81240
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235.0000 14 0 -32.02292 0.41094 1.62394 -31.86691 332.23476
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240.0000 14 0 -31.58252 0.70899 1.62723 -31.84774 312.77873
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245.0000 14 0 -31.76692 0.68283 1.62086 -31.88477 327.02063
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250.0000 14 0 -31.47538 0.87533 1.65083 -31.71070 376.42054
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.67573 0.82735 -3.45084
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 15 0 -31.71096 0.72440 2.10097 -31.47148 435.88026
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260.0000 15 0 -33.23558 1.19304 1.94638 -32.41171 690.32948
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265.0000 15 0 -33.72009 0.78756 1.79061 -33.35914 585.76450
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270.0000 15 0 -34.06578 0.67241 1.70023 -33.90888 431.06262
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275.0000 15 0 -34.18462 0.74914 1.66235 -34.13923 391.19024
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280.0000 15 0 -34.33213 0.80789 1.63851 -34.28423 341.81334
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285.0000 15 0 -34.43344 0.51992 1.61459 -34.42976 303.81798
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290.0000 15 0 -34.33429 0.57578 1.62661 -34.35661 339.43557
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295.0000 15 0 -34.54294 0.55480 1.62225 -34.38315 315.11610
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300.0000 15 0 -34.64424 0.38017 1.59086 -34.57406 258.62844
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305.0000 15 0 -34.58787 0.41901 1.58364 -34.61797 248.29959
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310.0000 15 0 -34.05425 0.72531 1.64357 -34.25346 362.78555
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315.0000 15 0 -34.40091 0.77149 1.65577 -34.17926 380.66625
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320.0000 15 0 -34.13055 0.65491 1.64467 -34.24676 369.48338
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325.0000 15 0 -34.24394 0.77228 1.65968 -34.15548 376.60555
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330.0000 15 0 -34.12480 0.52946 1.66745 -34.10820 390.02219
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335.0000 15 0 -34.12379 0.72889 1.68559 -33.99789 414.59813
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340.0000 15 0 -34.14635 0.64706 1.66952 -34.09567 405.90095
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345.0000 15 0 -34.18603 0.63991 1.65207 -34.20179 383.43085
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350.0000 15 0 -34.54396 0.44551 1.61414 -34.43245 314.12617
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355.0000 15 0 -34.45694 0.60795 1.60287 -34.50099 289.41411
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360.0000 15 0 -34.46552 0.44407 1.60766 -34.47191 304.07423
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365.0000 15 0 -34.01239 0.82473 1.62500 -34.36644 329.17039
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370.0000 15 0 -34.60091 0.46737 1.65597 -34.17806 401.02030
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375.0000 15 0 -34.61943 0.44632 1.57584 -34.66541 260.22890
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380.0000 15 0 -34.25803 0.69612 1.61080 -34.45281 301.44668
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385.0000 15 0 -34.20189 0.65366 1.65448 -34.18709 362.77165
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390.0000 15 0 -34.18694 0.67170 1.63950 -34.27821 358.72085
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395.0000 15 0 -34.24392 0.84684 1.64193 -34.26345 347.16416
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400.0000 15 0 -34.44018 0.62175 1.62604 -34.36008 324.03491
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405.0000 15 0 -34.32172 0.71783 1.61852 -34.40581 306.37981
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410.0000 15 0 -34.64138 0.42742 1.62312 -34.37785 313.45199
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415.0000 15 0 -34.34289 0.61768 1.58820 -34.59025 262.49013
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420.0000 15 0 -34.14395 0.79956 1.62671 -34.35599 316.93901
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425.0000 15 0 -34.30291 0.49138 1.64044 -34.27254 343.03159
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430.0000 15 0 -34.46344 0.39788 1.63279 -34.31906 340.95763
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435.0000 15 0 -34.54322 0.53477 1.61964 -34.39901 323.33744
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440.0000 15 0 -34.47579 0.67352 1.60938 -34.46145 311.12244
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445.0000 15 0 -34.47241 0.64376 1.60581 -34.48314 305.79733
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450.0000 15 0 -34.34838 0.82409 1.64240 -34.26058 359.75149
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455.0000 15 0 -34.23021 0.78152 1.61679 -34.41637 320.06265
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460.0000 15 0 -34.70724 0.39448 1.60883 -34.46480 296.31848
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465.0000 15 0 -34.53134 0.45949 1.58188 -34.62871 267.07512
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470.0000 15 0 -34.51755 0.56397 1.60189 -34.50699 286.03432
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475.0000 15 0 -34.43657 0.69889 1.60855 -34.46650 298.05577
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480.0000 15 0 -34.19167 0.82372 1.61094 -34.45191 299.60672
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485.0000 15 0 -34.34386 0.46073 1.62929 -34.34035 335.56944
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490.0000 15 0 -34.22415 0.70376 1.63333 -34.31578 349.08552
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495.0000 15 0 -34.40132 0.61239 1.60097 -34.51259 282.90858
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500.0000 15 0 -34.36315 0.54248 1.64131 -34.26724 366.61226
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.92467 0.96374 -2.16463
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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505.0000 16 0 -34.16721 0.82773 2.03610 -34.27156 351.85369
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510.0000 16 0 -35.66741 1.20319 1.96326 -34.73409 762.13332
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515.0000 16 0 -36.08862 0.90373 1.75991 -36.02525 503.42787
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520.0000 16 0 -36.29587 0.97819 1.70837 -36.35252 450.00931
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525.0000 16 0 -36.64821 0.44388 1.68168 -36.52203 405.34059
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530.0000 16 0 -36.87042 0.57864 1.64173 -36.77569 326.48784
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535.0000 16 0 -36.86216 0.65814 1.63710 -36.80504 327.12636
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540.0000 16 0 -36.73381 0.61537 1.63241 -36.83481 314.63269
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545.0000 16 0 -36.64950 0.49497 1.64803 -36.73567 342.34528
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550.0000 16 0 -36.92542 0.57003 1.64625 -36.74694 338.34644
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555.0000 16 0 -37.00701 0.49957 1.60351 -37.01837 287.68306
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560.0000 16 0 -36.76414 0.63550 1.62319 -36.89341 314.72675
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565.0000 16 0 -36.96128 0.61332 1.63291 -36.83168 337.25993
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570.0000 16 0 -36.83813 0.62875 1.62632 -36.87354 321.22171
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575.0000 16 0 -36.60351 0.91408 1.64415 -36.76031 351.59425
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580.0000 16 0 -36.78325 0.46044 1.64030 -36.78477 329.89865
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585.0000 16 0 -36.90644 0.61919 1.64048 -36.78360 333.27948
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590.0000 16 0 -36.96169 0.65760 1.62478 -36.88326 329.58729
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595.0000 16 0 -36.88515 0.66800 1.62304 -36.89431 316.87962
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600.0000 16 0 -36.93146 0.59981 1.60477 -37.01038 273.54794
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605.0000 16 0 -36.81996 0.60820 1.60858 -36.98617 292.69172
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610.0000 16 0 -36.75676 0.57631 1.63536 -36.81613 325.54853
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615.0000 16 0 -37.04025 0.51033 1.62248 -36.89788 306.60245
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620.0000 16 0 -36.92634 0.63841 1.60897 -36.98367 286.93739
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625.0000 16 0 -36.74853 0.77428 1.64796 -36.73612 338.28020
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630.0000 16 0 -36.66160 0.60065 1.66783 -36.60997 403.14972
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635.0000 16 0 -36.70698 0.83342 1.67060 -36.59234 386.96279
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640.0000 16 0 -36.70770 0.70866 1.65206 -36.71006 357.15093
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645.0000 16 0 -36.97433 0.60817 1.63529 -36.81653 338.34023
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650.0000 16 0 -36.71274 0.73877 1.62121 -36.90596 313.49857
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655.0000 16 0 -36.65036 0.58141 1.64344 -36.76478 331.49716
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660.0000 16 0 -36.90822 0.57592 1.64315 -36.76665 347.73458
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665.0000 16 0 -36.68304 0.70308 1.63891 -36.79357 329.23304
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670.0000 16 0 -36.87898 0.63955 1.64070 -36.78221 334.32695
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675.0000 16 0 -36.55598 0.96849 1.63809 -36.79877 341.70897
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680.0000 16 0 -36.95775 0.65744 1.63876 -36.79453 347.44043
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685.0000 16 0 -36.98197 0.64076 1.58304 -37.14831 245.20019
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690.0000 16 0 -36.93762 0.64247 1.58556 -37.13234 259.06262
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695.0000 16 0 -36.69521 0.57139 1.62361 -36.89072 315.07397
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700.0000 16 0 -36.82185 0.59649 1.65836 -36.67005 358.84631
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705.0000 16 0 -36.92652 0.50621 1.62323 -36.89315 309.70595
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710.0000 16 0 -37.04235 0.41950 1.59444 -37.07597 275.48961
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715.0000 16 0 -36.93162 0.68196 1.59471 -37.07423 270.82937
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720.0000 16 0 -36.83626 0.56767 1.62307 -36.89418 313.27807
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725.0000 16 0 -37.05524 0.53303 1.62770 -36.86475 311.95078
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730.0000 16 0 -37.06389 0.50762 1.59521 -37.07102 267.79959
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735.0000 16 0 -37.02159 0.59953 1.60114 -37.03339 283.67288
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740.0000 16 0 -36.90352 0.56709 1.60300 -37.02162 273.10491
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745.0000 16 0 -36.77174 0.73980 1.61869 -36.92196 309.58129
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750.0000 16 0 -36.67107 0.79507 1.64196 -36.77421 329.30400
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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 3.7426027 [s].
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main_MD> Deallocating global variables
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