476 lines
44 KiB
Plaintext
476 lines
44 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: 400
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main_MD> Size of nv and nvoiz: 21 2100
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main_MD> Size of nv and nvoiz: 21 2100
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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 = 21
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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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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.17552 -0.00529 1.26726
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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755.0000 17 0 -36.60263 0.87840 2.06058 -36.52649 384.74137
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760.0000 17 0 -38.14243 1.13421 1.92290 -37.43675 669.68723
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765.0000 17 0 -38.97633 0.84888 1.74097 -38.63960 465.44319
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770.0000 17 0 -39.27997 0.57572 1.64324 -39.28572 337.87968
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775.0000 17 0 -39.43585 0.69481 1.64775 -39.25590 335.03125
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780.0000 17 0 -39.32633 0.84811 1.63271 -39.35539 312.10137
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785.0000 17 0 -39.20322 0.52340 1.65242 -39.22501 338.42165
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790.0000 17 0 -39.28415 0.52325 1.62997 -39.37346 312.98900
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795.0000 17 0 -39.54998 0.58845 1.63377 -39.34833 319.24942
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800.0000 17 0 -39.45227 0.53700 1.61216 -39.49125 285.06886
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805.0000 17 0 -39.71991 0.47886 1.60098 -39.56511 265.12562
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810.0000 17 0 -39.24122 0.68515 1.62088 -39.43359 297.37774
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815.0000 17 0 -39.32515 0.89235 1.64577 -39.26901 306.84341
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820.0000 17 0 -39.40770 0.79084 1.62914 -39.37898 294.96302
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825.0000 17 0 -39.37701 0.57599 1.62469 -39.40839 304.04710
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830.0000 17 0 -39.39341 0.73733 1.62532 -39.40420 309.49860
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835.0000 17 0 -39.37586 0.74572 1.62144 -39.42984 298.58288
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840.0000 17 0 -39.23964 0.65660 1.62229 -39.42428 296.09490
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845.0000 17 0 -39.07423 0.85544 1.63694 -39.32736 331.86879
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850.0000 17 0 -39.30712 0.68686 1.64931 -39.24564 326.93412
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855.0000 17 0 -39.22501 0.66804 1.66681 -39.12990 362.36321
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860.0000 17 0 -39.20132 0.83836 1.66329 -39.15321 348.73576
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865.0000 17 0 -39.12969 0.76972 1.65226 -39.22613 351.71719
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870.0000 17 0 -39.20325 0.74373 1.65218 -39.22666 332.44886
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875.0000 17 0 -39.39490 0.72713 1.66195 -39.16201 352.47806
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880.0000 17 0 -39.60914 0.49388 1.61764 -39.45497 292.09442
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885.0000 17 0 -39.61298 0.50080 1.61205 -39.49196 285.34308
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890.0000 17 0 -39.54072 0.64059 1.58373 -39.67921 227.79591
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895.0000 17 0 -39.54988 0.54263 1.61542 -39.46968 291.81420
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900.0000 17 0 -39.30455 0.66090 1.62646 -39.39669 304.71688
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905.0000 17 0 -39.16537 0.73388 1.65688 -39.19558 362.71449
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910.0000 17 0 -39.35467 0.65213 1.65857 -39.18441 349.10017
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915.0000 17 0 -39.43651 0.48687 1.61876 -39.44756 284.56473
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920.0000 17 0 -39.25809 0.81323 1.63443 -39.34400 302.33122
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925.0000 17 0 -39.40785 0.60887 1.61483 -39.47354 287.47154
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930.0000 17 0 -39.39680 0.30628 1.61874 -39.44772 285.85020
|
|
935.0000 17 0 -39.29013 0.82944 1.65350 -39.21787 362.82955
|
|
940.0000 17 0 -39.56861 0.66065 1.62232 -39.42404 299.66475
|
|
945.0000 17 0 -39.56382 0.56852 1.61831 -39.45054 296.15806
|
|
950.0000 17 0 -39.18691 0.62612 1.62151 -39.42939 297.66822
|
|
955.0000 17 0 -39.58169 0.54107 1.61718 -39.45804 285.47756
|
|
960.0000 17 0 -39.40135 0.56461 1.60643 -39.52909 283.43390
|
|
965.0000 17 0 -39.53737 0.54904 1.61824 -39.45103 280.60698
|
|
970.0000 17 0 -39.45655 0.52356 1.61004 -39.50524 258.13621
|
|
975.0000 17 0 -39.35632 0.55814 1.65010 -39.24040 326.61547
|
|
980.0000 17 0 -39.04346 0.67753 1.66561 -39.13786 376.87673
|
|
985.0000 17 0 -39.00350 0.76442 1.68619 -39.00176 388.66503
|
|
990.0000 17 0 -38.91257 0.82409 1.66908 -39.11488 351.99987
|
|
995.0000 17 0 -39.10278 0.74862 1.68834 -38.98755 391.68363
|
|
1000.0000 17 0 -39.62083 0.42148 1.66226 -39.15996 352.04898
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.57471 0.76321 -0.30050
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1005.0000 18 0 -39.18171 1.83081 2.00081 -39.35786 372.98020
|
|
1010.0000 18 0 -40.33337 1.14471 1.93732 -39.79393 701.46852
|
|
1015.0000 18 0 -41.01512 0.98372 1.81212 -40.65385 510.36288
|
|
1020.0000 18 0 -41.61432 0.81511 1.69577 -41.45298 373.62072
|
|
1025.0000 18 0 -41.68432 0.69299 1.64741 -41.78510 298.89357
|
|
1030.0000 18 0 -42.08294 0.64333 1.64307 -41.81493 312.68710
|
|
1035.0000 18 0 -41.78893 0.76531 1.62651 -41.92870 276.17253
|
|
1040.0000 18 0 -41.60281 1.00461 1.66073 -41.69361 323.05952
|
|
1045.0000 18 0 -41.27543 0.90535 1.69184 -41.47999 362.71157
|
|
1050.0000 18 0 -41.84094 0.36903 1.66421 -41.66971 325.43765
|
|
1055.0000 18 0 -41.95285 0.68590 1.65915 -41.70448 315.59950
|
|
1060.0000 18 0 -41.51642 0.87901 1.65394 -41.74029 338.04752
|
|
1065.0000 18 0 -41.84911 0.54826 1.65901 -41.70547 351.85344
|
|
1070.0000 18 0 -41.82185 0.65543 1.62483 -41.94021 279.77121
|
|
1075.0000 18 0 -41.77949 0.61630 1.64653 -41.79118 314.99703
|
|
1080.0000 18 0 -41.54446 1.03950 1.66261 -41.68075 306.56417
|
|
1085.0000 18 0 -41.88350 0.47859 1.66868 -41.63901 350.37755
|
|
1090.0000 18 0 -41.95593 0.51514 1.62969 -41.90685 272.31787
|
|
1095.0000 18 0 -41.68463 0.69393 1.64350 -41.81194 282.63185
|
|
1100.0000 18 0 -41.57873 0.65187 1.67540 -41.59287 314.07303
|
|
1105.0000 18 0 -41.45022 0.58341 1.69922 -41.42925 369.00965
|
|
1110.0000 18 0 -41.46864 0.69239 1.68839 -41.50364 356.26626
|
|
1115.0000 18 0 -41.76590 0.83058 1.65565 -41.72850 337.06413
|
|
1120.0000 18 0 -41.74970 0.72318 1.63743 -41.85366 300.27594
|
|
1125.0000 18 0 -41.89692 0.77559 1.63127 -41.89598 299.74973
|
|
1130.0000 18 0 -41.84571 0.61099 1.63912 -41.84206 308.14194
|
|
1135.0000 18 0 -41.95442 0.52446 1.62759 -41.92126 305.85295
|
|
1140.0000 18 0 -41.77137 0.69266 1.62445 -41.94284 285.60052
|
|
1145.0000 18 0 -41.77421 0.72781 1.64358 -41.81142 321.83589
|
|
1150.0000 18 0 -41.88927 0.72121 1.63621 -41.86207 308.53835
|
|
1155.0000 18 0 -41.92726 0.69211 1.62128 -41.96461 266.69073
|
|
1160.0000 18 0 -41.84742 0.71616 1.64153 -41.82551 309.94723
|
|
1165.0000 18 0 -42.02075 0.51023 1.61760 -41.98985 272.07731
|
|
1170.0000 18 0 -41.79672 0.74836 1.63654 -41.85975 291.37112
|
|
1175.0000 18 0 -42.04785 0.54999 1.66884 -41.63793 333.54245
|
|
1180.0000 18 0 -41.86736 0.77614 1.61809 -41.98653 271.19841
|
|
1185.0000 18 0 -42.15358 0.47330 1.59974 -42.11251 242.84233
|
|
1190.0000 18 0 -42.02512 0.64170 1.61873 -41.98209 271.78600
|
|
1195.0000 18 0 -41.89535 0.48734 1.62512 -41.93820 300.25458
|
|
1200.0000 18 0 -41.90494 0.71269 1.63388 -41.87804 326.10765
|
|
1205.0000 18 0 -41.95918 0.58220 1.60909 -42.04832 259.02147
|
|
1210.0000 18 0 -41.80957 0.65361 1.62724 -41.92367 298.43614
|
|
1215.0000 18 0 -41.85507 0.70108 1.62225 -41.95790 280.83172
|
|
1220.0000 18 0 -41.68224 0.82221 1.63231 -41.88882 303.09628
|
|
1225.0000 18 0 -41.75658 0.65857 1.63923 -41.84128 313.18882
|
|
1230.0000 18 0 -41.86724 0.82037 1.63133 -41.89557 300.14528
|
|
1235.0000 18 0 -41.67755 0.94966 1.66528 -41.66240 343.22475
|
|
1240.0000 18 0 -41.83220 0.70858 1.66161 -41.68762 340.79869
|
|
1245.0000 18 0 -41.75159 0.76216 1.64204 -41.82200 305.43490
|
|
1250.0000 18 0 -41.90209 0.57123 1.64318 -41.81420 305.78737
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.63650 -0.29868 0.04564
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1255.0000 19 0 -41.84162 1.02552 2.00344 -41.78475 306.66042
|
|
1260.0000 19 0 -43.16384 1.58337 1.88356 -42.63834 576.29455
|
|
1265.0000 19 0 -43.66314 1.13329 1.77425 -43.41665 461.24483
|
|
1270.0000 19 0 -44.35897 0.74862 1.68662 -44.04064 334.45368
|
|
1275.0000 19 0 -44.20510 0.73468 1.65981 -44.23152 301.26166
|
|
1280.0000 19 0 -44.15408 0.56610 1.65791 -44.24507 283.26072
|
|
1285.0000 19 0 -44.11433 0.67837 1.68577 -44.04670 319.75413
|
|
1290.0000 19 0 -43.92949 0.88462 1.67307 -44.13710 308.11016
|
|
1295.0000 19 0 -44.30552 0.57940 1.64608 -44.32933 258.92705
|
|
1300.0000 19 0 -44.08008 0.71580 1.66401 -44.20161 300.00048
|
|
1305.0000 19 0 -44.31667 0.66362 1.65146 -44.29101 268.40232
|
|
1310.0000 19 0 -44.08624 0.67808 1.66170 -44.21810 274.03059
|
|
1315.0000 19 0 -43.70197 0.72064 1.70621 -43.90118 349.14334
|
|
1320.0000 19 0 -43.89480 0.96574 1.71429 -43.84362 372.19179
|
|
1325.0000 19 0 -44.21431 0.56057 1.67874 -44.09679 316.84261
|
|
1330.0000 19 0 -44.15141 0.75548 1.65878 -44.23889 291.35563
|
|
1335.0000 19 0 -43.97121 0.86455 1.68741 -44.03501 333.39105
|
|
1340.0000 19 0 -44.19596 0.48565 1.66688 -44.18117 285.14381
|
|
1345.0000 19 0 -44.18739 0.59931 1.66413 -44.20075 285.73703
|
|
1350.0000 19 0 -44.06031 0.91476 1.68081 -44.08200 320.56325
|
|
1355.0000 19 0 -44.12950 0.56753 1.66454 -44.19789 295.11418
|
|
1360.0000 19 0 -44.28569 0.67289 1.66642 -44.18446 295.75652
|
|
1365.0000 19 0 -44.12856 0.60125 1.67138 -44.14917 308.52145
|
|
1370.0000 19 0 -43.99143 0.70546 1.68648 -44.04163 329.65576
|
|
1375.0000 19 0 -44.28253 0.74642 1.68370 -44.06144 310.35412
|
|
1380.0000 19 0 -43.98031 0.83386 1.66490 -44.19532 306.72824
|
|
1385.0000 19 0 -44.34064 0.58595 1.66502 -44.19447 301.79206
|
|
1390.0000 19 0 -44.32901 0.55965 1.65954 -44.23348 306.10183
|
|
1395.0000 19 0 -44.37344 0.65970 1.64011 -44.37181 283.53486
|
|
1400.0000 19 0 -44.19394 0.84756 1.66127 -44.22113 302.68256
|
|
1405.0000 19 0 -44.01293 1.09742 1.67878 -44.09650 329.59477
|
|
1410.0000 19 0 -44.28396 0.63555 1.66195 -44.21627 304.24146
|
|
1415.0000 19 0 -44.22814 0.83163 1.65166 -44.28958 311.22874
|
|
1420.0000 19 0 -44.52598 0.66819 1.64711 -44.32201 298.16119
|
|
1425.0000 19 0 -44.37861 0.77652 1.64060 -44.36833 290.33561
|
|
1430.0000 19 0 -44.54615 0.49849 1.63046 -44.44049 274.32622
|
|
1435.0000 19 0 -44.43566 0.63111 1.63103 -44.43645 269.63768
|
|
1440.0000 19 0 -43.82789 0.77474 1.66824 -44.17154 338.02069
|
|
1445.0000 19 0 -44.27380 0.60456 1.68705 -44.03759 359.79002
|
|
1450.0000 19 0 -44.01379 0.76915 1.67457 -44.12646 331.39221
|
|
1455.0000 19 0 -44.23707 0.92247 1.66392 -44.20226 323.59130
|
|
1460.0000 19 0 -43.59619 1.06131 1.69005 -44.01622 357.65924
|
|
1465.0000 19 0 -43.96771 0.78685 1.71923 -43.80843 397.74404
|
|
1470.0000 19 0 -43.91641 0.77925 1.69211 -44.00152 342.71311
|
|
1475.0000 19 0 -44.37624 0.59824 1.66042 -44.22719 304.80943
|
|
1480.0000 19 0 -44.44640 0.64247 1.63293 -44.42292 256.78766
|
|
1485.0000 19 0 -44.36300 0.57957 1.65787 -44.24535 312.35825
|
|
1490.0000 19 0 -44.24726 0.64719 1.65185 -44.28823 288.17096
|
|
1495.0000 19 0 -43.86240 1.00580 1.66239 -44.21321 305.88477
|
|
1500.0000 19 0 -43.86702 0.84078 1.73329 -43.70835 416.72491
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.08269 -3.83772 1.18693
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1505.0000 20 0 -44.11992 1.52250 2.05079 -43.88967 396.46140
|
|
1510.0000 20 0 -45.26480 1.28664 1.91457 -44.89332 613.37033
|
|
1515.0000 20 0 -46.32065 0.48238 1.80529 -45.69852 452.14445
|
|
1520.0000 20 0 -46.57062 0.73042 1.70693 -46.42323 354.25106
|
|
1525.0000 20 0 -46.49147 0.88538 1.68653 -46.57357 364.20485
|
|
1530.0000 20 0 -46.85584 0.60433 1.67142 -46.68491 335.59527
|
|
1535.0000 20 0 -46.67647 0.77712 1.65580 -46.79998 342.00175
|
|
1540.0000 20 0 -46.76011 0.74876 1.64683 -46.86607 317.54675
|
|
1545.0000 20 0 -47.03114 0.63221 1.64807 -46.85694 320.46162
|
|
1550.0000 20 0 -46.85567 0.79286 1.63103 -46.98244 283.10572
|
|
1555.0000 20 0 -46.94730 0.71281 1.65447 -46.80973 319.51123
|
|
1560.0000 20 0 -46.70567 0.83931 1.65501 -46.80580 339.69805
|
|
1565.0000 20 0 -46.72382 0.77784 1.65115 -46.83419 323.92184
|
|
1570.0000 20 0 -46.37328 1.13914 1.68545 -46.58151 386.06310
|
|
1575.0000 20 0 -46.68695 0.89032 1.68208 -46.60636 384.23913
|
|
1580.0000 20 0 -46.64030 0.86917 1.66633 -46.72240 345.96458
|
|
1585.0000 20 0 -46.71275 0.85401 1.67347 -46.66976 362.64346
|
|
1590.0000 20 0 -46.66308 0.68136 1.65995 -46.76940 345.01819
|
|
1595.0000 20 0 -46.75236 0.89325 1.66849 -46.70645 344.86813
|
|
1600.0000 20 0 -46.95111 0.71589 1.62760 -47.00774 284.97209
|
|
1605.0000 20 0 -47.00090 0.73689 1.62933 -46.99496 292.98121
|
|
1610.0000 20 0 -46.95531 0.69346 1.63122 -46.98105 288.66540
|
|
1615.0000 20 0 -46.80478 0.53150 1.65287 -46.82158 316.16014
|
|
1620.0000 20 0 -46.80785 0.75679 1.65503 -46.80562 315.17912
|
|
1625.0000 20 0 -46.75725 0.94369 1.65675 -46.79297 328.56251
|
|
1630.0000 20 0 -46.90973 0.77122 1.65591 -46.79914 334.09521
|
|
1635.0000 20 0 -46.96932 0.65900 1.63462 -46.95601 303.84661
|
|
1640.0000 20 0 -47.20439 0.77450 1.60743 -47.15635 258.67156
|
|
1645.0000 20 0 -46.93580 0.64490 1.62327 -47.03964 276.92873
|
|
1650.0000 20 0 -46.95587 0.78908 1.66385 -46.74067 336.19663
|
|
1655.0000 20 0 -47.25847 0.49432 1.62423 -47.03257 292.92128
|
|
1660.0000 20 0 -46.72317 0.75423 1.62735 -47.00959 300.68173
|
|
1665.0000 20 0 -46.87715 0.74421 1.65079 -46.83689 325.28404
|
|
1670.0000 20 0 -47.09383 0.56319 1.62803 -47.00460 311.76160
|
|
1675.0000 20 0 -47.05656 0.78290 1.61925 -47.06924 282.10242
|
|
1680.0000 20 0 -47.21419 0.59635 1.60734 -47.15701 254.04802
|
|
1685.0000 20 0 -46.91507 1.14143 1.64456 -46.88275 316.67527
|
|
1690.0000 20 0 -46.69884 0.93114 1.66882 -46.70403 339.60604
|
|
1695.0000 20 0 -46.82391 0.65253 1.66182 -46.75559 333.03681
|
|
1700.0000 20 0 -46.89853 0.85699 1.64994 -46.84317 317.37567
|
|
1705.0000 20 0 -46.65322 0.99297 1.66474 -46.73407 336.32875
|
|
1710.0000 20 0 -46.66832 0.96303 1.68057 -46.61747 364.60145
|
|
1715.0000 20 0 -46.85210 0.73897 1.66986 -46.69638 346.31925
|
|
1720.0000 20 0 -47.14457 0.64243 1.63430 -46.95838 286.54494
|
|
1725.0000 20 0 -46.87474 0.79191 1.60158 -47.19945 244.89011
|
|
1730.0000 20 0 -46.65854 0.90963 1.64927 -46.84811 310.78073
|
|
1735.0000 20 0 -46.82589 0.95441 1.64771 -46.85959 310.29297
|
|
1740.0000 20 0 -46.87757 0.77913 1.64897 -46.85032 302.79225
|
|
1745.0000 20 0 -47.15840 0.47409 1.63605 -46.94547 290.96509
|
|
1750.0000 20 0 -47.18332 0.55336 1.60932 -47.14241 249.31642
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.84087 -0.76657 0.22277
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1755.0000 21 0 -46.78179 1.21912 1.96050 -47.02734 274.09969
|
|
1760.0000 21 0 -48.26201 0.91148 1.88830 -47.57691 547.75250
|
|
1765.0000 21 0 -48.71429 1.07679 1.74928 -48.63507 374.78069
|
|
1770.0000 21 0 -49.05491 0.71444 1.73398 -48.75153 365.83855
|
|
1775.0000 21 0 -49.04680 0.97447 1.67931 -49.16767 324.45509
|
|
1780.0000 21 0 -49.54583 0.56304 1.66865 -49.24882 331.87599
|
|
1785.0000 21 0 -49.64544 0.70285 1.61683 -49.64322 253.60961
|
|
1790.0000 21 0 -49.75980 0.72466 1.60521 -49.73171 243.73351
|
|
1795.0000 21 0 -49.52719 0.79896 1.61272 -49.67454 257.74272
|
|
1800.0000 21 0 -49.44929 0.81267 1.63908 -49.47386 298.77338
|
|
1805.0000 21 0 -49.48456 0.71297 1.64089 -49.46011 290.92651
|
|
1810.0000 21 0 -49.65941 0.68710 1.62662 -49.56873 269.36994
|
|
1815.0000 21 0 -49.64580 0.67841 1.61209 -49.67933 259.23432
|
|
1820.0000 21 0 -49.45680 0.85060 1.62576 -49.57530 275.08140
|
|
1825.0000 21 0 -49.49016 0.69102 1.64178 -49.45336 290.13572
|
|
1830.0000 21 0 -49.33115 0.60998 1.66788 -49.25464 327.83528
|
|
1835.0000 21 0 -49.43115 0.78551 1.64298 -49.44421 299.32191
|
|
1840.0000 21 0 -49.45256 0.92044 1.63891 -49.47517 292.05827
|
|
1845.0000 21 0 -49.64860 0.76072 1.62514 -49.57995 276.00801
|
|
1850.0000 21 0 -49.16594 0.86785 1.63646 -49.49384 274.94564
|
|
1855.0000 21 0 -49.07239 0.80692 1.69504 -49.04796 351.98514
|
|
1860.0000 21 0 -49.21776 0.87626 1.69449 -49.05208 368.96008
|
|
1865.0000 21 0 -49.14252 0.94622 1.67503 -49.20022 339.90306
|
|
1870.0000 21 0 -49.65700 0.70746 1.65171 -49.37773 307.36188
|
|
1875.0000 21 0 -49.49510 0.72448 1.64964 -49.39351 307.87121
|
|
1880.0000 21 0 -49.29789 0.95331 1.64753 -49.40958 302.74748
|
|
1885.0000 21 0 -49.11871 0.86245 1.67655 -49.18865 345.19210
|
|
1890.0000 21 0 -49.21977 0.90987 1.69631 -49.03824 372.63860
|
|
1895.0000 21 0 -49.30652 0.79777 1.67499 -49.20057 331.09140
|
|
1900.0000 21 0 -49.40261 0.75263 1.65804 -49.32959 311.04216
|
|
1905.0000 21 0 -49.35045 0.68916 1.65192 -49.37611 305.05918
|
|
1910.0000 21 0 -49.30121 0.91872 1.64704 -49.41327 307.98872
|
|
1915.0000 21 0 -49.37158 0.70422 1.62878 -49.55226 278.72688
|
|
1920.0000 21 0 -49.27791 0.79311 1.65798 -49.33000 317.38282
|
|
1925.0000 21 0 -49.07952 1.20506 1.67126 -49.22896 341.13335
|
|
1930.0000 21 0 -49.50738 0.97431 1.65392 -49.36095 321.69973
|
|
1935.0000 21 0 -49.50241 0.70412 1.63254 -49.52364 279.12046
|
|
1940.0000 21 0 -49.48922 0.61663 1.63590 -49.49809 288.03850
|
|
1945.0000 21 0 -49.31047 0.74829 1.65280 -49.36943 309.83157
|
|
1950.0000 21 0 -49.24683 1.06825 1.67494 -49.20089 347.92478
|
|
1955.0000 21 0 -49.57293 0.83166 1.65786 -49.33095 317.31325
|
|
1960.0000 21 0 -49.43614 0.91248 1.62893 -49.55111 283.98240
|
|
1965.0000 21 0 -49.32462 0.72721 1.64292 -49.44463 295.03215
|
|
1970.0000 21 0 -49.46362 0.81825 1.62501 -49.58097 267.92419
|
|
1975.0000 21 0 -49.04635 1.00161 1.66540 -49.27353 333.29451
|
|
1980.0000 21 0 -49.50324 0.78787 1.64770 -49.40827 300.92583
|
|
1985.0000 21 0 -49.31296 0.79391 1.66306 -49.29134 315.11799
|
|
1990.0000 21 0 -49.32455 0.87559 1.64980 -49.39227 288.45978
|
|
1995.0000 21 0 -49.35822 0.78693 1.67101 -49.23086 339.82159
|
|
2000.0000 21 0 -49.72164 0.70579 1.63069 -49.53770 275.42134
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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 14.0829039 [s].
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main_MD> Deallocating global variables
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