158 lines
13 KiB
Plaintext
158 lines
13 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: 100
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main_MD> Size of nv and nvoiz: 15 1500
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main_MD> Size of nv and nvoiz: 15 1500
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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 = 15
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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> 0.14160910866603216 7.2760212100439828E-002 -0.27572795104222192 initial drift of cluster / NP1 for coalescence
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init> 0.47210193855839289 0.40714409844045824 0.27800810784800767 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 303.60637567937596
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -30.045371942864332 0.36223467075618809 -30.407606613620519 3.6774386012987847E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for growth
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.11280 1.82887 1.34160
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 14 0 -29.76244 0.63209 1.95904 -29.92034 260.79820
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10.0000 14 0 -30.38561 1.66873 1.93891 -30.03728 790.99705
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15.0000 14 0 -30.81995 1.06976 1.83257 -30.65501 674.64161
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20.0000 14 0 -31.67198 0.64820 1.71867 -31.31662 485.67855
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25.0000 14 0 -31.60802 0.90030 1.67801 -31.55281 420.44216
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30.0000 14 0 -31.48149 0.75394 1.69032 -31.48132 446.44643
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35.0000 14 0 -31.74470 0.62337 1.67207 -31.58730 432.40981
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40.0000 14 0 -32.03701 0.45228 1.63190 -31.82065 352.47197
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45.0000 14 0 -31.89534 0.54092 1.60710 -31.96467 305.39923
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50.0000 14 0 -31.88771 0.49592 1.61440 -31.92229 306.33079
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55.0000 14 0 -31.77315 0.60853 1.62283 -31.87332 303.77947
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60.0000 14 0 -31.92068 0.62388 1.64908 -31.72087 388.43090
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65.0000 14 0 -31.93494 0.53258 1.60262 -31.99070 281.34415
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70.0000 14 0 -31.66153 0.59473 1.64072 -31.76940 350.46787
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75.0000 14 0 -31.87025 0.62416 1.63067 -31.82778 345.21697
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80.0000 14 0 -31.88070 0.52753 1.62437 -31.86439 330.98399
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85.0000 14 0 -31.88266 0.57014 1.63795 -31.78553 363.99771
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90.0000 14 0 -31.80300 0.59297 1.65061 -31.71197 379.61890
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95.0000 14 0 -31.94669 0.44940 1.61914 -31.89479 296.08123
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100.0000 14 0 -31.84667 0.48468 1.65182 -31.70491 349.23376
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105.0000 14 0 -31.99042 0.40093 1.62409 -31.86600 315.27031
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110.0000 14 0 -32.02844 0.46983 1.62990 -31.83225 344.97029
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115.0000 14 0 -31.95627 0.44021 1.61170 -31.93799 302.12896
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120.0000 14 0 -32.17036 0.32465 1.60593 -31.97151 285.11639
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125.0000 14 0 -31.66839 0.66820 1.61782 -31.90246 308.55652
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130.0000 14 0 -31.87186 0.55125 1.61619 -31.91189 332.24095
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135.0000 14 0 -31.79746 0.47124 1.63084 -31.82682 360.47270
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140.0000 14 0 -31.86467 0.43490 1.61529 -31.91711 323.49690
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145.0000 14 0 -31.83350 0.59393 1.61698 -31.90729 328.75195
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150.0000 14 0 -31.74269 0.59599 1.65911 -31.66259 372.18746
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155.0000 14 0 -31.92293 0.57262 1.62954 -31.83436 332.77190
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160.0000 14 0 -31.95114 0.54001 1.62677 -31.85046 313.95480
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165.0000 14 0 -31.77348 0.52251 1.63511 -31.80201 341.95260
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170.0000 14 0 -31.86184 0.51655 1.61734 -31.90523 301.04244
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175.0000 14 0 -31.50822 0.73630 1.66227 -31.64424 380.38366
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180.0000 14 0 -31.73781 0.63665 1.67520 -31.56914 406.51789
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185.0000 14 0 -31.75768 0.48996 1.62809 -31.84277 297.66524
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190.0000 14 0 -32.04824 0.56332 1.60997 -31.94801 292.64955
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195.0000 14 0 -32.04722 0.34424 1.60856 -31.95624 306.68541
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200.0000 14 0 -31.97032 0.37456 1.61055 -31.94465 300.21419
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205.0000 14 0 -31.96472 0.42436 1.60679 -31.96649 291.69632
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210.0000 14 0 -31.82436 0.61987 1.62387 -31.86728 332.56353
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215.0000 14 0 -32.05123 0.57424 1.61299 -31.93051 318.24273
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220.0000 14 0 -31.78037 0.47093 1.64480 -31.74570 347.92966
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225.0000 14 0 -31.59786 0.78088 1.65926 -31.66173 394.60792
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230.0000 14 0 -31.93692 0.67845 1.64039 -31.77132 373.48809
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235.0000 14 0 -31.72095 0.51208 1.63093 -31.82629 354.12213
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240.0000 14 0 -31.65597 0.75592 1.65102 -31.70956 401.86415
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245.0000 14 0 -31.88964 0.63251 1.61866 -31.89755 328.67394
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250.0000 14 0 -31.85626 0.57653 1.60699 -31.96533 299.80053
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.54859 1.21603 -3.50461
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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255.0000 15 0 -31.95408 1.18606 2.07134 -31.65170 461.73595
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260.0000 15 0 -33.63034 0.92944 1.82956 -33.12226 619.18507
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265.0000 15 0 -34.31388 0.69943 1.68378 -34.00891 406.05154
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270.0000 15 0 -34.42262 0.57516 1.62636 -34.35813 329.41942
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275.0000 15 0 -34.42858 0.51702 1.61882 -34.40404 321.03241
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280.0000 15 0 -34.46376 0.44678 1.60580 -34.48319 300.89236
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285.0000 15 0 -34.44294 0.59768 1.60759 -34.47234 306.01134
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290.0000 15 0 -34.42565 0.52958 1.61059 -34.45405 311.91309
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295.0000 15 0 -34.35815 0.75863 1.61203 -34.44533 305.57611
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300.0000 15 0 -34.15082 0.76160 1.63897 -34.28143 362.99586
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305.0000 15 0 -34.11237 0.77971 1.66332 -34.13336 394.89425
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310.0000 15 0 -34.26222 0.76909 1.64725 -34.23112 379.81918
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315.0000 15 0 -34.41713 0.45576 1.62647 -34.35748 336.30971
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320.0000 15 0 -33.94171 0.94648 1.65602 -34.17777 375.79468
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325.0000 15 0 -34.07188 0.87049 1.66567 -34.11908 396.06562
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330.0000 15 0 -34.40903 0.62653 1.65502 -34.18385 389.46105
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335.0000 15 0 -34.43226 0.64008 1.61262 -34.44174 328.34130
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340.0000 15 0 -34.64488 0.40657 1.60706 -34.47557 301.73120
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345.0000 15 0 -34.19133 0.58685 1.62391 -34.37304 333.79348
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350.0000 15 0 -34.44287 0.57768 1.62060 -34.39317 327.02880
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355.0000 15 0 -34.41209 0.62748 1.62390 -34.37312 335.96188
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360.0000 15 0 -34.41410 0.72279 1.61608 -34.42065 320.15625
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365.0000 15 0 -34.32686 0.44169 1.64189 -34.26371 373.79015
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370.0000 15 0 -34.56633 0.51891 1.63424 -34.31022 357.90071
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375.0000 15 0 -34.74266 0.41660 1.57203 -34.68859 251.09761
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380.0000 15 0 -34.20955 0.61682 1.60041 -34.51599 303.50234
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385.0000 15 0 -34.37428 0.58217 1.64569 -34.24057 367.91496
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390.0000 15 0 -34.33527 0.67465 1.65318 -34.19502 367.38886
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395.0000 15 0 -34.31200 0.67430 1.60477 -34.48949 298.16387
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400.0000 15 0 -34.51892 0.61042 1.60738 -34.47359 297.69869
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405.0000 15 0 -34.31285 0.60405 1.61186 -34.44635 324.69836
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410.0000 15 0 -34.08009 0.67538 1.65721 -34.17052 388.50702
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415.0000 15 0 -34.41949 0.65098 1.62864 -34.34431 358.15085
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420.0000 15 0 -34.12244 0.87795 1.63058 -34.33246 350.72254
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425.0000 15 0 -34.49922 0.59549 1.62903 -34.34190 331.16261
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430.0000 15 0 -34.83976 0.41512 1.59523 -34.54751 290.03064
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435.0000 15 0 -34.83222 0.36170 1.55318 -34.80327 222.12883
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440.0000 15 0 -34.66398 0.57926 1.55646 -34.78331 224.58805
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445.0000 15 0 -34.56118 0.34769 1.57908 -34.64574 251.12308
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450.0000 15 0 -34.24422 0.42431 1.62365 -34.37462 316.79503
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455.0000 15 0 -34.39474 0.59907 1.63633 -34.29750 335.96651
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460.0000 15 0 -34.37909 0.64970 1.61856 -34.40560 322.77593
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465.0000 15 0 -34.20653 0.74140 1.63523 -34.30422 350.31657
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470.0000 15 0 -34.26743 0.62256 1.65431 -34.18816 364.18572
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475.0000 15 0 -34.25796 0.49907 1.64247 -34.26015 343.48295
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480.0000 15 0 -34.44577 0.54086 1.63460 -34.30801 334.52363
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485.0000 15 0 -34.62739 0.61607 1.60212 -34.50558 284.47600
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490.0000 15 0 -34.47289 0.63636 1.59575 -34.54430 276.44153
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495.0000 15 0 -34.50980 0.58476 1.59609 -34.54224 272.54450
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500.0000 15 0 -34.34956 0.60483 1.59453 -34.55173 285.19706
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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 2.5535815 [s].
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main_MD> Deallocating global variables
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