105 lines
8.1 KiB
Plaintext
105 lines
8.1 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: 50
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main_MD> Size of nv and nvoiz: 14 1400
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main_MD> Size of nv and nvoiz: 14 1400
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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 = 14
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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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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 2.9424865 [s].
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main_MD> Deallocating global variables
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