67 lines
4.4 KiB
Plaintext
67 lines
4.4 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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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 fromtoQuench_87.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 = 87 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: 87 8700
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main_MD> Size of nv and nvoiz: 87 8700
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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 = 87
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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> 9.8403104448687453E-002 -4.8793592097571614E-002 -0.13502755593238297 initial drift of cluster / NP1 for coalescence
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init> 0.33546954725269157 0.35291501888896903 0.32952706456621927 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9325694876414013E-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) -0.45888 -0.00436 -0.36670
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force_rgl> df(natom) -0.21273 -2.18692 0.34223
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preparo> THERMALIZATION PROCESS AT 323.59693629717992
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -221.34015421585258 3.8462381805522021 -225.18639239640478 3.7881510497620753E-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 quenching
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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) -0.27065 0.30048 0.33551
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force_rgl> df(natom) -3.32456 -1.26126 -2.48449
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -221.3400947 -224.8177887 3.4776940 -221.3397028 1.7984 317.5607
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10.0000 -221.3385303 -224.7336764 3.3951461 -221.3396534 1.7984 317.5665
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15.0000 -221.3388850 -224.7293885 3.3905034 -221.3397296 1.7984 317.4279
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20.0000 -221.3401829 -225.2825277 3.9423448 -221.3397283 1.7984 316.8556
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25.0000 -221.3404987 -224.9258855 3.5853868 -221.3396547 1.7984 315.8028
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30.0000 -221.3395503 -224.8079797 3.4684294 -221.3396506 1.7984 316.4234
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35.0000 -221.3398616 -224.8702386 3.5303771 -221.3397092 1.7984 317.5100
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40.0000 -221.3403534 -225.0466065 3.7062531 -221.3397953 1.7984 317.4206
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45.0000 -221.3398301 -224.9181840 3.5783539 -221.3397232 1.7984 317.3782
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50.0000 -221.3397742 -225.3188291 3.9790549 -221.3396866 1.7984 317.8007
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55.0000 -228.7130204 -228.7130204 0.0000000 -228.6380497 1.4267 3.1774
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60.0000 -228.7130204 -228.7130204 0.0000000 -228.7130204 1.4229 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -228.71302043562898 1.6831984006294659E-015
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