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_46.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 = 46 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: 46 4600
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main_MD> Size of nv and nvoiz: 46 4600
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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 = 46
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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> -2.9267553880917528E-002 -2.2925179248165350E-002 -1.5898506665771257E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30828158695641272 0.31232850819844438 0.30171482167679370 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9562828838042127E-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) -0.59225 0.80118 0.87387
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force_rgl> df(natom) 0.41035 2.16056 1.98827
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preparo> THERMALIZATION PROCESS AT 332.50275798230439
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -114.20480740077107 1.8234273756501909 -116.02823477642127 3.6308826119910202E-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) -0.67292 0.37834 -0.72644
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force_rgl> df(natom) 1.02012 -0.39905 0.73414
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -114.2060018 -115.9722582 1.7662564 -114.2050422 1.6743 278.4465
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10.0000 -114.2038605 -115.6986669 1.4948064 -114.2050620 1.6743 277.9055
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15.0000 -114.2050190 -116.0470106 1.8419916 -114.2050620 1.6743 278.5298
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20.0000 -114.2068199 -116.0398090 1.8329891 -114.2050829 1.6743 278.6923
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25.0000 -114.2053209 -115.9769434 1.7716225 -114.2051209 1.6743 278.7865
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30.0000 -114.2050641 -115.7649982 1.5599341 -114.2050650 1.6743 277.4893
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35.0000 -114.2062962 -116.0086649 1.8023687 -114.2050655 1.6743 278.8107
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40.0000 -114.2053578 -115.9887937 1.7834359 -114.2051100 1.6743 279.4633
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45.0000 -114.2044377 -115.7791188 1.5746811 -114.2050906 1.6743 279.9872
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50.0000 -114.2051254 -115.8353015 1.6301761 -114.2050280 1.6743 278.4513
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55.0000 -117.5763742 -117.5763742 0.0000000 -117.5385828 1.4146 2.9676
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60.0000 -117.5763742 -117.5763742 0.0000000 -117.5763742 1.4117 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -117.57637418789771 2.2803426642608917E-024
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