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_15.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 = 15 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: 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> -7.5574487787505975E-003 -2.1258459893576762E-002 -0.32199150797413978 initial drift of cluster / NP1 for coalescence
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init> 0.55383101645802302 0.41058986782453066 0.25627385641782252 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) -0.85055 -1.52268 1.18712
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force_rgl> df(natom) -0.31808 0.39818 -0.72074
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preparo> THERMALIZATION PROCESS AT 324.02348757070803
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -34.561394062704210 0.68412703932393093 -35.245521102028142 3.8055562098406829E-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) 0.24287 -0.60306 -0.76234
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force_rgl> df(natom) -0.42751 -0.34038 -0.90765
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -34.5613498 -35.0848058 0.5234560 -34.5610279 1.5930 249.5260
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10.0000 -34.5613551 -35.1037193 0.5423641 -34.5609997 1.5930 247.8629
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15.0000 -34.5613307 -35.1020483 0.5407177 -34.5610092 1.5930 249.1628
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20.0000 -34.5610948 -35.0668016 0.5057068 -34.5610367 1.5930 247.7950
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25.0000 -34.5606135 -34.9847486 0.4241351 -34.5610271 1.5930 255.5844
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30.0000 -34.5608709 -35.0271460 0.4662751 -34.5610327 1.5930 254.2306
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35.0000 -34.5607673 -35.0163133 0.4555460 -34.5610301 1.5930 247.0815
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40.0000 -34.5603658 -34.9217174 0.3613516 -34.5609768 1.5930 243.0554
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45.0000 -34.5604103 -34.8574695 0.2970592 -34.5610390 1.5930 247.3459
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50.0000 -34.5609261 -35.1506440 0.5897179 -34.5610521 1.5930 246.0118
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55.0000 -35.4954142 -35.4954142 0.0000000 -35.4884628 1.4405 1.8173
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60.0000 -35.4954142 -35.4954142 0.0000000 -35.4954142 1.4394 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -35.495414216541960 6.8933693030421301E-012
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