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_19.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 = 19 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: 19 1900
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main_MD> Size of nv and nvoiz: 19 1900
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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 = 19
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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> 4.7220253616999899E-002 -5.4157865672690784E-002 -0.22691976735803365 initial drift of cluster / NP1 for coalescence
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init> 0.48273225842575790 0.42095690683234771 0.28106507869551711 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9115789716285898E-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) 0.61459 0.02389 1.54486
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force_rgl> df(natom) -0.26950 0.63137 0.79900
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preparo> THERMALIZATION PROCESS AT 319.85760308450904
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -44.298066181671373 0.98600175438288606 -45.284067936054257 3.8222483346908598E-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) 1.50890 -0.87169 1.39399
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force_rgl> df(natom) -2.37285 -0.29320 -0.23558
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -44.2979201 -44.9527874 0.6548673 -44.2981260 1.6505 333.3346
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10.0000 -44.2977166 -45.0798912 0.7821747 -44.2981968 1.6504 335.1047
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15.0000 -44.2984751 -45.1725661 0.8740910 -44.2980740 1.6505 337.8082
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20.0000 -44.2977916 -45.1361040 0.8383124 -44.2981377 1.6505 334.2508
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25.0000 -44.2986909 -45.2364792 0.9377882 -44.2981011 1.6505 335.2200
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30.0000 -44.2980033 -45.0329413 0.7349380 -44.2981276 1.6505 335.9304
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35.0000 -44.2982483 -45.2617772 0.9635288 -44.2980907 1.6505 336.3914
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40.0000 -44.2983574 -45.2743858 0.9760285 -44.2981111 1.6505 335.3278
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45.0000 -44.2981294 -45.1572287 0.8590992 -44.2981589 1.6505 337.3858
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50.0000 -44.2977006 -45.1455501 0.8478495 -44.2980705 1.6505 334.5991
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55.0000 -45.9428147 -45.9428147 0.0000000 -45.9261714 1.4218 3.8114
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60.0000 -45.9428147 -45.9428147 0.0000000 -45.9428147 1.4195 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -45.942814665934677 5.2046052289447146E-025
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