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_30.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 = 30 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: 30 3000
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main_MD> Size of nv and nvoiz: 30 3000
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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 = 30
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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> 4.9230739144486314E-003 -0.17052169624685737 -0.14880971728716047 initial drift of cluster / NP1 for coalescence
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init> 0.33514848706663269 0.36954856829248933 0.34522901806361689 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0286014022686937E-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) 1.82839 -1.89535 -0.80421
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force_rgl> df(natom) 0.34593 -2.17150 1.08378
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preparo> THERMALIZATION PROCESS AT 358.05570858352536
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -71.288477817111527 1.1702308029886994 -72.458708620100225 3.9888946145366579E-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) -1.66076 -1.20204 -1.01234
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force_rgl> df(natom) 0.33007 0.93405 -0.42159
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -71.2901137 -73.0268638 1.7367501 -71.2893048 1.7826 406.5689
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10.0000 -71.2901407 -72.9042866 1.6141458 -71.2893173 1.7826 413.7608
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15.0000 -71.2896533 -72.7931821 1.5035288 -71.2893499 1.7826 401.9964
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20.0000 -71.2898590 -72.7771129 1.4872539 -71.2893218 1.7826 413.7268
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25.0000 -71.2901780 -72.9989900 1.7088119 -71.2892837 1.7826 405.9601
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30.0000 -71.2889520 -72.6399726 1.3510206 -71.2892690 1.7826 395.2231
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35.0000 -71.2908240 -73.1968118 1.9059878 -71.2892864 1.7826 394.6830
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40.0000 -71.2903711 -72.8849754 1.5946043 -71.2892823 1.7826 398.2819
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45.0000 -71.2885988 -72.7288746 1.4402757 -71.2893830 1.7826 400.1628
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50.0000 -71.2887291 -72.5279370 1.2392079 -71.2893203 1.7826 397.1107
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55.0000 -74.5055549 -74.5055549 0.0000000 -74.4498932 1.4552 5.2250
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60.0000 -74.5055549 -74.5055549 0.0000000 -74.5055549 1.4495 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -74.505554874191233 1.8813641666326556E-015
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