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_55.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 = 55 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: 55 5500
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main_MD> Size of nv and nvoiz: 55 5500
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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 = 55
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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> 2.3317128476643682E-002 -0.11175967530629936 -0.10831892605322947 initial drift of cluster / NP1 for coalescence
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init> 0.37129816737594412 0.35681608458227732 0.33797269700575039 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8719722439997878E-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) -2.33694 -1.12918 -1.20194
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force_rgl> df(natom) 1.41484 -1.32698 0.52619
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preparo> THERMALIZATION PROCESS AT 304.40339679802412
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -137.49208185824168 2.1457340436671162 -139.63781590190879 3.6817261905663961E-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) 0.54868 0.55154 -0.19106
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force_rgl> df(natom) 0.24896 0.23881 0.91950
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -137.4923027 -139.6912911 2.1989884 -137.4926186 1.7118 333.8596
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10.0000 -137.4921617 -139.8789681 2.3868064 -137.4925193 1.7118 332.4400
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15.0000 -137.4923218 -139.7862613 2.2939396 -137.4926400 1.7118 333.7631
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20.0000 -137.4916965 -139.7795763 2.2878798 -137.4926350 1.7118 332.9013
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25.0000 -137.4938647 -140.0743138 2.5804491 -137.4926832 1.7118 334.1048
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30.0000 -137.4931841 -139.8942408 2.4010567 -137.4926355 1.7118 334.4855
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35.0000 -137.4923247 -139.6251317 2.1328069 -137.4926468 1.7118 334.0350
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40.0000 -137.4932767 -140.1315605 2.6382839 -137.4926810 1.7118 334.1918
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45.0000 -137.4917580 -139.8170291 2.3252712 -137.4926999 1.7118 333.3892
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50.0000 -137.4939987 -140.0815966 2.5875978 -137.4925818 1.7118 332.2947
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55.0000 -142.3655715 -142.3655715 0.0000000 -142.3142079 1.3785 3.4382
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60.0000 -142.3655715 -142.3655715 0.0000000 -142.3655715 1.3749 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -142.36557149336758 1.5134462155684623E-025
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