69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_36.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 = 36 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: 36 3600
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main_MD> Size of nv and nvoiz: 36 3600
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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 = 36
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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> -2.6035363173193896E-002 -3.0704415140212247E-002 -2.5325625865888587E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32096612214263537 0.31765552876624842 0.29705698889395815 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6724470618419301E-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) -0.39870 -2.55035 -0.50850
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force_rgl> df(natom) 0.34674 -2.79923 -0.41864
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preparo> THERMALIZATION PROCESS AT 1173.8482355529748
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -76.317834193527489 4.9183369136379413 -81.236171107165433 6.0839781805432610E-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) -2.13036 -2.72978 0.50811
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force_rgl> df(natom) 1.12982 0.72015 -1.00375
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -76.3148926 -82.0599976 5.7451050 -76.3179112 2.7408 1136.2843
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10.0000 -76.3179793 -81.8482714 5.5302921 -76.3178512 2.7408 1139.4443
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15.0000 -76.3188427 -81.7003375 5.3814948 -76.3179730 2.7408 1164.9989
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20.0000 -76.3213408 -82.0004107 5.6790699 -76.3183131 2.7408 1185.2926
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25.0000 -76.3195793 -82.3763243 6.0567450 -76.3180856 2.7408 1174.7196
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30.0000 -76.3192461 -82.2582347 5.9389886 -76.3179584 2.7408 1173.6991
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35.0000 -76.3228471 -82.8527856 6.5299384 -76.3185236 2.7407 1182.7310
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40.0000 -76.3168397 -81.1399605 4.8231208 -76.3180653 2.7408 1141.7454
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45.0000 -76.3128636 -80.8439670 4.5311035 -76.3178822 2.7408 1115.1843
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50.0000 -76.3189556 -82.7503287 6.4313731 -76.3183415 2.7408 1195.5378
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55.0000 -89.9459349 -89.9462315 0.0002966 -89.4349565 1.5377 20.5778
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60.0000 -89.9493304 -89.9493307 0.0000003 -89.9489381 1.4906 0.0118
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65.0000 -89.9493377 -89.9493378 0.0000000 -89.9493360 1.4905 0.0000
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70.0000 -89.9493379 -89.9493379 0.0000000 -89.9493379 1.4905 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -89.949337915820678 6.1777088900337987E-008
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