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> -9.8162173807164327E-003 -0.10945285968195338 -0.22744381368928626 initial drift of cluster / NP1 for coalescence
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init> 0.41981057082387363 0.38309834368349210 0.24971577235208409 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9797122564575152E-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) 0.19238 0.70428 -0.26427
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force_rgl> df(natom) -0.99266 0.33961 -0.85710
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preparo> THERMALIZATION PROCESS AT 341.37452084379703
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -44.316844499467301 1.1696608333645373 -45.486505332831840 3.8243419392903100E-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) -0.19089 -0.50776 0.01624
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force_rgl> df(natom) -1.84892 -0.54744 -0.81288
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -44.3160901 -45.2095772 0.8934871 -44.3164765 1.6479 406.0699
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10.0000 -44.3160783 -45.1653047 0.8492264 -44.3164767 1.6479 406.5415
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15.0000 -44.3161289 -45.1605159 0.8443869 -44.3164920 1.6479 406.6150
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20.0000 -44.3165235 -45.3260288 1.0095053 -44.3164902 1.6479 406.5659
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25.0000 -44.3163060 -45.1414015 0.8250955 -44.3164830 1.6479 408.2930
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30.0000 -44.3165480 -45.3313658 1.0148178 -44.3164759 1.6479 405.5478
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35.0000 -44.3166606 -45.3734984 1.0568378 -44.3164514 1.6479 406.8582
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40.0000 -44.3164497 -45.3462303 1.0297806 -44.3164761 1.6479 407.7607
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45.0000 -44.3164716 -45.2789637 0.9624921 -44.3164491 1.6479 407.3288
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50.0000 -44.3163562 -45.2422249 0.9258687 -44.3164384 1.6479 404.8102
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55.0000 -45.9428147 -45.9428147 0.0000000 -45.9268895 1.4217 3.4069
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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 1.5741969110575637E-024
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