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_47.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 = 47 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: 47 4700
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main_MD> Size of nv and nvoiz: 47 4700
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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 = 47
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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> -3.3266987676156039E-002 -8.3417873271816566E-003 -7.7732469707746743E-003 initial drift of cluster / NP1 for coalescence
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init> 0.30245819590660716 0.31546628550633338 0.29833227026091030 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8658042791461023E-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) -2.20150 1.41385 0.77073
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force_rgl> df(natom) -2.17643 2.15808 0.03785
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preparo> THERMALIZATION PROCESS AT 301.32485235532801
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -116.28606993102773 1.9739302474604972 -118.26000017848823 3.7196602513167251E-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) -0.41342 -1.47550 -1.04026
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force_rgl> df(natom) -0.02228 -0.28441 -1.45075
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -116.2856533 -118.1050532 1.8193999 -116.2860846 1.7172 300.2584
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10.0000 -116.2862379 -118.3459433 2.0597054 -116.2861061 1.7172 308.4661
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15.0000 -116.2864568 -118.2144207 1.9279639 -116.2860327 1.7172 308.8636
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20.0000 -116.2863280 -118.0579663 1.7716383 -116.2860657 1.7172 307.3903
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25.0000 -116.2857598 -118.2049756 1.9192158 -116.2861899 1.7172 309.3219
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30.0000 -116.2858603 -118.1452113 1.8593510 -116.2861610 1.7172 309.8478
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35.0000 -116.2863934 -118.2035680 1.9171747 -116.2861135 1.7172 309.7422
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40.0000 -116.2870477 -118.3148497 2.0278019 -116.2861418 1.7172 302.7113
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45.0000 -116.2865016 -118.1613069 1.8748053 -116.2860258 1.7172 302.3491
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50.0000 -116.2858592 -118.1366336 1.8507744 -116.2860433 1.7172 298.4358
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55.0000 -120.0332861 -120.0332863 0.0000002 -119.9839521 1.4332 3.2241
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60.0000 -120.0332873 -120.0332873 0.0000000 -120.0332872 1.4295 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -120.03328733685196 5.8810066751802012E-010
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