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_37.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 = 37 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: 37 3700
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main_MD> Size of nv and nvoiz: 37 3700
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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 = 37
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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> 0.16005742253045294 -3.7852959199840774E-002 -0.21511994593134445 initial drift of cluster / NP1 for coalescence
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init> 0.38477300622646970 0.32375079717497263 0.24312377749125044 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) 0.77620 0.50651 -1.93720
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force_rgl> df(natom) -0.33231 0.65865 1.83270
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preparo> THERMALIZATION PROCESS AT 307.36751778409308
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -89.947845612769513 1.3912623284829428 -91.339107941252450 3.8003924768309337E-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) 0.73091 0.20253 0.85453
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force_rgl> df(natom) 0.27645 0.20499 0.80234
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -89.9489239 -91.3092930 1.3603691 -89.9487075 1.7293 335.7587
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10.0000 -89.9487139 -91.5880083 1.6392944 -89.9488192 1.7293 337.1329
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15.0000 -89.9491982 -91.6123012 1.6631030 -89.9487726 1.7293 338.8856
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20.0000 -89.9483361 -91.6085417 1.6602056 -89.9488286 1.7293 339.2777
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25.0000 -89.9496282 -91.7952895 1.8456613 -89.9486761 1.7293 328.4792
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30.0000 -89.9489508 -91.5412633 1.5923126 -89.9486963 1.7293 332.4509
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35.0000 -89.9486404 -91.6483746 1.6997342 -89.9488151 1.7293 341.4473
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40.0000 -89.9486003 -91.6684021 1.7198018 -89.9487895 1.7293 336.2703
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45.0000 -89.9475411 -91.3780569 1.4305158 -89.9487316 1.7293 337.3844
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50.0000 -89.9484151 -91.7008234 1.7524083 -89.9487987 1.7293 335.9953
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55.0000 -93.2705773 -93.2705773 0.0000000 -93.2292618 1.4338 3.6254
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60.0000 -93.2705774 -93.2705774 0.0000000 -93.2705774 1.4301 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -93.270577370168539 9.3485044399048694E-012
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