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_49.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 = 49 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: 49 4900
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main_MD> Size of nv and nvoiz: 49 4900
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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 = 49
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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> -1.4085214478458475E-002 -1.7188677337863258E-003 -2.9462380055169268E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29985510704039520 0.30856574960280514 0.29721492632793717 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0707805789071960E-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) 2.00891 1.97367 1.72124
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force_rgl> df(natom) 1.53739 -0.34576 -0.02054
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preparo> THERMALIZATION PROCESS AT 369.34930403343202
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -121.52645900065458 1.4891890479523919 -123.01564804860698 3.7248656328085132E-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) 0.83992 0.33733 1.24359
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force_rgl> df(natom) -2.03743 -2.16517 -2.53825
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -121.5292236 -123.6860947 2.1568711 -121.5289360 1.7192 330.7962
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10.0000 -121.5288889 -123.4541678 1.9252790 -121.5288759 1.7192 328.1987
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15.0000 -121.5289294 -123.8297253 2.3007959 -121.5289931 1.7192 330.3514
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20.0000 -121.5284778 -123.5581419 2.0296641 -121.5289845 1.7192 330.6608
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25.0000 -121.5291423 -123.5207376 1.9915953 -121.5289732 1.7192 330.0471
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30.0000 -121.5284758 -123.6901820 2.1617062 -121.5289396 1.7192 329.2868
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35.0000 -121.5280802 -123.5212029 1.9931227 -121.5288753 1.7192 330.2553
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40.0000 -121.5285309 -123.5508199 2.0222890 -121.5290216 1.7192 331.8714
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45.0000 -121.5288211 -123.6005896 2.0717685 -121.5289575 1.7192 330.3463
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50.0000 -121.5293868 -123.5565182 2.0271314 -121.5289573 1.7192 329.7506
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55.0000 -125.7177448 -125.7177448 0.0000000 -125.6712735 1.4099 3.6250
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60.0000 -125.7177448 -125.7177448 0.0000000 -125.7177448 1.4064 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -125.71774476109368 2.5754446132197370E-024
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