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_52.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 = 52 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: 52 5200
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main_MD> Size of nv and nvoiz: 52 5200
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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 = 52
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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> -8.2767422647380007E-003 -2.8263191410001279E-002 -2.4823772652865179E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28996912465978320 0.30379666276382811 0.30499072739749916 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8315092136919719E-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) -1.67206 -3.28677 0.61085
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force_rgl> df(natom) -1.75973 1.41644 0.49591
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preparo> THERMALIZATION PROCESS AT 290.58819822250143
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -130.05475927556301 1.9770441810912904 -132.03180345665430 3.6045341505536253E-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) 0.00733 0.13966 0.00778
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force_rgl> df(natom) -0.63210 -0.18429 -0.23609
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -130.0554902 -131.8674159 1.8119257 -130.0553453 1.6757 278.4091
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10.0000 -130.0550265 -131.7394436 1.6844171 -130.0553084 1.6757 277.4444
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15.0000 -130.0544800 -131.8812950 1.8268150 -130.0553766 1.6757 277.7491
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20.0000 -130.0556423 -131.8609117 1.8052694 -130.0553312 1.6757 277.9647
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25.0000 -130.0557253 -131.8062329 1.7505076 -130.0554202 1.6757 278.1317
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30.0000 -130.0558483 -131.8930685 1.8372202 -130.0553930 1.6757 277.3707
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35.0000 -130.0544033 -131.7014602 1.6470568 -130.0553133 1.6757 279.1671
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40.0000 -130.0549007 -131.8878262 1.8329255 -130.0553196 1.6757 278.8482
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45.0000 -130.0558508 -132.0894139 2.0335631 -130.0553546 1.6757 277.7781
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50.0000 -130.0550413 -131.7752382 1.7201969 -130.0553331 1.6757 279.1305
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55.0000 -133.7681449 -133.7681449 0.0000000 -133.7242518 1.4123 3.0881
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60.0000 -133.7681449 -133.7681449 0.0000000 -133.7681449 1.4092 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -133.76814489873288 2.4275623174525671E-024
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