68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_35.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 = 35 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: 35 3500
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main_MD> Size of nv and nvoiz: 35 3500
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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 = 35
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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> 0.16045742654336895 -7.1362388961780709E-002 -0.22696969000066666 initial drift of cluster / NP1 for coalescence
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init> 0.40670248714929552 0.32042223774550505 0.24261104659768457 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9474241988141118E-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) 0.07595 2.45255 0.44653
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force_rgl> df(natom) 0.65794 -1.75890 0.39250
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preparo> THERMALIZATION PROCESS AT 331.60381553972877
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -84.376178354096112 1.2994602698119284 -85.675638623908043 3.8955523229794871E-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) -1.55745 -2.52990 -0.00898
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force_rgl> df(natom) -1.04060 0.29726 0.56885
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -84.3781973 -86.0624876 1.6842903 -84.3779282 1.7638 379.6481
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10.0000 -84.3792488 -86.4681189 2.0888701 -84.3779444 1.7638 392.5582
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15.0000 -84.3788937 -86.1782220 1.7993283 -84.3780388 1.7638 398.0722
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20.0000 -84.3772888 -85.9401967 1.5629079 -84.3780393 1.7638 394.0816
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25.0000 -84.3772269 -86.0017353 1.6245084 -84.3779181 1.7638 378.8440
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30.0000 -84.3778201 -86.3782550 2.0004349 -84.3779694 1.7638 382.3018
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35.0000 -84.3777827 -86.0496597 1.6718770 -84.3778802 1.7638 378.5881
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40.0000 -84.3781088 -86.1379528 1.7598439 -84.3779013 1.7638 371.3043
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45.0000 -84.3774812 -85.9691747 1.5916935 -84.3780207 1.7638 388.3963
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50.0000 -84.3777779 -86.0804674 1.7026895 -84.3779093 1.7638 387.6382
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55.0000 -87.8109198 -87.8109371 0.0000174 -87.7419269 1.4494 4.4584
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60.0000 -87.8110078 -87.8110078 0.0000000 -87.8110026 1.4429 0.0003
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65.0000 -87.8110079 -87.8110079 0.0000000 -87.8110078 1.4429 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -87.811007861545193 9.6941182769376457E-009
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