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_33.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 = 33 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: 33 3300
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main_MD> Size of nv and nvoiz: 33 3300
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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 = 33
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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> 5.6717120551640306E-002 -0.15448882599390404 -0.13593294338817730 initial drift of cluster / NP1 for coalescence
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init> 0.33729641258304327 0.34158392787396430 0.32499921994081610 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9738809853034230E-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) -2.85599 -2.05691 -3.13911
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force_rgl> df(natom) 2.53618 -0.29743 -1.62345
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preparo> THERMALIZATION PROCESS AT 337.68799595818882
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -79.241736902680984 1.3314823199791501 -80.573219222660128 3.9075706213892079E-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) -1.58483 -0.60461 -0.52896
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force_rgl> df(natom) 1.61277 1.46867 1.60864
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -79.2429827 -80.9095708 1.6665880 -79.2425585 1.7600 353.4797
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10.0000 -79.2418047 -80.7643686 1.5225640 -79.2425094 1.7600 351.1623
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15.0000 -79.2428648 -80.6334086 1.3905438 -79.2425769 1.7600 346.1756
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20.0000 -79.2422321 -80.4750288 1.2327967 -79.2425187 1.7600 345.4295
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25.0000 -79.2428889 -81.0058643 1.7629754 -79.2425832 1.7600 351.6921
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30.0000 -79.2422541 -80.6507464 1.4084923 -79.2426234 1.7600 355.0655
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35.0000 -79.2415608 -80.6746167 1.4330559 -79.2425859 1.7600 354.5573
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40.0000 -79.2418647 -80.6153570 1.3734924 -79.2425285 1.7600 352.0521
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45.0000 -79.2422727 -80.5688027 1.3265300 -79.2426405 1.7600 354.5734
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50.0000 -79.2419773 -80.6077075 1.3657302 -79.2425336 1.7600 355.0212
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55.0000 -82.2946051 -82.2946051 0.0000000 -82.2524136 1.4675 4.3263
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60.0000 -82.2946051 -82.2946051 0.0000000 -82.2946051 1.4634 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -82.294605106547294 3.7529496068083266E-014
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