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_67.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 = 67 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: 67 6700
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main_MD> Size of nv and nvoiz: 67 6700
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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 = 67
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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> 2.2983290394468142E-002 -2.1669489716356318E-002 4.0047080876039108E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28209416874300164 0.31145615979409119 0.30661519399111348 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8842476033571040E-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) -1.72584 -1.65886 -0.65266
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force_rgl> df(natom) 2.98739 3.32090 0.98948
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preparo> THERMALIZATION PROCESS AT 306.90573597276580
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -169.36523219881224 1.9647157082838531 -171.32994790709608 3.6628434164471586E-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) -1.93811 -1.05905 -0.83663
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force_rgl> df(natom) -1.58585 -0.82254 -0.77033
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -169.3652205 -171.6901318 2.3249113 -169.3659098 1.7146 274.7752
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10.0000 -169.3650897 -171.4405718 2.0754821 -169.3658705 1.7146 275.1654
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15.0000 -169.3656600 -171.6218281 2.2561681 -169.3657665 1.7146 273.8427
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20.0000 -169.3661404 -171.7056729 2.3395324 -169.3658680 1.7146 273.6429
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25.0000 -169.3663803 -171.7746598 2.4082795 -169.3658099 1.7146 267.4257
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30.0000 -169.3654089 -171.8271337 2.4617248 -169.3658995 1.7146 273.5941
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35.0000 -169.3657400 -171.7448286 2.3790886 -169.3658504 1.7146 273.1513
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40.0000 -169.3662238 -171.8485108 2.4822870 -169.3657899 1.7146 274.0337
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45.0000 -169.3650383 -171.4425613 2.0775230 -169.3657606 1.7146 270.1386
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50.0000 -169.3658924 -171.8439740 2.4780815 -169.3657740 1.7146 275.4349
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55.0000 -174.2426205 -174.2426205 0.0000000 -174.1864683 1.4224 3.0592
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60.0000 -174.2426205 -174.2426205 0.0000000 -174.2426205 1.4190 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -174.24262051671406 1.1919638143726908E-022
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