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_16.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 = 16 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: 16 1600
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main_MD> Size of nv and nvoiz: 16 1600
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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 = 16
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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> 7.4907141388464993E-003 -7.5714522314306976E-002 -0.25227465305129471 initial drift of cluster / NP1 for coalescence
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init> 0.52261328603731472 0.42940994210105432 0.31316333829670401 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8471768148725833E-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) -1.78211 -0.09609 1.49486
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force_rgl> df(natom) 1.96190 0.51966 -0.52019
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preparo> THERMALIZATION PROCESS AT 298.14068013102838
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -36.859515893873734 0.37851678902926311 -37.238032682902997 3.8769196286640451E-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) 0.00899 -0.93828 -0.79211
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force_rgl> df(natom) -0.51203 1.06440 1.02358
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -36.8603229 -37.4779358 0.6176130 -36.8602747 1.6284 290.9980
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10.0000 -36.8602874 -37.4277651 0.5674777 -36.8602712 1.6284 292.9972
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15.0000 -36.8607500 -37.5168042 0.6560542 -36.8602361 1.6284 286.5883
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20.0000 -36.8597712 -37.3605745 0.5008033 -36.8602352 1.6284 284.9147
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25.0000 -36.8600619 -37.4087788 0.5487169 -36.8602878 1.6284 289.6786
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30.0000 -36.8601748 -37.3735854 0.5134106 -36.8602620 1.6284 288.9181
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35.0000 -36.8599362 -37.4164132 0.5564770 -36.8602644 1.6284 287.9902
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40.0000 -36.8599442 -37.4278770 0.5679328 -36.8602207 1.6284 293.2647
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45.0000 -36.8604571 -37.4125390 0.5520819 -36.8602012 1.6284 285.8206
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50.0000 -36.8605225 -37.5221160 0.6615934 -36.8602785 1.6284 292.5650
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55.0000 -38.0735649 -38.0735649 0.0000000 -38.0441148 1.4420 3.0899
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60.0000 -38.0735649 -38.0735649 0.0000000 -38.0735649 1.4373 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -38.073564938028113 4.4818116757743848E-014
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