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_23.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 = 23 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: 23 2300
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main_MD> Size of nv and nvoiz: 23 2300
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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 = 23
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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> 2.7400686172726767E-002 -3.3866241371841743E-002 -0.21993181778024126 initial drift of cluster / NP1 for coalescence
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init> 0.46437912255688496 0.39781730982648911 0.26461225971872226 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8283595824469916E-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) 0.25096 -0.82205 -0.76582
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force_rgl> df(natom) -2.51946 -1.22017 2.77979
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preparo> THERMALIZATION PROCESS AT 291.36148980978652
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -54.909487172212287 0.80692108115927064 -55.716408253371561 3.6599265427670182E-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) -1.28038 -1.40175 -0.63193
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force_rgl> df(natom) -0.43942 -0.78248 -0.68243
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -54.9089760 -55.6392673 0.7302914 -54.9091134 1.6001 234.9940
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10.0000 -54.9091227 -55.7407744 0.8316517 -54.9091367 1.6001 236.9255
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15.0000 -54.9092105 -55.6737226 0.7645121 -54.9091893 1.6001 237.5669
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20.0000 -54.9089989 -55.5704873 0.6614884 -54.9092019 1.6001 238.5657
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25.0000 -54.9088479 -55.6074544 0.6986064 -54.9091301 1.6001 236.3308
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30.0000 -54.9090146 -55.6088043 0.6997898 -54.9091370 1.6001 236.9515
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35.0000 -54.9093585 -55.7905739 0.8812154 -54.9090787 1.6001 232.1991
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40.0000 -54.9092743 -55.6003180 0.6910437 -54.9091415 1.6001 235.2180
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45.0000 -54.9091865 -55.5647435 0.6555570 -54.9092009 1.6001 238.4818
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50.0000 -54.9091011 -55.5470734 0.6379724 -54.9091804 1.6001 237.6687
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55.0000 -56.2590554 -56.2590554 0.0000000 -56.2426469 1.4352 2.4145
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60.0000 -56.2590554 -56.2590554 0.0000000 -56.2590554 1.4332 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -56.259055423005186 1.5344706118854723E-013
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