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_73.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 = 73 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: 73 7300
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main_MD> Size of nv and nvoiz: 73 7300
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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 = 73
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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> 0.15443039860411872 2.4958673152470929E-002 -8.1627458288232452E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31531231435317686 0.34727983628456804 0.27586894736545664 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9444623352006430E-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) -1.97644 -1.17834 -1.93286
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force_rgl> df(natom) -1.30663 1.89679 1.00933
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preparo> THERMALIZATION PROCESS AT 327.80020804123842
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -183.99494407796487 3.0848423723042817 -187.07978645026915 3.8150486199833047E-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) 0.20328 2.21972 1.68108
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force_rgl> df(natom) 0.81363 0.37981 -0.28648
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -183.9949383 -187.1912624 3.1963241 -183.9958264 1.7951 360.6195
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10.0000 -183.9947923 -187.3724120 3.3776197 -183.9958987 1.7951 360.9845
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15.0000 -183.9958096 -187.2200776 3.2242680 -183.9958927 1.7951 360.9570
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20.0000 -183.9954815 -187.2178364 3.2223549 -183.9959014 1.7951 360.7563
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25.0000 -183.9957782 -187.8483256 3.8525474 -183.9958257 1.7951 359.5229
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30.0000 -183.9952778 -187.5294489 3.5341711 -183.9958065 1.7951 360.5374
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35.0000 -183.9973921 -187.7462985 3.7489063 -183.9958935 1.7951 359.4366
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40.0000 -183.9951186 -187.3899367 3.3948181 -183.9958560 1.7951 360.8268
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45.0000 -183.9960689 -187.5852710 3.5892021 -183.9958773 1.7951 360.6564
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50.0000 -183.9954687 -187.7301311 3.7346625 -183.9959508 1.7951 360.7989
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55.0000 -191.0121216 -191.0121216 0.0000000 -190.9378761 1.3976 3.7113
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60.0000 -191.0121216 -191.0121216 0.0000000 -191.0121216 1.3934 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -191.01212161435529 2.3497537590158476E-018
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