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_93.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 = 93 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: 93 9300
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main_MD> Size of nv and nvoiz: 93 9300
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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 = 93
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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> 0.10088183092150008 -4.1751393421904100E-002 -0.10083202491327072 initial drift of cluster / NP1 for coalescence
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init> 0.33274109782767930 0.34826310113795123 0.34223104833847529 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9562828838042127E-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) -0.37112 1.57928 1.20818
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force_rgl> df(natom) 0.56571 0.37538 -1.16088
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preparo> THERMALIZATION PROCESS AT 332.20657259542139
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -237.28469545146902 3.5886948397236593 -240.87339029119269 3.8011550306083001E-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) 1.32698 2.35450 1.52017
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force_rgl> df(natom) -2.96664 -1.82954 -2.23180
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -237.2847828 -240.8856312 3.6008484 -237.2852411 1.8057 309.1350
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10.0000 -237.2855129 -241.0585371 3.7730242 -237.2853772 1.8057 309.0093
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15.0000 -237.2854557 -241.1995750 3.9141192 -237.2852724 1.8057 308.9950
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20.0000 -237.2852574 -240.5252366 3.2399793 -237.2853982 1.8057 311.6171
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25.0000 -237.2842248 -240.6377200 3.3534952 -237.2853008 1.8057 310.7765
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30.0000 -237.2839709 -240.4727188 3.1887479 -237.2853408 1.8057 311.4533
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35.0000 -237.2853116 -240.9822420 3.6969304 -237.2852830 1.8057 310.4017
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40.0000 -237.2844986 -241.0158451 3.7313466 -237.2852705 1.8057 310.8056
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45.0000 -237.2857478 -240.9942015 3.7084537 -237.2853256 1.8057 308.1297
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50.0000 -237.2855635 -240.9698917 3.6843282 -237.2853439 1.8057 310.3438
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55.0000 -244.7812441 -244.7812447 0.0000007 -244.6564800 1.4466 3.3268
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60.0000 -244.7812490 -244.7812490 0.0000000 -244.7812487 1.4405 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -244.78124903662160 1.3185219437972463E-010
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