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_27.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 = 27 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: 27 2700
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main_MD> Size of nv and nvoiz: 27 2700
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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 = 27
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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> -7.9246225501600681E-002 -9.8395550627588309E-003 0.10187055412093544 initial drift of cluster / NP1 for coalescence
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init> 0.29798264200529523 0.37717127558815905 0.26912008583975483 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9884270994197017E-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) 2.23399 -0.66330 1.10126
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force_rgl> df(natom) 1.15845 -3.37544 -1.71860
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preparo> THERMALIZATION PROCESS AT 343.64894914617634
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -64.284334783242898 1.2004506093348746 -65.484785392577777 3.8341853189392203E-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) -2.47094 -1.40611 -0.90898
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force_rgl> df(natom) 1.58237 0.27119 2.05657
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -64.2837927 -65.3844073 1.1006146 -64.2839020 1.7073 318.3834
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10.0000 -64.2843121 -65.5567819 1.2724698 -64.2839463 1.7073 321.2421
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15.0000 -64.2840962 -65.4733616 1.1892654 -64.2839449 1.7073 313.2121
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20.0000 -64.2843572 -65.5594478 1.2750906 -64.2839805 1.7073 327.4425
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25.0000 -64.2837867 -65.4073725 1.1235858 -64.2839722 1.7073 321.3326
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30.0000 -64.2844368 -65.5093411 1.2249043 -64.2839980 1.7073 332.6510
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35.0000 -64.2841214 -65.3153321 1.0312107 -64.2840323 1.7073 326.0453
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40.0000 -64.2835557 -65.4182436 1.1346880 -64.2839589 1.7073 327.6092
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45.0000 -64.2838757 -65.5779792 1.2941034 -64.2839733 1.7073 327.2582
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50.0000 -64.2839611 -65.2887508 1.0047896 -64.2838405 1.7074 306.4578
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55.0000 -66.4669884 -66.4669884 0.0000000 -66.4355180 1.4683 3.6108
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60.0000 -66.4669884 -66.4669884 0.0000000 -66.4669884 1.4648 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -66.466988440218131 1.0538335749365443E-009
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