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_49.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 = 49 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: 49 4900
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main_MD> Size of nv and nvoiz: 49 4900
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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 = 49
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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> -1.5714054104310173E-002 -0.13709979307510806 -0.10830523334536296 initial drift of cluster / NP1 for coalescence
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init> 0.38562895550869536 0.35618777860045037 0.32103594411574510 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) -0.60071 -1.06478 -0.20570
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force_rgl> df(natom) 0.77285 -0.34262 1.52621
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preparo> THERMALIZATION PROCESS AT 331.78569150425119
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -120.45424752588232 2.2291505753468845 -122.68339810122920 3.8760437733447942E-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) 1.64729 1.35758 1.07637
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force_rgl> df(natom) 0.15401 0.07047 0.04712
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -120.4566278 -122.9814722 2.5248443 -120.4557922 1.7993 387.3173
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10.0000 -120.4569284 -123.1376109 2.6806825 -120.4557900 1.7993 386.8866
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15.0000 -120.4545876 -122.8281879 2.3736003 -120.4557773 1.7993 385.2587
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20.0000 -120.4562789 -122.9292188 2.4729399 -120.4557385 1.7994 387.4138
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25.0000 -120.4551372 -122.8603193 2.4051821 -120.4557606 1.7994 387.4819
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30.0000 -120.4556422 -122.7253987 2.2697565 -120.4557168 1.7994 386.3522
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35.0000 -120.4560382 -122.7929516 2.3369134 -120.4557114 1.7994 385.6604
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40.0000 -120.4544332 -122.6333705 2.1789373 -120.4557166 1.7994 381.3002
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45.0000 -120.4550828 -123.3474594 2.8923766 -120.4557426 1.7994 386.6144
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50.0000 -120.4551527 -122.9215073 2.4663547 -120.4557201 1.7994 381.9909
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55.0000 -125.4820807 -125.4820807 0.0000000 -125.4040675 1.4298 4.3578
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60.0000 -125.4820807 -125.4820807 0.0000000 -125.4820807 1.4240 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -125.48208069786131 4.7398415676334506E-017
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