68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_48.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 = 48 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: 48 4800
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main_MD> Size of nv and nvoiz: 48 4800
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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 = 48
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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> -3.2584270031920916E-002 -0.12272998591386160 -0.10730413536794241 initial drift of cluster / NP1 for coalescence
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init> 0.37971728699502688 0.35349028078657402 0.32767508529063039 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0455774421819371E-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) 3.09336 -1.23786 2.52870
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force_rgl> df(natom) -0.63530 2.81630 -1.74975
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preparo> THERMALIZATION PROCESS AT 363.48255732880648
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -118.46474145471386 2.3227523551923652 -120.78749380990622 3.7916430845272645E-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) 0.55689 0.35511 0.72362
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force_rgl> df(natom) 0.11199 0.05928 0.86074
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -118.4647985 -120.4916147 2.0268162 -118.4646547 1.7517 343.0191
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10.0000 -118.4650815 -120.6918781 2.2267966 -118.4645350 1.7517 332.6067
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15.0000 -118.4661320 -120.9069701 2.4408381 -118.4646300 1.7517 337.9947
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20.0000 -118.4651694 -120.7089718 2.2438023 -118.4646050 1.7517 341.0092
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25.0000 -118.4648527 -120.6402130 2.1753604 -118.4647176 1.7516 338.0157
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30.0000 -118.4636154 -120.3341372 1.8705217 -118.4646192 1.7517 335.7586
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35.0000 -118.4643765 -120.3922904 1.9279138 -118.4646243 1.7517 335.5720
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40.0000 -118.4637966 -120.3196290 1.8558324 -118.4646065 1.7517 329.4833
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45.0000 -118.4637214 -120.4075354 1.9438139 -118.4645853 1.7517 330.0753
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50.0000 -118.4640052 -120.5725132 2.1085080 -118.4646197 1.7517 332.0397
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55.0000 -122.6274683 -122.6274698 0.0000015 -122.5571433 1.4418 3.8101
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60.0000 -122.6274769 -122.6274769 0.0000000 -122.6274762 1.4365 0.0000
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65.0000 -122.6274769 -122.6274769 0.0000000 -122.6274769 1.4365 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -122.62747692282542 2.0170502679164090E-014
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