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_60.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 = 60 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: 60 6000
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main_MD> Size of nv and nvoiz: 60 6000
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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 = 60
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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> 1.3374649027064815E-002 -0.11426563624447349 -0.10687119840964907 initial drift of cluster / NP1 for coalescence
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init> 0.35918090228707694 0.33237589369220194 0.33786484396117911 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9855264018878724E-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) -0.31671 -0.31947 -1.37170
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force_rgl> df(natom) 1.21465 1.61652 0.98670
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preparo> THERMALIZATION PROCESS AT 341.07681539124388
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -150.59381472319612 2.1525483324360510 -152.74636305563217 3.7008052276243621E-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) -1.63499 -0.72949 -1.13887
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force_rgl> df(natom) -2.49192 -1.28411 -2.21313
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -150.5953453 -153.1446316 2.5492863 -150.5943894 1.7229 299.9568
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10.0000 -150.5942842 -153.0177823 2.4234980 -150.5943863 1.7229 298.9095
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15.0000 -150.5935547 -152.6691515 2.0755968 -150.5944262 1.7229 298.9543
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20.0000 -150.5948664 -153.0384503 2.4435839 -150.5944802 1.7229 300.2223
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25.0000 -150.5948890 -152.8231285 2.2282395 -150.5944158 1.7229 298.4879
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30.0000 -150.5945734 -152.9074687 2.3128953 -150.5945042 1.7229 298.6854
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35.0000 -150.5941236 -152.6873234 2.0931998 -150.5944575 1.7229 299.5101
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40.0000 -150.5943460 -152.8824638 2.2881178 -150.5943927 1.7229 299.5207
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45.0000 -150.5946917 -153.1512221 2.5565304 -150.5944851 1.7229 299.5632
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50.0000 -150.5944572 -153.0996550 2.5051978 -150.5944647 1.7229 300.0242
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55.0000 -155.3871147 -155.3871147 0.0000000 -155.3368768 1.4135 3.0736
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60.0000 -155.3871147 -155.3871147 0.0000000 -155.3871147 1.4102 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -155.38711470498006 2.8718235342461896E-022
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