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_59.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 = 59 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: 59 5900
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main_MD> Size of nv and nvoiz: 59 5900
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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 = 59
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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> 3.8831096765533589E-003 -0.11310266512526955 -9.5732697840285680E-002 initial drift of cluster / NP1 for coalescence
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init> 0.35986335503570921 0.33792823330635235 0.33614739504415969 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.1148446750966794E-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) -0.82735 1.59825 2.02857
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force_rgl> df(natom) 3.13973 -1.69979 6.30688
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preparo> THERMALIZATION PROCESS AT 388.77097739836051
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -144.83713207449094 4.1625542792883889 -148.99968635377934 4.1179464279723118E-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) 1.22627 1.44802 0.82220
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force_rgl> df(natom) -1.74936 -2.87023 -2.13593
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -144.8366575 -148.2956927 3.4590352 -144.8373621 1.9275 473.3444
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10.0000 -144.8380888 -148.4868581 3.6487693 -144.8374016 1.9275 473.5593
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15.0000 -144.8376948 -148.6085797 3.7708850 -144.8371851 1.9275 468.5730
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20.0000 -144.8369970 -148.4180002 3.5810032 -144.8372791 1.9275 476.6616
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25.0000 -144.8370451 -148.0743447 3.2372996 -144.8373503 1.9275 477.9260
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30.0000 -144.8377577 -148.9504929 4.1127351 -144.8373036 1.9275 462.0751
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35.0000 -144.8363589 -148.1300711 3.2937122 -144.8372710 1.9275 478.3090
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40.0000 -144.8374241 -148.6278689 3.7904448 -144.8372263 1.9275 472.9384
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45.0000 -144.8389070 -148.9161890 4.0772820 -144.8372545 1.9275 478.8433
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50.0000 -144.8368892 -148.2241531 3.3872639 -144.8373204 1.9275 478.4009
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55.0000 -152.5252382 -152.5252382 0.0000000 -152.4198172 1.4272 6.1501
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60.0000 -152.5252382 -152.5252382 0.0000000 -152.5252382 1.4203 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -152.52523817594852 2.5589716405652062E-020
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