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_72.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 = 72 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: 72 7200
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main_MD> Size of nv and nvoiz: 72 7200
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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 = 72
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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> 6.2418430701418809E-002 -6.1262225896553467E-002 -0.13402361825487771 initial drift of cluster / NP1 for coalescence
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init> 0.34722441826129535 0.36437341265425366 0.31915565238169041 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) 0.63738 1.93969 1.96150
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force_rgl> df(natom) 0.92828 0.72914 0.59928
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preparo> THERMALIZATION PROCESS AT 306.10892543023999
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -181.53040950458538 3.3546295162795996 -184.88503902086498 3.7813393968099909E-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) 1.11224 1.49883 1.53012
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force_rgl> df(natom) 1.18430 0.33393 1.35778
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -181.5281433 -184.1255095 2.5973662 -181.5294486 1.7837 326.3945
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10.0000 -181.5297796 -184.8689499 3.3391703 -181.5294768 1.7837 325.7330
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15.0000 -181.5293192 -184.3379437 2.8086245 -181.5294308 1.7837 325.3922
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20.0000 -181.5304117 -184.7313115 3.2008998 -181.5294585 1.7837 323.2745
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25.0000 -181.5293030 -184.7538438 3.2245408 -181.5294112 1.7837 323.9241
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30.0000 -181.5298888 -184.6520793 3.1221905 -181.5294320 1.7837 325.6138
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35.0000 -181.5281254 -184.0717450 2.5436196 -181.5294285 1.7837 324.3613
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40.0000 -181.5293000 -184.6891013 3.1598014 -181.5294873 1.7837 326.0440
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45.0000 -181.5287414 -184.3431291 2.8143877 -181.5294920 1.7837 325.8744
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50.0000 -181.5296110 -184.8119373 3.2823263 -181.5294933 1.7837 325.3390
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55.0000 -187.7298512 -187.7298512 0.0000000 -187.6637635 1.4293 3.6208
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60.0000 -187.7298512 -187.7298512 0.0000000 -187.7298512 1.4254 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -187.72985123495442 6.0820820105741086E-016
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