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_68.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 = 68 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: 68 6800
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main_MD> Size of nv and nvoiz: 68 6800
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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 = 68
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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> 4.7746492369946603E-002 -5.6726792463306495E-002 -0.10853245399468016 initial drift of cluster / NP1 for coalescence
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init> 0.34860448007797840 0.35883413752426951 0.32263978023172435 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) 0.60297 -1.19946 -1.01241
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force_rgl> df(natom) 0.13996 -0.97898 2.97167
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preparo> THERMALIZATION PROCESS AT 306.64572543730401
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -171.04959556934466 2.6066691559355659 -173.65626472528024 3.7738545368192747E-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) -1.35628 -0.93803 -0.98652
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force_rgl> df(natom) -1.29485 -2.55148 -2.25138
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -171.0494499 -173.7932127 2.7437628 -171.0497334 1.7737 308.6172
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10.0000 -171.0497529 -173.5840071 2.5342541 -171.0497114 1.7737 308.0699
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15.0000 -171.0494001 -173.4561342 2.4067341 -171.0497788 1.7737 307.2844
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20.0000 -171.0502045 -174.1022864 3.0520819 -171.0495442 1.7737 296.9724
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25.0000 -171.0492887 -173.6369447 2.5876560 -171.0497454 1.7737 309.2297
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30.0000 -171.0498451 -173.6749604 2.6251153 -171.0496986 1.7737 306.8716
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35.0000 -171.0502463 -174.0438875 2.9936411 -171.0496540 1.7737 309.4012
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40.0000 -171.0495137 -174.1353733 3.0858596 -171.0497611 1.7737 320.4667
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45.0000 -171.0504416 -173.9860428 2.9356012 -171.0499600 1.7737 334.9574
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50.0000 -171.0496676 -174.1699018 3.1202342 -171.0499059 1.7737 333.3094
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55.0000 -177.1576572 -177.1576572 0.0000000 -177.0903129 1.4112 3.5346
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60.0000 -177.1576572 -177.1576572 0.0000000 -177.1576572 1.4071 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -177.15765721716036 1.0493473373213590E-016
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