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_75.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 = 75 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: 75 7500
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main_MD> Size of nv and nvoiz: 75 7500
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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 = 75
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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> 7.5649541595495015E-002 -4.7989009296155606E-002 -0.14155965106509322 initial drift of cluster / NP1 for coalescence
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init> 0.34896552084582816 0.36081360321978317 0.30974230478930065 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9115789716285898E-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) -0.79700 1.49526 -0.50671
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force_rgl> df(natom) 0.79423 1.77505 -3.01757
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preparo> THERMALIZATION PROCESS AT 317.64478408599842
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -187.45543270852204 4.3072415344185959 -191.76267424294065 4.0204945116214657E-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) 1.11915 0.91892 1.41823
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force_rgl> df(natom) -1.72390 -1.69857 -2.08974
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -187.4551754 -191.5657503 4.1105749 -187.4556040 1.9002 430.4001
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10.0000 -187.4544844 -191.4774694 4.0229850 -187.4555336 1.9002 428.9976
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15.0000 -187.4548929 -191.7011621 4.2462693 -187.4554855 1.9002 427.3562
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20.0000 -187.4539875 -191.4312954 3.9773079 -187.4555209 1.9002 429.4359
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25.0000 -187.4540846 -191.3899829 3.9358983 -187.4555160 1.9002 430.5972
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30.0000 -187.4544532 -191.6203601 4.1659069 -187.4554980 1.9002 427.3138
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35.0000 -187.4551827 -191.3528795 3.8976968 -187.4555723 1.9002 429.2887
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40.0000 -187.4558678 -191.5240885 4.0682207 -187.4555267 1.9002 429.1115
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45.0000 -187.4558821 -191.8619217 4.4060396 -187.4553364 1.9002 426.5542
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50.0000 -187.4576799 -192.0996914 4.6420115 -187.4554301 1.9002 428.4469
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55.0000 -196.2296965 -196.2296965 0.0000000 -196.1300262 1.4125 4.5641
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60.0000 -196.2296965 -196.2296965 0.0000000 -196.2296965 1.4069 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -196.22969645235148 2.8858278420893081E-023
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