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_52.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 = 52 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: 52 5200
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main_MD> Size of nv and nvoiz: 52 5200
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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 = 52
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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> 0.15452002605542084 6.6487236311502870E-002 -0.12360069103809170 initial drift of cluster / NP1 for coalescence
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init> 0.33547398126856742 0.30478788956324260 0.28226093244861300 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8811862729788730E-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) -1.91724 1.94767 -1.49557
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force_rgl> df(natom) 1.73403 -1.86488 -2.18310
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preparo> THERMALIZATION PROCESS AT 306.54196091676960
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -129.01632877778493 2.5003182241048036 -131.51664700188974 3.7672859687117299E-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) 0.36556 1.62019 0.47452
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force_rgl> df(natom) -1.05665 0.00310 -0.45093
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -129.0157988 -131.0176259 2.0018270 -129.0166281 1.7502 347.6550
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10.0000 -129.0156495 -131.1477890 2.1321395 -129.0166781 1.7502 351.3488
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15.0000 -129.0171083 -131.4391091 2.4220008 -129.0166490 1.7502 350.3737
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20.0000 -129.0168204 -131.4569437 2.4401232 -129.0166465 1.7502 351.3719
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25.0000 -129.0150396 -131.0770133 2.0619737 -129.0167326 1.7502 350.4080
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30.0000 -129.0171063 -131.5518659 2.5347596 -129.0166033 1.7502 349.7637
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35.0000 -129.0174407 -131.6131426 2.5957019 -129.0167298 1.7502 349.9620
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40.0000 -129.0176888 -131.7611450 2.7434562 -129.0165947 1.7502 349.0915
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45.0000 -129.0161040 -131.2152873 2.1991832 -129.0166694 1.7502 348.5882
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50.0000 -129.0172505 -131.5062851 2.4890347 -129.0167334 1.7502 350.7517
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55.0000 -133.8407246 -133.8407246 0.0000000 -133.7911275 1.4075 4.0157
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60.0000 -133.8407246 -133.8407246 0.0000000 -133.8407246 1.4039 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -133.84072462601443 3.9757359263280010E-024
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