68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_44.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 = 44 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: 44 4400
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main_MD> Size of nv and nvoiz: 44 4400
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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 = 44
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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> -8.1144221621623942E-003 -3.2843044071864440E-002 8.4220311997278627E-003 initial drift of cluster / NP1 for coalescence
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init> 0.31002900563552305 0.31014631386402636 0.30138837677034502 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8994802489947684E-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) 0.56609 -0.47981 2.67354
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force_rgl> df(natom) -1.85599 -0.07547 4.44654
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preparo> THERMALIZATION PROCESS AT 312.74162585304958
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -108.08829035321233 1.9052892108162520 -109.99357956402858 3.7827087617667927E-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) 1.71415 1.16824 0.70908
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force_rgl> df(natom) -0.14285 -0.45031 -0.38991
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -108.0891557 -109.9765502 1.8873945 -108.0887020 1.7420 328.6424
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10.0000 -108.0888214 -110.0363782 1.9475568 -108.0885936 1.7420 329.6345
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15.0000 -108.0883207 -109.9179300 1.8296093 -108.0885893 1.7420 327.6196
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20.0000 -108.0885514 -109.7601825 1.6716310 -108.0885909 1.7420 328.7578
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25.0000 -108.0888799 -110.2066033 2.1177234 -108.0886596 1.7420 333.1934
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30.0000 -108.0874806 -109.7066551 1.6191745 -108.0885999 1.7420 331.6883
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35.0000 -108.0886717 -109.8821870 1.7935153 -108.0886810 1.7420 332.7091
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40.0000 -108.0890136 -109.8721693 1.7831556 -108.0886744 1.7420 330.4452
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45.0000 -108.0882351 -109.7879613 1.6997263 -108.0886291 1.7420 329.4083
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50.0000 -108.0887169 -109.7917548 1.7030379 -108.0886682 1.7420 325.8378
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55.0000 -111.9518720 -111.9520360 0.0001640 -111.8351969 1.4414 4.2990
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60.0000 -111.9523781 -111.9523781 0.0000000 -111.9523582 1.4320 0.0012
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65.0000 -111.9523781 -111.9523781 0.0000000 -111.9523781 1.4320 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -111.95237811905297 6.2406479949959732E-020
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