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_18.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 = 18 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: 18 1800
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main_MD> Size of nv and nvoiz: 18 1800
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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 = 18
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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> 3.9517744565637419E-002 -1.5135941977113987E-002 -0.24846528071785753 initial drift of cluster / NP1 for coalescence
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init> 0.50842347295914880 0.41541190160720204 0.28785983151688405 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0200598847430165E-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) 0.46954 0.60179 0.36181
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force_rgl> df(natom) -2.46814 1.70345 -1.36553
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preparo> THERMALIZATION PROCESS AT 354.87912357321926
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -40.795551282494252 0.82847145436711844 -41.624022736861370 4.1884485839846795E-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) 0.22919 0.35864 1.01550
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force_rgl> df(natom) -1.16754 -1.93311 -1.54893
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -40.7960647 -41.7324146 0.9363499 -40.7968483 1.7913 511.5000
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10.0000 -40.7970577 -41.9706042 1.1735465 -40.7968612 1.7913 510.7084
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15.0000 -40.7973559 -42.2215769 1.4242209 -40.7968736 1.7913 518.3714
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20.0000 -40.7960323 -41.7276490 0.9316167 -40.7968757 1.7913 502.5227
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25.0000 -40.7971398 -42.1167311 1.3195913 -40.7968465 1.7913 513.8288
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30.0000 -40.7975540 -42.0621996 1.2646456 -40.7967874 1.7913 512.7600
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35.0000 -40.7965850 -41.8631134 1.0665284 -40.7967905 1.7913 499.1160
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40.0000 -40.7970237 -42.0263914 1.2293677 -40.7968764 1.7913 516.8852
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45.0000 -40.7971020 -42.2045044 1.4074023 -40.7967728 1.7913 516.1837
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50.0000 -40.7967666 -41.9360003 1.1392337 -40.7968560 1.7913 503.9814
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55.0000 -43.0388762 -43.0388763 0.0000002 -42.9890886 1.4721 5.5863
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60.0000 -43.0388778 -43.0388778 0.0000000 -43.0388777 1.4649 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -43.038877807661642 6.2039709406358236E-010
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