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_46.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 = 46 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: 46 4600
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main_MD> Size of nv and nvoiz: 46 4600
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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 = 46
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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> -2.0019491070514214E-003 -0.11820113541718769 -9.1593693731958581E-002 initial drift of cluster / NP1 for coalescence
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init> 0.37277228173545857 0.35753120021306978 0.33425474003225319 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8188779649517984E-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) 0.96352 0.25844 0.60648
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force_rgl> df(natom) 1.74219 0.12645 0.85163
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preparo> THERMALIZATION PROCESS AT 286.73704219887389
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -113.89201253296515 1.5862840602088408 -115.47829659317399 3.6816154875538503E-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) 0.33965 -0.48039 -0.23810
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force_rgl> df(natom) -0.53700 0.92994 0.62907
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -113.8939899 -115.5709920 1.6770020 -113.8935940 1.6986 286.9188
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10.0000 -113.8927583 -115.4805644 1.5878061 -113.8935271 1.6986 289.1321
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15.0000 -113.8935892 -115.6711103 1.7775211 -113.8935059 1.6986 285.1228
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20.0000 -113.8935538 -115.8764828 1.9829290 -113.8934625 1.6986 285.0100
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25.0000 -113.8931531 -115.3946157 1.5014626 -113.8935312 1.6986 288.6416
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30.0000 -113.8949425 -115.8404938 1.9455513 -113.8935138 1.6986 289.5802
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35.0000 -113.8945547 -115.7406885 1.8461338 -113.8935556 1.6986 286.5953
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40.0000 -113.8934760 -115.5402090 1.6467330 -113.8934853 1.6986 285.8289
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45.0000 -113.8942209 -115.6257901 1.7315693 -113.8934913 1.6986 286.5618
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50.0000 -113.8932981 -115.4846930 1.5913950 -113.8935175 1.6986 284.6485
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55.0000 -117.4016398 -117.4016399 0.0000002 -117.3432136 1.4299 3.4381
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60.0000 -117.4016413 -117.4016413 0.0000000 -117.4016411 1.4253 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -117.40164127948678 2.2120217110854263E-010
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