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_54.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 = 54 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: 54 5400
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main_MD> Size of nv and nvoiz: 54 5400
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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 = 54
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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> 1.5814175931913452E-002 -0.10912403917190971 -0.11662734588088940 initial drift of cluster / NP1 for coalescence
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init> 0.37507787303552143 0.36304172807151008 0.34043480945220900 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9533344527633972E-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) -1.03656 2.05857 -0.13600
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force_rgl> df(natom) -0.84742 -2.00937 -0.20738
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preparo> THERMALIZATION PROCESS AT 329.96300662537163
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -135.48516596988443 2.4304491332927038 -137.91561510317715 3.5894908803097396E-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) 0.96964 0.72477 0.78324
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force_rgl> df(natom) -1.17756 0.39020 -0.10972
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -135.4840391 -137.3456181 1.8615790 -135.4840450 1.6670 280.2685
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10.0000 -135.4834335 -137.4130115 1.9295780 -135.4841614 1.6670 280.2392
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15.0000 -135.4841500 -137.2324414 1.7482914 -135.4841341 1.6670 279.9662
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20.0000 -135.4829021 -137.0632895 1.5803873 -135.4840419 1.6670 279.6398
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25.0000 -135.4839796 -137.5435293 2.0595497 -135.4841345 1.6670 281.2329
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30.0000 -135.4838523 -137.1357740 1.6519216 -135.4841130 1.6670 280.8682
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35.0000 -135.4838448 -137.4486835 1.9648388 -135.4841680 1.6670 281.0649
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40.0000 -135.4846327 -137.4327917 1.9481590 -135.4840998 1.6670 280.2229
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45.0000 -135.4838810 -137.5440920 2.0602110 -135.4841042 1.6670 281.3498
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50.0000 -135.4854356 -137.6581302 2.1726946 -135.4841425 1.6670 280.1847
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55.0000 -139.5106644 -139.5106644 0.0000000 -139.4693132 1.3881 3.0525
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60.0000 -139.5106644 -139.5106644 0.0000000 -139.5106644 1.3852 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -139.51066438311420 8.0199825514869973E-026
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