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_17.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 = 17 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: 17 1700
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main_MD> Size of nv and nvoiz: 17 1700
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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 = 17
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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> -5.2515285630524371E-002 -9.5285515749670299E-002 -0.18060320172507507 initial drift of cluster / NP1 for coalescence
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init> 0.42470227437678049 0.40668579861574616 0.25824771340893526 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) 2.62087 -0.66186 -0.05982
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force_rgl> df(natom) -0.11131 0.01136 0.70406
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preparo> THERMALIZATION PROCESS AT 312.02317701629818
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -39.216827699582325 0.76160077076556476 -39.978428470347893 3.8983181664010546E-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) 0.28444 -0.21267 0.54906
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force_rgl> df(natom) -0.59567 -0.87279 -0.14587
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -39.2170976 -39.9629171 0.7458195 -39.2169546 1.6536 339.2380
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10.0000 -39.2174150 -39.9539380 0.7365230 -39.2169407 1.6536 328.6855
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15.0000 -39.2172031 -39.8955766 0.6783735 -39.2169408 1.6536 328.7777
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20.0000 -39.2168474 -39.8443938 0.6275464 -39.2170086 1.6536 335.3355
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25.0000 -39.2168819 -39.9670484 0.7501665 -39.2169331 1.6536 324.0480
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30.0000 -39.2167985 -39.9524369 0.7356384 -39.2170188 1.6536 338.7714
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35.0000 -39.2169310 -39.8746932 0.6577622 -39.2169397 1.6536 330.3301
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40.0000 -39.2167978 -39.9254986 0.7087008 -39.2169921 1.6536 334.7526
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45.0000 -39.2170710 -40.0000623 0.7829913 -39.2169268 1.6536 338.0396
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50.0000 -39.2174672 -40.0917651 0.8742979 -39.2169116 1.6536 338.1310
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55.0000 -40.6314183 -40.6314183 0.0000000 -40.6200727 1.4414 2.5438
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60.0000 -40.6314183 -40.6314183 0.0000000 -40.6314183 1.4397 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -40.631418322921341 1.4090479219282437E-016
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