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_85.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 = 85 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: 85 8500
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main_MD> Size of nv and nvoiz: 85 8500
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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 = 85
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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> 0.10821565198741968 -5.1043887058634725E-002 -0.13833475366615619 initial drift of cluster / NP1 for coalescence
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init> 0.33896389310398695 0.35857847268141479 0.33509733910853634 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8596158565290337E-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) 0.33174 -0.80972 -1.10992
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force_rgl> df(natom) -1.56711 0.80339 -1.52264
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preparo> THERMALIZATION PROCESS AT 299.80391798809620
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -217.01609662332243 2.4108443606760934 -219.42694098399852 3.6845997231715189E-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) 1.53552 1.87038 1.39852
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force_rgl> df(natom) 0.03354 1.13428 0.23899
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -217.0166541 -220.2504805 3.2338263 -217.0158525 1.7450 254.0744
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10.0000 -217.0157031 -219.5896285 2.5739254 -217.0160859 1.7450 258.3814
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15.0000 -217.0151819 -219.6737102 2.6585283 -217.0159720 1.7450 255.4469
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20.0000 -217.0151116 -219.7344565 2.7193449 -217.0160508 1.7450 257.9996
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25.0000 -217.0163832 -220.0159645 2.9995813 -217.0159981 1.7450 258.8852
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30.0000 -217.0166565 -219.9712151 2.9545586 -217.0159547 1.7450 258.1015
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35.0000 -217.0157778 -219.7549629 2.7391850 -217.0160021 1.7450 256.7779
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40.0000 -217.0155060 -219.6109840 2.5954781 -217.0160161 1.7450 255.7239
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45.0000 -217.0155758 -219.9336151 2.9180393 -217.0159071 1.7450 254.2058
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50.0000 -217.0162869 -219.6790348 2.6627479 -217.0159934 1.7450 254.2374
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55.0000 -222.8381132 -222.8381152 0.0000021 -222.7526926 1.4482 3.0956
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60.0000 -222.8381362 -222.8381362 0.0000000 -222.8381329 1.4438 0.0000
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65.0000 -222.8381363 -222.8381363 0.0000000 -222.8381363 1.4438 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -222.83813626458206 1.3224627483135143E-010
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