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_92.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 = 92 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: 92 9200
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main_MD> Size of nv and nvoiz: 92 9200
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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 = 92
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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> 0.10185172505118963 -4.2316300062428279E-002 -0.10124543638765808 initial drift of cluster / NP1 for coalescence
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init> 0.33627036429110257 0.35201889151391780 0.34593505649642120 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8658042791461023E-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) -0.85294 0.94738 -3.66520
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force_rgl> df(natom) -0.31388 -1.25641 2.26454
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preparo> THERMALIZATION PROCESS AT 302.44958148551694
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -234.22503096748110 3.7403637409320729 -237.96539470841319 3.8341251831910212E-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) 1.03934 -1.44674 0.96052
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force_rgl> df(natom) -0.30897 -0.85259 -0.08225
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -234.2269268 -238.4431678 4.2162410 -234.2258495 1.8241 328.1297
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10.0000 -234.2278578 -238.8371766 4.6093188 -234.2257960 1.8241 328.8390
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15.0000 -234.2257621 -238.2154796 3.9897175 -234.2259406 1.8241 330.2255
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20.0000 -234.2251145 -238.1077470 3.8826325 -234.2258260 1.8241 328.8105
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25.0000 -234.2264775 -238.5767045 4.3502270 -234.2257870 1.8241 329.8501
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30.0000 -234.2252408 -237.8306400 3.6053992 -234.2258105 1.8241 328.9410
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35.0000 -234.2251021 -238.3053229 4.0802208 -234.2257250 1.8241 328.1231
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40.0000 -234.2253210 -238.0125667 3.7872458 -234.2258895 1.8241 329.7174
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45.0000 -234.2265825 -238.3242018 4.0976193 -234.2259245 1.8241 329.5573
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50.0000 -234.2259044 -238.0612967 3.8353922 -234.2259123 1.8241 329.6165
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55.0000 -242.2160109 -242.2160109 0.0000001 -242.1088073 1.4373 3.7022
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60.0000 -242.2160112 -242.2160112 0.0000000 -242.2160112 1.4320 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -242.21601122575441 3.7053224321524332E-012
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