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_66.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 = 66 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: 66 6600
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main_MD> Size of nv and nvoiz: 66 6600
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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 = 66
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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> 3.6241124567119698E-002 -2.6803920504576050E-002 5.3076677481693244E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27459172162924705 0.31440891309046987 0.29988626277224761 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8029644660455620E-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) -2.67027 1.07971 0.20343
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force_rgl> df(natom) 0.45944 1.10582 -0.34972
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preparo> THERMALIZATION PROCESS AT 282.95567448971940
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -167.05891082611564 1.3685049540278191 -168.42741578014346 3.6151131287556250E-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) 1.30062 0.86004 0.83728
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force_rgl> df(natom) 0.59903 -0.41803 0.07979
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -167.0605775 -169.2541101 2.1935325 -167.0606382 1.6924 244.9357
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10.0000 -167.0611896 -169.2566232 2.1954336 -167.0607161 1.6924 251.5459
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15.0000 -167.0603477 -169.0964974 2.0361498 -167.0606565 1.6924 250.6644
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20.0000 -167.0606058 -169.4056483 2.3450425 -167.0607251 1.6924 251.1474
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25.0000 -167.0599611 -168.9417765 1.8818154 -167.0606506 1.6924 249.1388
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30.0000 -167.0613650 -169.4764533 2.4150884 -167.0607008 1.6924 246.1477
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35.0000 -167.0617386 -169.5230091 2.4612704 -167.0606171 1.6924 247.6347
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40.0000 -167.0607585 -169.0421945 1.9814360 -167.0607002 1.6924 246.4376
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45.0000 -167.0599314 -168.8360749 1.7761434 -167.0606051 1.6924 242.3307
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50.0000 -167.0605628 -169.0621828 2.0016200 -167.0606624 1.6924 245.0405
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55.0000 -171.4538777 -171.4538777 0.0000000 -171.4035476 1.4265 2.9213
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60.0000 -171.4538777 -171.4538777 0.0000000 -171.4538777 1.4234 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -171.45387774408360 6.2382063224669142E-021
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