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_88.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 = 88 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: 88 8800
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main_MD> Size of nv and nvoiz: 88 8800
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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 = 88
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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> 2.6136050204701566E-002 -2.6518933448312122E-002 7.2385443682344300E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27947883919035421 0.31195396972852357 0.30270661282995154 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9325694876414013E-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) 2.66756 -0.28695 -0.21002
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force_rgl> df(natom) 3.10433 0.79671 0.46159
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preparo> THERMALIZATION PROCESS AT 322.67123148000849
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -223.09430935783143 4.5936508496585367 -227.68796020748997 3.8807006807418639E-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) -1.11532 -0.90691 0.26684
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force_rgl> df(natom) -0.36112 -1.59908 -1.66695
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -223.0936123 -227.0619751 3.9683629 -223.0933687 1.8452 359.7573
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10.0000 -223.0934179 -227.3436906 4.2502727 -223.0933526 1.8452 359.5702
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15.0000 -223.0950101 -227.5931691 4.4981590 -223.0935433 1.8452 360.1333
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20.0000 -223.0929046 -227.1439672 4.0510627 -223.0934231 1.8452 358.9461
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25.0000 -223.0926964 -227.0954003 4.0027038 -223.0933264 1.8452 360.3494
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30.0000 -223.0928575 -227.0385483 3.9456908 -223.0933326 1.8452 358.7878
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35.0000 -223.0944756 -227.3651426 4.2706670 -223.0933916 1.8452 360.7610
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40.0000 -223.0943553 -226.8662711 3.7719159 -223.0932835 1.8452 357.7270
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45.0000 -223.0941622 -227.3119912 4.2178290 -223.0932914 1.8452 358.2024
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50.0000 -223.0924313 -227.1942461 4.1018147 -223.0933115 1.8452 359.9204
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55.0000 -231.4874732 -231.4874732 0.0000000 -231.4027955 1.4252 3.7966
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60.0000 -231.4874732 -231.4874732 0.0000000 -231.4874732 1.4209 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -231.48747318215140 3.7235572268706386E-013
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