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_100.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 = 100 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: 100 10000
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main_MD> Size of nv and nvoiz: 100 10000
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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 = 100
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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> 0.12216169385952554 6.7209059141165706E-002 -3.5653648526169660E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31828691391655162 0.32529347683987486 0.30446886850400889 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) -3.41399 -1.68865 1.43466
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force_rgl> df(natom) 0.33828 -2.22507 0.69192
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preparo> THERMALIZATION PROCESS AT 305.28333790574817
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -256.27890532271687 4.3408840522537586 -260.61978937497065 3.7674061220652986E-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) 1.84419 0.73303 1.15578
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force_rgl> df(natom) 1.22835 -0.06661 0.20445
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -256.2788687 -260.1020202 3.8231515 -256.2782159 1.7973 298.1236
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10.0000 -256.2778368 -260.1192371 3.8414003 -256.2782698 1.7973 297.9389
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15.0000 -256.2785017 -260.0692388 3.7907370 -256.2782218 1.7973 298.0620
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20.0000 -256.2774619 -260.1010334 3.8235715 -256.2782689 1.7973 298.1640
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25.0000 -256.2780865 -259.7068874 3.4288009 -256.2783437 1.7973 298.4438
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30.0000 -256.2789964 -260.3339086 4.0549122 -256.2782483 1.7973 297.9365
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35.0000 -256.2777516 -259.8364897 3.5587381 -256.2783132 1.7973 297.3389
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40.0000 -256.2786789 -260.4752861 4.1966072 -256.2782997 1.7973 297.9056
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45.0000 -256.2789471 -260.3453785 4.0664314 -256.2782999 1.7973 298.5572
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50.0000 -256.2778334 -260.0698134 3.7919800 -256.2783197 1.7973 298.6962
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55.0000 -264.1473491 -264.1473491 0.0000000 -264.0570210 1.4362 3.2274
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60.0000 -264.1473491 -264.1473491 0.0000000 -264.1473491 1.4321 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -264.14734907859378 1.0111346436764400E-015
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