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_20.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 = 20 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: 20 2000
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main_MD> Size of nv and nvoiz: 20 2000
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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 = 20
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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> -8.4707561651332239E-002 -6.9838645691457660E-002 8.3457377505922643E-003 initial drift of cluster / NP1 for coalescence
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init> 0.37453726065292298 0.38197812476859372 0.28842550939081724 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9533344527633972E-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) 0.45342 0.05343 -0.79997
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force_rgl> df(natom) -1.16149 -0.55231 3.46420
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preparo> THERMALIZATION PROCESS AT 330.92002599123867
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -47.066306862432135 0.86501854822174717 -47.931325410653884 3.7314899627048718E-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) 3.28877 1.72321 0.78729
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force_rgl> df(natom) 0.05307 0.47130 0.34122
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -47.0659051 -47.7388493 0.6729442 -47.0663517 1.6196 289.5463
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10.0000 -47.0667133 -47.8180248 0.7513115 -47.0663985 1.6196 289.7246
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15.0000 -47.0665306 -47.8961991 0.8296685 -47.0663558 1.6196 287.1046
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20.0000 -47.0669204 -47.9279028 0.8609825 -47.0663860 1.6196 288.1608
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25.0000 -47.0666709 -47.8562468 0.7895760 -47.0663728 1.6196 290.3817
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30.0000 -47.0664632 -47.7441677 0.6777046 -47.0663248 1.6196 285.5638
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35.0000 -47.0666298 -47.8364123 0.7697825 -47.0663602 1.6196 285.3190
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40.0000 -47.0664598 -47.8248197 0.7583599 -47.0664188 1.6196 288.1757
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45.0000 -47.0665650 -47.7906577 0.7240927 -47.0664307 1.6196 286.4999
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50.0000 -47.0660382 -47.7693397 0.7033015 -47.0663768 1.6196 283.8382
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55.0000 -48.3616044 -48.3616045 0.0000000 -48.3452393 1.4461 2.6873
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60.0000 -48.3616049 -48.3616049 0.0000000 -48.3616048 1.4439 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -48.361604872225058 5.3410156835769143E-010
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