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_48.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 = 48 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: 48 4800
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main_MD> Size of nv and nvoiz: 48 4800
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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 = 48
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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> -2.0063130891128839E-002 -1.2212685546787819E-002 -1.8621404329330460E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30435104968986321 0.30959831231719942 0.29764809298004619 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8346534378327240E-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) -2.28946 -1.96290 -1.26165
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force_rgl> df(natom) 0.40134 -0.31506 -5.38303
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preparo> THERMALIZATION PROCESS AT 290.18190386864171
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -119.03095783803394 1.6703470228439912 -120.70130486087794 3.7045936844947868E-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) -0.33169 0.11932 -0.23153
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force_rgl> df(natom) -0.97153 -1.06645 -2.92355
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -119.0315342 -120.6730474 1.6415133 -119.0318431 1.7087 291.9921
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10.0000 -119.0321919 -121.1266770 2.0944851 -119.0318025 1.7087 294.2719
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15.0000 -119.0322124 -120.9187580 1.8865456 -119.0318922 1.7087 292.1503
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20.0000 -119.0320614 -120.7920959 1.7600344 -119.0318703 1.7087 289.9066
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25.0000 -119.0321560 -120.8855401 1.8533841 -119.0318760 1.7087 297.9602
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30.0000 -119.0318610 -120.8463377 1.8144768 -119.0318324 1.7087 293.3933
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35.0000 -119.0326054 -121.1328464 2.1002409 -119.0318446 1.7087 294.4445
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40.0000 -119.0316507 -120.8099471 1.7782964 -119.0319357 1.7087 293.8717
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45.0000 -119.0312787 -120.7180879 1.6868092 -119.0319737 1.7087 292.4301
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50.0000 -119.0322423 -120.8663017 1.8340594 -119.0319019 1.7087 290.4747
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55.0000 -122.6934100 -122.6934101 0.0000001 -122.6180251 1.4372 3.3525
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60.0000 -122.6934110 -122.6934110 0.0000000 -122.6934109 1.4315 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -122.69341100749716 7.4995999309485068E-009
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