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_53.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 = 53 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: 53 5300
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main_MD> Size of nv and nvoiz: 53 5300
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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 = 53
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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> 0.16027024081828903 4.7585406507864518E-002 -0.11288786836092989 initial drift of cluster / NP1 for coalescence
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init> 0.33086366193937661 0.31761569150196001 0.28290301210292468 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9971039134319452E-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) -0.26257 -0.60205 0.39747
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force_rgl> df(natom) -0.07662 0.76496 -1.81782
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preparo> THERMALIZATION PROCESS AT 346.72821666525465
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -130.69129491247361 3.3555832812928461 -134.04687819376645 3.9050879975610511E-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) 0.08344 -0.42038 -0.00219
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force_rgl> df(natom) 1.82039 2.28265 2.04125
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -130.6910178 -133.7746373 3.0836194 -130.6905252 1.8186 418.1572
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10.0000 -130.6898538 -133.3702076 2.6803538 -130.6905596 1.8186 414.3431
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15.0000 -130.6899372 -133.5226866 2.8327494 -130.6904637 1.8186 413.8824
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20.0000 -130.6905848 -133.5256371 2.8350522 -130.6905407 1.8186 416.8624
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25.0000 -130.6891028 -133.3330778 2.6439750 -130.6905039 1.8186 417.4986
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30.0000 -130.6900203 -133.3668776 2.6768573 -130.6904258 1.8186 416.5343
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35.0000 -130.6904532 -133.2837398 2.5932866 -130.6905341 1.8186 415.3106
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40.0000 -130.6910169 -133.4802358 2.7892189 -130.6905477 1.8186 415.1418
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45.0000 -130.6909301 -133.5735374 2.8826072 -130.6904287 1.8186 416.2972
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50.0000 -130.6895219 -133.6097845 2.9202627 -130.6904963 1.8186 416.7383
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55.0000 -136.6335869 -136.6335869 0.0000000 -136.5612580 1.4025 4.7031
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60.0000 -136.6335869 -136.6335869 0.0000000 -136.6335869 1.3974 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -136.63358694518718 9.2374195714090330E-027
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