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_47.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 = 47 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: 47 4700
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main_MD> Size of nv and nvoiz: 47 4700
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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 = 47
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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> -2.0857723891380190E-002 -0.13113558561404615 -9.5355438319586941E-002 initial drift of cluster / NP1 for coalescence
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init> 0.38119580775714801 0.35761995348719605 0.32779387028060086 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9115789716285898E-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) -1.11369 0.71897 -0.92773
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force_rgl> df(natom) -1.48049 0.28437 1.62815
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preparo> THERMALIZATION PROCESS AT 316.92242324782819
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -115.61895177180702 2.0275194476546625 -117.64647121946169 3.8257469397763724E-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) 0.88076 0.53216 0.52994
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force_rgl> df(natom) -0.68826 -0.33354 0.99511
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -115.6197914 -117.7957882 2.1759968 -115.6199356 1.7683 354.2807
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10.0000 -115.6205332 -117.6536015 2.0330684 -115.6198844 1.7683 352.7289
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15.0000 -115.6202746 -117.7836580 2.1633835 -115.6199497 1.7683 346.1402
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20.0000 -115.6191126 -117.5319912 1.9128786 -115.6199756 1.7683 351.7467
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25.0000 -115.6207014 -118.0914300 2.4707286 -115.6199730 1.7683 357.2215
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30.0000 -115.6200800 -118.0045315 2.3844516 -115.6200516 1.7683 357.5272
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35.0000 -115.6203556 -117.8894502 2.2690946 -115.6200338 1.7683 357.7309
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40.0000 -115.6194368 -117.6459217 2.0264849 -115.6199337 1.7683 351.6389
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45.0000 -115.6210283 -117.7028640 2.0818356 -115.6199925 1.7683 354.0214
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50.0000 -115.6195430 -117.7447015 2.1251585 -115.6199668 1.7683 352.1347
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55.0000 -120.1410293 -120.1410293 0.0000000 -120.0751712 1.4262 4.2870
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60.0000 -120.1410294 -120.1410294 0.0000000 -120.1410294 1.4212 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -120.14102936404345 3.2775771477784346E-014
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