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_58.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 = 58 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: 58 5800
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main_MD> Size of nv and nvoiz: 58 5800
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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 = 58
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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> 3.8225718752855922E-002 -3.4480172564407989E-002 7.6675466892298077E-003 initial drift of cluster / NP1 for coalescence
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init> 0.29954889801815587 0.28270839461529701 0.29577820402154537 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8688908061180978E-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) 1.59103 1.81448 -0.50717
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force_rgl> df(natom) -0.46311 1.98048 0.37758
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preparo> THERMALIZATION PROCESS AT 301.57098100113035
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -145.11970820541219 2.4379410113595337 -147.55764921677172 3.7121680810582580E-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) -3.10735 -3.10432 -2.20706
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force_rgl> df(natom) -2.38786 -1.08643 -1.08227
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -145.1200259 -147.7055255 2.5854996 -145.1195986 1.7339 321.0122
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10.0000 -145.1196052 -147.6996374 2.5800322 -145.1196032 1.7339 323.0939
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15.0000 -145.1193931 -147.3457105 2.2263174 -145.1197274 1.7339 322.6950
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20.0000 -145.1199581 -147.7015856 2.5816275 -145.1197357 1.7339 322.9792
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25.0000 -145.1205941 -147.6695647 2.5489705 -145.1195789 1.7339 321.6566
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30.0000 -145.1196497 -147.4554104 2.3357607 -145.1196551 1.7339 323.7697
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35.0000 -145.1213336 -148.0224258 2.9010922 -145.1196251 1.7339 319.5567
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40.0000 -145.1197152 -147.5196386 2.3999235 -145.1197313 1.7339 321.0014
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45.0000 -145.1196112 -147.5455810 2.4259698 -145.1197034 1.7339 322.0635
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50.0000 -145.1196978 -147.4276870 2.3079892 -145.1196168 1.7339 319.9563
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55.0000 -149.8098984 -149.8098984 0.0000000 -149.7487407 1.4250 3.4635
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60.0000 -149.8098984 -149.8098984 0.0000000 -149.8098984 1.4209 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -149.80989841512900 1.6647264647747391E-017
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