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_21.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 = 21 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: 21 2100
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main_MD> Size of nv and nvoiz: 21 2100
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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 = 21
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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> -7.3287576670271359E-002 -4.3135673967826041E-002 2.3371530872706797E-002 initial drift of cluster / NP1 for coalescence
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init> 0.35931047414213685 0.37804966423326480 0.27920645050355952 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8440539439750602E-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) -1.08967 -0.32116 -3.08556
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force_rgl> df(natom) -1.74329 -1.18567 -1.56846
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preparo> THERMALIZATION PROCESS AT 296.97513615331576
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -49.372429183691956 0.68770169162491179 -50.060130875316865 3.7972164645687611E-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) 1.22012 2.44087 1.86022
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force_rgl> df(natom) -1.25474 -0.66911 -1.27621
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -49.3723596 -50.2100887 0.8377291 -49.3724751 1.6524 305.6411
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10.0000 -49.3723175 -50.1929716 0.8206541 -49.3725208 1.6524 299.5188
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15.0000 -49.3722847 -50.0738941 0.7016095 -49.3725529 1.6524 304.3256
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20.0000 -49.3723640 -50.2311117 0.8587477 -49.3724960 1.6524 293.5961
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25.0000 -49.3728750 -50.3206238 0.9477487 -49.3725194 1.6524 297.1540
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30.0000 -49.3728089 -50.1901821 0.8173732 -49.3725269 1.6524 305.1907
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35.0000 -49.3716630 -50.1179563 0.7462933 -49.3725361 1.6524 306.8340
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40.0000 -49.3729960 -50.2755368 0.9025408 -49.3725330 1.6524 304.1399
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45.0000 -49.3727845 -50.3254529 0.9526684 -49.3725350 1.6524 303.7605
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50.0000 -49.3726231 -50.2758303 0.9032072 -49.3724760 1.6524 301.7151
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55.0000 -50.9757239 -50.9757240 0.0000001 -50.9519769 1.4449 3.2158
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60.0000 -50.9757249 -50.9757249 0.0000000 -50.9757248 1.4418 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -50.975724922395621 6.4643748884334501E-012
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