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_99.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 = 99 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: 99 9900
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main_MD> Size of nv and nvoiz: 99 9900
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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 = 99
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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> 6.7492436835652786E-002 -2.6216994835201450E-002 -8.8075057840227858E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33940762881737829 0.35154484106659434 0.34410637304023162 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) 1.01683 0.20260 1.73706
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force_rgl> df(natom) 1.97251 -3.03719 0.29677
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preparo> THERMALIZATION PROCESS AT 302.83672515485188
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -253.95958947936205 3.0522850911227271 -257.01187457048479 3.7370769243427488E-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) -1.26033 -0.83733 -1.22128
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force_rgl> df(natom) -1.14754 -2.67330 -0.88992
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -253.9625772 -257.6967975 3.7342203 -253.9617312 1.7798 291.7082
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10.0000 -253.9630425 -257.9649667 4.0019243 -253.9617952 1.7798 291.4650
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15.0000 -253.9617627 -257.8281713 3.8664086 -253.9616997 1.7798 291.7258
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20.0000 -253.9628275 -257.5719153 3.6090879 -253.9617063 1.7798 289.9227
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25.0000 -253.9613564 -257.6756392 3.7142828 -253.9617093 1.7798 288.6930
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30.0000 -253.9596178 -257.2235296 3.2639118 -253.9615924 1.7798 288.6097
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35.0000 -253.9607318 -257.6376282 3.6768963 -253.9615973 1.7798 287.6077
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40.0000 -253.9621228 -257.8892267 3.9271039 -253.9615809 1.7798 287.7086
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45.0000 -253.9616390 -257.8326042 3.8709651 -253.9614763 1.7798 286.8107
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50.0000 -253.9610752 -257.3542848 3.3932096 -253.9616242 1.7798 289.0314
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55.0000 -261.5437395 -261.5437398 0.0000003 -261.4445809 1.4301 3.1631
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60.0000 -261.5437407 -261.5437407 0.0000000 -261.5437406 1.4255 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -261.54374074519092 3.7093660156073060E-010
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