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_98.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 = 98 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: 98 9800
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main_MD> Size of nv and nvoiz: 98 9800
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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 = 98
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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> 7.0431991619708215E-002 -2.1227381689508360E-002 -8.2268408117035632E-002 initial drift of cluster / NP1 for coalescence
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init> 0.34201551471805808 0.35266730562735238 0.34427966164127333 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9206029980480502E-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) -0.39730 2.19521 -2.15013
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force_rgl> df(natom) 1.19255 0.56651 -0.27364
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preparo> THERMALIZATION PROCESS AT 319.60525309433228
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -250.45058138623216 3.9566735919040825 -254.40725497813625 3.8178565307468005E-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) 3.15995 4.86508 3.01944
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force_rgl> df(natom) 2.30127 1.01327 1.27895
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -250.4516727 -254.3237166 3.8720439 -250.4519661 1.8182 322.6175
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10.0000 -250.4522100 -254.4413910 3.9891810 -250.4517694 1.8182 322.0880
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15.0000 -250.4512080 -254.2123813 3.7611733 -250.4518633 1.8182 323.7207
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20.0000 -250.4514998 -254.6164256 4.1649258 -250.4518498 1.8182 323.6194
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25.0000 -250.4516945 -254.7834565 4.3317620 -250.4518107 1.8182 323.0091
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30.0000 -250.4518013 -254.4547053 4.0029040 -250.4517977 1.8182 323.2553
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35.0000 -250.4506255 -254.2728143 3.8221888 -250.4518061 1.8182 323.0266
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40.0000 -250.4510945 -254.5210457 4.0699512 -250.4518904 1.8182 323.7302
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45.0000 -250.4513088 -254.3912994 3.9399906 -250.4518811 1.8182 322.4063
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50.0000 -250.4512895 -254.3711393 3.9198499 -250.4518464 1.8182 323.1951
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55.0000 -258.8064864 -258.8064864 0.0000000 -258.7072129 1.4298 3.6808
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60.0000 -258.8064864 -258.8064864 0.0000000 -258.8064864 1.4252 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -258.80648636890930 7.6620409052357218E-019
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