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_30.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 = 30 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: 30 3000
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main_MD> Size of nv and nvoiz: 30 3000
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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 = 30
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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> 7.7621852499344848E-002 -9.1310685594461441E-002 -0.26259998777326105 initial drift of cluster / NP1 for coalescence
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init> 0.40781963680426486 0.33542258916020323 0.23339240141304810 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8502944150906549E-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) 0.81196 2.69916 -2.15726
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force_rgl> df(natom) 1.12594 0.98620 1.34120
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preparo> THERMALIZATION PROCESS AT 298.58623418581431
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -72.524114938807728 0.79934628276427477 -73.323461221572003 3.7019944296320093E-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) 2.37107 0.14961 2.07088
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force_rgl> df(natom) 1.56855 0.79500 1.32454
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -72.5247751 -73.7225697 1.1977946 -72.5244099 1.6547 259.7544
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10.0000 -72.5250255 -73.5156037 0.9905782 -72.5244915 1.6547 259.4714
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15.0000 -72.5241874 -73.3669107 0.8427232 -72.5244398 1.6547 259.7970
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20.0000 -72.5241066 -73.5194130 0.9953065 -72.5243640 1.6547 252.4372
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25.0000 -72.5246558 -73.7340949 1.2094391 -72.5244288 1.6547 264.5047
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30.0000 -72.5244017 -73.6671114 1.1427097 -72.5243695 1.6547 262.4110
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35.0000 -72.5252637 -73.6280626 1.1027989 -72.5243995 1.6547 258.5117
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40.0000 -72.5241256 -73.6076540 1.0835285 -72.5243679 1.6547 262.5904
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45.0000 -72.5248473 -73.6691620 1.1443146 -72.5243739 1.6547 258.5406
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50.0000 -72.5242308 -73.5881748 1.0639440 -72.5243476 1.6547 254.0119
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55.0000 -74.6131117 -74.6131117 0.0000000 -74.5883402 1.4409 2.6231
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60.0000 -74.6131118 -74.6131118 0.0000000 -74.6131118 1.4383 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -74.613111805980765 4.7511580079147375E-011
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