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_68.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 = 68 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: 68 6800
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main_MD> Size of nv and nvoiz: 68 6800
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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 = 68
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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> 0.15363953055293386 6.1286552531066130E-002 -7.5756449815484253E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32047398514554848 0.32725708741413628 0.26999420585325457 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9085614812365279E-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) -3.39003 1.07074 0.31108
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force_rgl> df(natom) 1.41248 0.08803 1.54047
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preparo> THERMALIZATION PROCESS AT 316.63665598370494
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -171.86839278957842 2.7353980643860938 -174.60379085396451 3.6648683339889093E-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) 0.18549 -1.59255 0.65975
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force_rgl> df(natom) 0.97001 1.72495 0.43761
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -171.8666767 -174.0466824 2.1800057 -171.8679602 1.7246 295.2723
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10.0000 -171.8676047 -174.5338005 2.6661958 -171.8679924 1.7246 295.9780
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15.0000 -171.8694159 -174.5339790 2.6645631 -171.8679385 1.7246 295.5583
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20.0000 -171.8672237 -174.3167045 2.4494809 -171.8679956 1.7246 296.3854
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25.0000 -171.8665946 -174.2893622 2.4227676 -171.8679877 1.7246 296.7134
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30.0000 -171.8678113 -174.5185276 2.6507163 -171.8680476 1.7246 296.7753
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35.0000 -171.8679650 -174.4413751 2.5734101 -171.8679923 1.7246 296.7269
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40.0000 -171.8688682 -174.7661781 2.8973099 -171.8680424 1.7246 297.8138
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45.0000 -171.8684000 -174.6936855 2.8252855 -171.8680268 1.7246 296.5402
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50.0000 -171.8674860 -174.3311538 2.4636679 -171.8679962 1.7246 296.2956
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55.0000 -177.1602617 -177.1602617 0.0000000 -177.0919139 1.4111 3.2691
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60.0000 -177.1602617 -177.1602617 0.0000000 -177.1602617 1.4070 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -177.16026173129956 7.4266422747777064E-016
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