68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_77.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 = 77 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: 77 7700
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main_MD> Size of nv and nvoiz: 77 7700
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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 = 77
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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> 1.7656185356046940E-002 2.6661881588584502E-003 7.9289984272141734E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27201024086830300 0.31985011111999068 0.30806572464588206 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) -0.70057 -1.77201 0.14260
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force_rgl> df(natom) 2.50971 1.80229 -1.80613
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preparo> THERMALIZATION PROCESS AT 303.14366925883780
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -195.23891538638856 3.2395452241194662 -198.47846061050802 3.7287727151883528E-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) 0.40398 0.01484 -0.36362
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force_rgl> df(natom) -1.09949 -0.66748 -0.99447
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -195.2409008 -198.3192143 3.0783135 -195.2394350 1.7631 289.2945
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10.0000 -195.2388710 -197.9738056 2.7349346 -195.2395100 1.7631 290.8919
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15.0000 -195.2421819 -198.6034807 3.3612988 -195.2395294 1.7631 291.5533
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20.0000 -195.2396935 -198.2461382 3.0064448 -195.2395398 1.7631 290.0028
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25.0000 -195.2402847 -198.1122318 2.8719471 -195.2394214 1.7631 289.8701
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30.0000 -195.2404795 -198.4611493 3.2206698 -195.2395978 1.7631 290.9666
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35.0000 -195.2385671 -198.0632230 2.8246559 -195.2395354 1.7631 290.8927
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40.0000 -195.2396808 -198.2133924 2.9737116 -195.2394835 1.7631 292.3338
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45.0000 -195.2397367 -198.1493957 2.9096590 -195.2396127 1.7631 291.1068
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50.0000 -195.2393265 -197.9230182 2.6836917 -195.2394513 1.7631 288.9928
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55.0000 -201.1562687 -201.1562885 0.0000197 -201.0776298 1.4405 3.3442
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60.0000 -201.1565041 -201.1565043 0.0000002 -201.1564585 1.4362 0.0003
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65.0000 -201.1565072 -201.1565073 0.0000000 -201.1565064 1.4362 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -201.15650724444563 9.3253068670745505E-007
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