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_85.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 = 85 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: 85 8500
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main_MD> Size of nv and nvoiz: 85 8500
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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 = 85
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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> 0.14063967509965369 5.6852321723828973E-002 -8.0133978753851628E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33419655458746850 0.34391193620013455 0.29439318604084119 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8061583825721946E-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) 0.36054 -0.95864 -1.10260
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force_rgl> df(natom) -0.23994 1.83592 0.67624
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preparo> THERMALIZATION PROCESS AT 283.99700994295080
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -216.96419897746972 3.1922144083231667 -220.15641338579289 3.6856302523550973E-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) -2.02791 -1.39219 -0.16557
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force_rgl> df(natom) 0.12294 0.67354 1.26331
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -216.9631597 -220.0629854 3.0998257 -216.9631186 1.7477 267.2395
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10.0000 -216.9636660 -219.8211479 2.8574820 -216.9631318 1.7477 265.5862
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15.0000 -216.9641889 -220.0345880 3.0703992 -216.9632098 1.7477 265.6789
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20.0000 -216.9626464 -219.5413824 2.5787360 -216.9632166 1.7477 267.2970
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25.0000 -216.9619919 -219.6551124 2.6931205 -216.9631930 1.7477 268.7054
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30.0000 -216.9629334 -220.0482062 3.0852728 -216.9632633 1.7477 267.6199
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35.0000 -216.9638972 -220.0151228 3.0512256 -216.9631918 1.7477 266.7007
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40.0000 -216.9629765 -219.8965694 2.9335928 -216.9633318 1.7477 268.2197
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45.0000 -216.9636192 -219.8730970 2.9094778 -216.9632236 1.7477 266.6505
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50.0000 -216.9634012 -219.8675568 2.9041557 -216.9631249 1.7477 265.3100
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55.0000 -223.0077746 -223.0077748 0.0000002 -222.9296862 1.4391 3.0106
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60.0000 -223.0077762 -223.0077762 0.0000000 -223.0077760 1.4350 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -223.00777617373399 9.0677701224887637E-010
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