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_83.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 = 83 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: 83 8300
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main_MD> Size of nv and nvoiz: 83 8300
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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 = 83
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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> 9.5829829220592647E-002 -5.6418310254194123E-002 -0.11931003819599367 initial drift of cluster / NP1 for coalescence
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init> 0.33924202011426197 0.35464722191078912 0.32770419802420836 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) 0.79995 0.98986 -1.39577
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force_rgl> df(natom) 1.65257 -2.30616 2.21968
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preparo> THERMALIZATION PROCESS AT 303.51177089605829
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -210.17524390151513 3.5631890096335121 -213.73843291114864 3.8459175016404697E-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) -0.94906 -0.28597 -0.30265
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force_rgl> df(natom) 1.78757 0.88242 0.57549
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -210.1753896 -213.9226378 3.7472482 -210.1754282 1.8223 330.5673
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10.0000 -210.1740396 -213.4272762 3.2532366 -210.1754004 1.8223 330.3584
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15.0000 -210.1754277 -213.5767113 3.4012836 -210.1754009 1.8223 326.7702
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20.0000 -210.1751930 -213.5116391 3.3364461 -210.1754138 1.8223 331.0576
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25.0000 -210.1743823 -213.5452149 3.3708326 -210.1754137 1.8223 329.4484
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30.0000 -210.1753640 -213.6992703 3.5239063 -210.1753792 1.8223 329.3089
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35.0000 -210.1751396 -213.7605166 3.5853771 -210.1754752 1.8223 328.2407
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40.0000 -210.1762196 -213.8481062 3.6718866 -210.1754192 1.8223 330.3518
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45.0000 -210.1752618 -213.5702336 3.3949718 -210.1755215 1.8223 328.3439
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50.0000 -210.1758598 -213.8355775 3.6597177 -210.1753421 1.8223 325.9624
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55.0000 -217.3911643 -217.3911646 0.0000003 -217.2976155 1.4480 3.5707
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60.0000 -217.3911689 -217.3911689 0.0000000 -217.3911681 1.4431 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -217.39116890425942 1.7262861817728931E-007
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