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_15.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 = 15 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: 15 1500
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main_MD> Size of nv and nvoiz: 15 1500
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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 = 15
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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> -7.5785882040807925E-002 -1.4262039234125249E-002 1.0435243071424813E-002 initial drift of cluster / NP1 for coalescence
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init> 0.42391295112178012 0.34998943893770451 0.25916945264386038 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6943536297451667E-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) -2.51344 -10.53508 -0.19485
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force_rgl> df(natom) 2.37569 -0.32844 4.58560
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preparo> THERMALIZATION PROCESS AT 1186.7625612350314
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -28.892238051111025 1.8799634703926180 -30.772201521503643 6.0920160877075903E-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) -11.32278 -6.04989 -12.54625
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force_rgl> df(natom) 1.63676 0.26629 0.74234
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -28.8972319 -31.5648889 2.6676570 -28.8965038 2.5243 1366.6055
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10.0000 -28.8943010 -30.9307714 2.0364703 -28.8965164 2.5243 1399.2154
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15.0000 -28.8974916 -31.0004930 2.1030014 -28.8963314 2.5244 1340.7253
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20.0000 -28.8959686 -31.3951432 2.4991745 -28.8964500 2.5243 1364.0605
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25.0000 -28.9004449 -31.7882552 2.8878102 -28.8963352 2.5244 1383.6997
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30.0000 -28.8952784 -31.6685598 2.7732814 -28.8965462 2.5243 1450.4237
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35.0000 -28.8957780 -31.7563889 2.8606109 -28.8964222 2.5243 1387.1000
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40.0000 -28.8944664 -30.6967164 1.8022500 -28.8963824 2.5244 1367.3379
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45.0000 -28.8962926 -31.3952483 2.4989557 -28.8962012 2.5244 1284.3743
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50.0000 -28.8967695 -31.9697622 3.0729927 -28.8964578 2.5243 1333.4092
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55.0000 -35.0561439 -35.0561872 0.0000434 -34.7243333 1.5662 22.1671
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60.0000 -35.0565640 -35.0565640 0.0000000 -35.0565121 1.5115 0.0034
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65.0000 -35.0565641 -35.0565641 0.0000000 -35.0565641 1.5115 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -35.056564085876367 1.2272730734425878E-009
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