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_56.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 = 56 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: 56 5600
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main_MD> Size of nv and nvoiz: 56 5600
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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 = 56
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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> 2.9262881361253181E-002 -4.2383091655394320E-002 4.0487454716061477E-003 initial drift of cluster / NP1 for coalescence
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init> 0.30646721451176606 0.28510467892171193 0.30293342957592267 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9503815645251655E-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) 0.66010 0.33455 1.74454
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force_rgl> df(natom) 1.25203 1.76072 -1.49954
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preparo> THERMALIZATION PROCESS AT 329.97277978727044
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -139.71986591711249 2.6482552941105815 -142.36812121122307 3.7329472283873779E-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) -2.26664 -2.23574 -3.41462
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force_rgl> df(natom) 1.71266 1.67379 1.72147
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -139.7193065 -141.9893700 2.2700635 -139.7195435 1.7408 337.8724
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10.0000 -139.7183870 -141.8008162 2.0824292 -139.7194981 1.7408 334.3968
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15.0000 -139.7187808 -142.0753420 2.3565612 -139.7195019 1.7408 331.0947
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20.0000 -139.7182528 -141.7559626 2.0377098 -139.7196298 1.7408 336.8704
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25.0000 -139.7201643 -141.9978295 2.2776652 -139.7196824 1.7408 338.1279
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30.0000 -139.7191072 -142.0541346 2.3350274 -139.7196361 1.7408 339.4027
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35.0000 -139.7191105 -141.8853275 2.1662169 -139.7196167 1.7408 338.1214
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40.0000 -139.7199250 -142.1954620 2.4755370 -139.7195171 1.7408 331.1623
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45.0000 -139.7198449 -142.1905977 2.4707527 -139.7194888 1.7408 332.4559
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50.0000 -139.7182786 -141.7569118 2.0386332 -139.7195180 1.7408 334.6139
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55.0000 -144.6314566 -144.6314566 0.0000000 -144.5662098 1.4097 4.1587
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60.0000 -144.6314566 -144.6314566 0.0000000 -144.6314566 1.4052 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -144.63145655404924 9.8702803256732883E-019
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