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_58.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 = 58 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: 58 5800
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main_MD> Size of nv and nvoiz: 58 5800
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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 = 58
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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> 0.17117510034349545 5.4789589811894676E-002 -9.4340592309845456E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31838523262087193 0.33132993437217251 0.26995100726401922 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8471768148725833E-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) -1.69062 -0.82174 -0.05318
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force_rgl> df(natom) -0.11553 -1.73694 0.99206
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preparo> THERMALIZATION PROCESS AT 296.58781680565124
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -145.34148274920983 2.4325288176974085 -147.77401156690723 3.6791963480015897E-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) 0.14336 0.56204 0.08771
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force_rgl> df(natom) -0.05109 -0.57502 -0.07264
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -145.3408653 -147.6231783 2.2823130 -145.3413351 1.7191 308.0802
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10.0000 -145.3409190 -147.8262761 2.4853571 -145.3414276 1.7191 308.6614
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15.0000 -145.3418811 -147.8397844 2.4979034 -145.3412538 1.7191 307.5656
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20.0000 -145.3416729 -147.7203858 2.3787129 -145.3414359 1.7191 308.4807
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25.0000 -145.3416565 -147.4881040 2.1464475 -145.3413789 1.7191 307.8224
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30.0000 -145.3403077 -147.4420084 2.1017007 -145.3414311 1.7191 307.6546
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35.0000 -145.3416532 -147.9585777 2.6169245 -145.3413611 1.7191 307.8395
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40.0000 -145.3420434 -147.6175278 2.2754844 -145.3413293 1.7191 308.4951
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45.0000 -145.3415233 -147.5619539 2.2204306 -145.3415108 1.7191 308.5744
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50.0000 -145.3415072 -147.5366682 2.1951610 -145.3413386 1.7191 307.3949
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55.0000 -150.0506046 -150.0506046 0.0000000 -149.9934332 1.4086 3.5347
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60.0000 -150.0506046 -150.0506046 0.0000000 -150.0506046 1.4048 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -150.05060463428543 3.7811392848229437E-025
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