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_28.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 = 28 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: 28 2800
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main_MD> Size of nv and nvoiz: 28 2800
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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 = 28
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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> 6.8393295963215708E-002 -6.4800778928012087E-002 -0.25449226578940404 initial drift of cluster / NP1 for coalescence
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init> 0.42743628633909159 0.34454154782867918 0.24207732291497178 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8029644660455620E-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) -1.70659 2.42838 -2.64732
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force_rgl> df(natom) 0.15357 1.22263 -1.20674
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preparo> THERMALIZATION PROCESS AT 282.49499959401567
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -66.997632266030891 0.84733857194334505 -67.844970837974230 3.8028719743983178E-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) -0.27585 -0.32178 -0.26388
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force_rgl> df(natom) 0.57642 0.97702 0.34246
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -66.9973258 -67.9726733 0.9753475 -66.9978702 1.6920 292.8398
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10.0000 -66.9986679 -68.2246908 1.2260228 -66.9979330 1.6920 313.6403
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15.0000 -66.9971352 -67.9530779 0.9559427 -66.9979225 1.6920 311.7742
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20.0000 -66.9975955 -68.0837426 1.0861471 -66.9980363 1.6920 317.0322
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25.0000 -66.9979926 -68.0974616 1.0994690 -66.9979903 1.6920 316.6232
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30.0000 -66.9981904 -68.1571246 1.1589342 -66.9980152 1.6920 316.2177
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35.0000 -66.9973859 -67.9447825 0.9473966 -66.9979470 1.6920 316.4746
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40.0000 -66.9979358 -68.2453530 1.2474172 -66.9979402 1.6920 319.3128
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45.0000 -66.9977675 -67.9197382 0.9219707 -66.9980149 1.6920 315.9532
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50.0000 -66.9973355 -67.9617615 0.9644260 -66.9980097 1.6920 317.8218
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55.0000 -69.3858061 -69.3858061 0.0000000 -69.3509747 1.4369 4.0436
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60.0000 -69.3858061 -69.3858061 0.0000000 -69.3858061 1.4331 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -69.385806064712838 7.7764641060018487E-014
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