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_81.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 = 81 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: 81 8100
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main_MD> Size of nv and nvoiz: 81 8100
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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 = 81
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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> 0.12919055123342763 5.5822583106365765E-002 -7.1867605210719179E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32371774593055536 0.35459193725350047 0.29839345069055018 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8093466611041273E-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) 0.17259 1.24587 -3.40100
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force_rgl> df(natom) -0.65110 -0.47593 0.24799
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preparo> THERMALIZATION PROCESS AT 283.69312216425453
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -206.77520926908664 3.1002512627946235 -209.87546053188126 3.6328556546835533E-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) -0.15397 0.01073 -0.93862
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force_rgl> df(natom) -1.34440 -2.12533 -0.40830
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -206.7738455 -209.6061463 2.8323008 -206.7742935 1.7187 276.4634
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10.0000 -206.7761271 -210.0037230 3.2275959 -206.7743838 1.7187 277.6592
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15.0000 -206.7742747 -209.6781588 2.9038841 -206.7744204 1.7187 277.7638
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20.0000 -206.7742620 -209.6206687 2.8464068 -206.7743373 1.7187 277.8455
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25.0000 -206.7745409 -209.6192694 2.8447285 -206.7744147 1.7187 277.5001
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30.0000 -206.7734055 -209.1765264 2.4031209 -206.7743996 1.7187 277.3549
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35.0000 -206.7743910 -209.5310282 2.7566372 -206.7744117 1.7187 277.1859
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40.0000 -206.7740683 -209.9366326 3.1625643 -206.7742609 1.7187 276.7047
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45.0000 -206.7736848 -209.5528407 2.7791559 -206.7744795 1.7187 277.4810
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50.0000 -206.7741906 -209.4741124 2.6999218 -206.7743378 1.7187 277.8140
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55.0000 -212.7421369 -212.7421369 0.0000000 -212.6671928 1.4039 3.2855
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60.0000 -212.7421369 -212.7421369 0.0000000 -212.7421369 1.3999 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -212.74213694275485 4.3855922948361428E-020
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