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_51.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 = 51 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: 51 5100
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main_MD> Size of nv and nvoiz: 51 5100
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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 = 51
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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> -1.1452194864278434E-002 -0.13409105198222795 -0.10447592984562035 initial drift of cluster / NP1 for coalescence
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init> 0.37641644989479500 0.36636372079794877 0.31853054973501499 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9085614812365279E-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) 1.17826 -0.36432 0.68196
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force_rgl> df(natom) -2.21748 2.01441 1.36525
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preparo> THERMALIZATION PROCESS AT 315.39369344520424
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -126.52154076776355 1.8329327788788172 -128.35447354664237 3.7504564096799018E-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) -0.79438 0.11412 -0.17698
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force_rgl> df(natom) -0.84788 -1.38928 -0.83990
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -126.5230561 -128.7831885 2.2601324 -126.5223492 1.7399 319.8979
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10.0000 -126.5228764 -128.9350639 2.4121875 -126.5225235 1.7399 321.8075
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15.0000 -126.5216473 -128.4230611 1.9014138 -126.5225123 1.7399 322.8773
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20.0000 -126.5238405 -128.9279447 2.4041042 -126.5225120 1.7399 322.8941
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25.0000 -126.5247484 -129.1347887 2.6100403 -126.5226077 1.7399 323.9798
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30.0000 -126.5220938 -128.6684759 2.1463820 -126.5225695 1.7399 322.3939
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35.0000 -126.5232684 -128.6953834 2.1721150 -126.5225978 1.7399 324.0156
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40.0000 -126.5231281 -128.7629933 2.2398653 -126.5225766 1.7399 322.8087
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45.0000 -126.5220354 -128.5459091 2.0238737 -126.5225037 1.7399 321.8206
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50.0000 -126.5225720 -128.7633863 2.2408143 -126.5225014 1.7399 323.8474
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55.0000 -130.9141019 -130.9141019 0.0000000 -130.8635397 1.4242 3.5562
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60.0000 -130.9141019 -130.9141019 0.0000000 -130.9141019 1.4205 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -130.91410190787315 2.3613408518886856E-024
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