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_91.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 = 91 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: 91 9100
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main_MD> Size of nv and nvoiz: 91 9100
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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 = 91
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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> 0.11182791380618670 -4.2123697051059776E-002 -0.11189401705050858 initial drift of cluster / NP1 for coalescence
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init> 0.33080940354864613 0.35588381815646486 0.33930445178148694 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8440539439750602E-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) -0.46596 -1.63909 -0.43632
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force_rgl> df(natom) -2.02346 0.36786 -0.79759
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preparo> THERMALIZATION PROCESS AT 295.01142390932608
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -232.57693084190831 3.6953608426598579 -236.27229168456816 3.7266024324102620E-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) 0.18552 0.13619 0.00941
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force_rgl> df(natom) -1.04198 -0.93931 -0.85555
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -232.5750897 -235.5409815 2.9658919 -232.5768253 1.7731 302.0636
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10.0000 -232.5769304 -236.0779349 3.5010045 -232.5767755 1.7731 301.6362
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15.0000 -232.5768988 -236.2254375 3.6485386 -232.5767949 1.7731 301.4448
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20.0000 -232.5772184 -236.1804719 3.6032535 -232.5767735 1.7731 302.0499
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25.0000 -232.5780395 -236.1998537 3.6218142 -232.5767856 1.7731 302.2578
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30.0000 -232.5769909 -236.2821956 3.7052047 -232.5768296 1.7731 302.4766
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35.0000 -232.5784453 -236.6524702 4.0740249 -232.5768639 1.7731 302.2666
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40.0000 -232.5769868 -236.1535382 3.5765514 -232.5768176 1.7731 301.4886
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45.0000 -232.5770085 -235.9200372 3.3430288 -232.5768508 1.7731 302.5511
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50.0000 -232.5763699 -236.1021879 3.5258181 -232.5767427 1.7731 300.5561
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55.0000 -239.8353009 -239.8353009 0.0000000 -239.7556775 1.4183 3.0902
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60.0000 -239.8353009 -239.8353009 0.0000000 -239.8353009 1.4144 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -239.83530088832697 2.3685691840582775E-015
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