68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_29.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 = 29 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: 29 2900
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main_MD> Size of nv and nvoiz: 29 2900
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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 = 29
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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> 8.4875685086083813E-002 -8.6971581684006163E-002 -0.24789115276019952 initial drift of cluster / NP1 for coalescence
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init> 0.42030384028507051 0.34642405065576937 0.23494992043163335 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9855264018878724E-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) 0.36879 -1.14680 -1.85296
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force_rgl> df(natom) -1.95608 -0.37558 0.73597
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preparo> THERMALIZATION PROCESS AT 343.65281510097077
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -69.404982833046219 1.0245571887589660 -70.429540021805181 3.8248366662820612E-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) -0.76364 -1.95280 -3.07104
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force_rgl> df(natom) 0.42194 -0.39918 0.01480
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -69.4047034 -70.3111427 0.9064393 -69.4054022 1.7104 323.1861
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10.0000 -69.4053391 -70.5673022 1.1619631 -69.4054365 1.7104 317.9829
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15.0000 -69.4057786 -70.7494250 1.3436465 -69.4053094 1.7104 320.5932
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20.0000 -69.4045740 -70.3004448 0.8958708 -69.4053920 1.7104 315.5142
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25.0000 -69.4048280 -70.5308956 1.1260676 -69.4054326 1.7104 326.6543
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30.0000 -69.4048549 -70.5629379 1.1580830 -69.4054133 1.7104 323.4065
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35.0000 -69.4056959 -70.6161641 1.2104683 -69.4053675 1.7104 319.2568
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40.0000 -69.4063775 -70.5186649 1.1122874 -69.4054081 1.7104 311.8610
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45.0000 -69.4057600 -70.7249748 1.3192148 -69.4053368 1.7104 310.6470
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50.0000 -69.4061714 -70.7344441 1.3282727 -69.4053751 1.7104 308.7049
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55.0000 -71.8033165 -71.8033195 0.0000030 -71.7601719 1.4609 3.2504
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60.0000 -71.8033467 -71.8033467 0.0000001 -71.8033400 1.4563 0.0002
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65.0000 -71.8033472 -71.8033472 0.0000000 -71.8033471 1.4563 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -71.803347229643705 9.3235845292706683E-008
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