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_53.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 = 53 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: 53 5300
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main_MD> Size of nv and nvoiz: 53 5300
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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 = 53
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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> -1.4940002230070979E-002 -3.0115491745969093E-002 -2.5081484578926450E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28680675883517637 0.29824306311865079 0.29923963897384653 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8471768148725833E-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) -1.71991 1.15882 -2.23380
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force_rgl> df(natom) 0.76568 -1.52165 1.13566
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preparo> THERMALIZATION PROCESS AT 295.55338397220436
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -132.25528346031746 1.8138845492041116 -134.06916800952158 3.6778059656727719E-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) 1.25121 0.48739 0.06072
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force_rgl> df(natom) -3.02691 -3.59035 -0.06017
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -132.2573516 -134.7177587 2.4604071 -132.2563952 1.7076 311.6989
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10.0000 -132.2565978 -134.3057501 2.0491523 -132.2564227 1.7076 310.6825
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15.0000 -132.2570760 -134.4650294 2.2079534 -132.2563802 1.7076 312.0552
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20.0000 -132.2552927 -134.0087848 1.7534921 -132.2563824 1.7076 311.3446
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25.0000 -132.2562561 -134.4786304 2.2223742 -132.2563397 1.7076 311.3140
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30.0000 -132.2566751 -134.6201221 2.3634471 -132.2564104 1.7076 312.0379
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35.0000 -132.2563640 -134.4095248 2.1531608 -132.2564169 1.7076 310.4525
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40.0000 -132.2561971 -134.3364719 2.0802748 -132.2563825 1.7076 311.4384
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45.0000 -132.2556290 -134.1947734 1.9391444 -132.2564062 1.7076 312.8484
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50.0000 -132.2566642 -134.5321184 2.2754542 -132.2564100 1.7076 311.8623
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55.0000 -136.6335869 -136.6335869 0.0000000 -136.5837591 1.4009 3.5606
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60.0000 -136.6335869 -136.6335869 0.0000000 -136.6335869 1.3974 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -136.63358694518712 7.4915295178047988E-025
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