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_74.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 = 74 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: 74 7400
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main_MD> Size of nv and nvoiz: 74 7400
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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 = 74
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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> 0.16249733077133946 3.1486726307289777E-002 -7.1928786866686120E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31580184093729735 0.34569779541739182 0.27900767721332248 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) 0.61583 -1.02870 -1.93239
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force_rgl> df(natom) 0.55623 0.40978 2.25957
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preparo> THERMALIZATION PROCESS AT 296.32462235599121
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -186.07351299486930 3.6010741977618088 -189.67458719263112 3.8734979066109963E-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) -0.99925 0.10579 -0.15871
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force_rgl> df(natom) -0.73782 -0.46562 0.36290
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -186.0727261 -189.6574335 3.5847074 -186.0720015 1.8284 380.7455
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10.0000 -186.0711655 -189.6193992 3.5482337 -186.0719785 1.8284 377.7749
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15.0000 -186.0714794 -189.4814503 3.4099709 -186.0720227 1.8284 379.0794
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20.0000 -186.0720023 -189.6311081 3.5591058 -186.0718932 1.8284 377.3498
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25.0000 -186.0739692 -189.9885287 3.9145595 -186.0719890 1.8284 378.9068
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30.0000 -186.0708474 -189.4683288 3.3974814 -186.0719760 1.8284 378.8600
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35.0000 -186.0712348 -189.5696763 3.4984415 -186.0718614 1.8284 377.5584
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40.0000 -186.0720672 -189.7491331 3.6770659 -186.0718937 1.8284 377.9768
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45.0000 -186.0716847 -189.7678565 3.6961718 -186.0718722 1.8284 377.7487
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50.0000 -186.0714012 -189.3919077 3.3205065 -186.0718944 1.8284 376.4384
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55.0000 -193.4018549 -193.4018549 0.0000000 -193.3020081 1.4182 4.3664
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60.0000 -193.4018549 -193.4018549 0.0000000 -193.4018549 1.4126 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -193.40185490616983 7.5189560237457501E-016
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