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_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> 0.17133940444081239 5.3674964689547709E-002 -0.13048032344961391 initial drift of cluster / NP1 for coalescence
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init> 0.32734154502782120 0.30222809887796620 0.28533433474572201 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9055392125450796E-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) 1.39517 0.61958 -0.78859
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force_rgl> df(natom) -0.22048 -0.32570 -1.00354
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preparo> THERMALIZATION PROCESS AT 315.62032563597131
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -126.28902982505413 2.4846663182718096 -128.77369614332594 3.7863577888531025E-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) 1.03446 2.30356 0.96145
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force_rgl> df(natom) -0.57881 -1.00021 -0.84310
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -126.2868968 -128.5486524 2.2617556 -126.2868726 1.7570 333.6678
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10.0000 -126.2866957 -128.2391575 1.9524618 -126.2867574 1.7570 332.6686
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15.0000 -126.2868098 -128.6425185 2.3557087 -126.2868814 1.7570 337.7967
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20.0000 -126.2867706 -128.4130037 2.1262331 -126.2868698 1.7570 340.9063
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25.0000 -126.2857537 -128.3248751 2.0391214 -126.2867070 1.7570 331.3525
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30.0000 -126.2868765 -128.8408746 2.5539982 -126.2867541 1.7570 332.1853
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35.0000 -126.2874370 -128.5575740 2.2701370 -126.2868523 1.7570 333.5259
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40.0000 -126.2866793 -128.3585229 2.0718437 -126.2868966 1.7570 335.8431
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45.0000 -126.2866614 -128.4091390 2.1224776 -126.2868374 1.7570 330.5489
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50.0000 -126.2881565 -128.8087315 2.5205750 -126.2867675 1.7570 334.8944
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55.0000 -130.8371818 -130.8371864 0.0000046 -130.7464459 1.4327 3.3436
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60.0000 -130.8372064 -130.8372064 0.0000000 -130.8372051 1.4261 0.0000
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65.0000 -130.8372064 -130.8372064 0.0000000 -130.8372064 1.4261 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -130.83720636102703 1.5474394883345796E-019
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