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_52.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 = 52 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: 52 5200
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main_MD> Size of nv and nvoiz: 52 5200
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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 = 52
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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> -1.1614920536167972E-002 -0.13466616550870961 -0.12119873146344090 initial drift of cluster / NP1 for coalescence
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init> 0.36917902247406176 0.35933513316274290 0.32666721903150892 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) -2.13307 0.23419 -1.20367
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force_rgl> df(natom) 0.05434 1.04059 -0.25414
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preparo> THERMALIZATION PROCESS AT 312.68057453197025
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -128.59134994176043 2.4913941262637143 -131.08274406802414 3.8337667458099360E-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) -3.47002 -0.80984 -0.76311
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force_rgl> df(natom) 1.36400 1.29755 0.07196
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -128.5920996 -131.2075465 2.6154468 -128.5925721 1.7807 373.5114
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10.0000 -128.5915989 -130.7672384 2.1756396 -128.5925364 1.7807 374.3465
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15.0000 -128.5929365 -131.2617838 2.6688473 -128.5925710 1.7807 375.7174
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20.0000 -128.5939769 -131.4437693 2.8497924 -128.5926477 1.7806 374.2744
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25.0000 -128.5927197 -131.0426789 2.4499591 -128.5924878 1.7807 374.4683
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30.0000 -128.5924696 -131.1759739 2.5835043 -128.5925734 1.7807 373.3304
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35.0000 -128.5921630 -131.0544376 2.4622746 -128.5925078 1.7807 372.6833
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40.0000 -128.5921945 -131.2016337 2.6094392 -128.5925395 1.7807 373.2020
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45.0000 -128.5928276 -130.9133869 2.3205593 -128.5924681 1.7807 373.3882
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50.0000 -128.5927455 -131.3071563 2.7144108 -128.5926187 1.7807 372.9406
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55.0000 -133.7537579 -133.7537579 0.0000000 -133.6909836 1.4147 4.3196
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60.0000 -133.7537579 -133.7537579 0.0000000 -133.7537579 1.4102 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -133.75375786600083 1.2893788662971055E-024
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