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_14.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 = 14 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: 14 1400
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main_MD> Size of nv and nvoiz: 14 1400
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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 = 14
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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> -0.23198686495993673 -6.2391739206651052E-002 -0.28414287114748149 initial drift of cluster / NP1 for coalescence
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init> 0.32343094401615186 0.43254753467981821 0.23384172384944066 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8627126377858338E-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) -0.15336 0.18504 -1.08734
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force_rgl> df(natom) 3.79958 -1.39244 4.02974
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preparo> THERMALIZATION PROCESS AT 299.31055414704502
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -31.848905811257097 0.57776044827335260 -32.426666259530450 3.9133230897494409E-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) -0.10728 -2.28564 -0.84107
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force_rgl> df(natom) -2.31905 -0.16204 -1.58752
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -31.8487464 -32.2654436 0.4166973 -31.8488965 1.6270 284.8650
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10.0000 -31.8487255 -32.3289051 0.4801795 -31.8490035 1.6270 306.1748
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15.0000 -31.8487882 -32.4446838 0.5958956 -31.8489707 1.6270 302.0310
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20.0000 -31.8491535 -32.3521140 0.5029605 -31.8490244 1.6270 304.9285
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25.0000 -31.8486052 -32.4047997 0.5561945 -31.8490178 1.6270 303.3031
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30.0000 -31.8489614 -32.3280549 0.4790935 -31.8490166 1.6270 303.3368
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35.0000 -31.8489378 -32.3902034 0.5412657 -31.8489633 1.6270 288.0759
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40.0000 -31.8486041 -32.2451205 0.3965164 -31.8490536 1.6270 304.8930
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45.0000 -31.8486789 -32.3829091 0.5342302 -31.8489666 1.6270 299.7965
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50.0000 -31.8493404 -32.4418885 0.5925481 -31.8489966 1.6270 304.7494
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55.0000 -32.9653430 -32.9653430 0.0000000 -32.9532467 1.4369 3.2102
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60.0000 -32.9653430 -32.9653430 0.0000000 -32.9653430 1.4348 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -32.965342989405997 5.3273659635582454E-027
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