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_96.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 = 96 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: 96 9600
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main_MD> Size of nv and nvoiz: 96 9600
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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 = 96
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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> 0.13679424034119117 7.0319350513725468E-002 -5.7029409236873128E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31930469672239442 0.32999636230362933 0.30174127707708148 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8719722439997878E-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) -0.17587 1.08417 0.28996
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force_rgl> df(natom) -0.01553 -3.14265 -0.05832
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preparo> THERMALIZATION PROCESS AT 303.60824192954016
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -245.07855866798724 4.0395859670347507 -249.11814463502199 3.8187363526316398E-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) 1.87717 -1.35462 0.75830
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force_rgl> df(natom) -0.85650 -0.59896 -2.14033
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -245.0770843 -248.9252319 3.8481476 -245.0782917 1.8183 316.8345
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10.0000 -245.0785823 -249.1533811 4.0747988 -245.0783434 1.8183 317.9601
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15.0000 -245.0775145 -248.9662822 3.8887677 -245.0784698 1.8183 318.7195
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20.0000 -245.0786996 -248.7146053 3.6359057 -245.0783003 1.8183 317.0136
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25.0000 -245.0786108 -249.0141010 3.9354901 -245.0783328 1.8183 317.4501
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30.0000 -245.0794840 -249.4248324 4.3453484 -245.0783256 1.8183 317.7800
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35.0000 -245.0773718 -248.9283258 3.8509540 -245.0783373 1.8183 317.3366
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40.0000 -245.0786935 -249.3364121 4.2577187 -245.0783048 1.8183 316.7167
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45.0000 -245.0783966 -249.0901709 4.0117743 -245.0783553 1.8183 317.8874
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50.0000 -245.0777869 -248.8610901 3.7833032 -245.0783349 1.8183 318.1863
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55.0000 -253.1824600 -253.1824600 0.0000000 -253.0853921 1.4364 3.6050
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60.0000 -253.1824600 -253.1824600 0.0000000 -253.1824600 1.4317 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -253.18246000866193 2.7483410576711775E-016
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