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_77.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 = 77 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: 77 7700
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main_MD> Size of nv and nvoiz: 77 7700
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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 = 77
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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> 7.9577069690781918E-002 -3.8277429088343501E-002 -0.12682101629611253 initial drift of cluster / NP1 for coalescence
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init> 0.34492882325208191 0.35563800535984708 0.31055686514095265 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8903553911851299E-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) -1.49156 -0.07730 6.20240
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force_rgl> df(natom) -1.58467 -0.04985 -0.50202
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preparo> THERMALIZATION PROCESS AT 310.66183317723556
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -194.51010843362698 3.6972030067691932 -198.20731144039618 3.8135532203980335E-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) 0.39907 0.79950 0.53038
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force_rgl> df(natom) -1.59154 -1.59995 -1.99245
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -194.5075720 -197.6923610 3.1847891 -194.5078191 1.8035 344.2507
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10.0000 -194.5071362 -197.7663467 3.2592105 -194.5079555 1.8035 346.2170
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15.0000 -194.5088641 -198.2614445 3.7525804 -194.5079020 1.8035 346.1006
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20.0000 -194.5073921 -197.6964626 3.1890705 -194.5079681 1.8035 347.0261
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25.0000 -194.5080129 -197.9728769 3.4648640 -194.5078164 1.8035 342.3985
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30.0000 -194.5066125 -197.5126247 3.0060122 -194.5077411 1.8035 343.2772
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35.0000 -194.5060921 -197.5631228 3.0570306 -194.5077176 1.8035 343.0197
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40.0000 -194.5076186 -197.8640076 3.3563890 -194.5078065 1.8035 343.4834
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45.0000 -194.5081071 -197.8278600 3.3197529 -194.5077937 1.8035 342.6046
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50.0000 -194.5077622 -197.7681187 3.2603565 -194.5077790 1.8035 345.1303
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55.0000 -201.5840421 -201.5840421 0.0000000 -201.5005366 1.4172 3.8332
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60.0000 -201.5840421 -201.5840421 0.0000000 -201.5840421 1.4125 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -201.58404206689258 1.1727175061591389E-017
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