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_54.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 = 54 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: 54 5400
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main_MD> Size of nv and nvoiz: 54 5400
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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 = 54
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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> 8.8106967543403146E-004 -3.3528069190082652E-002 -1.8315642483108633E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29476175732112647 0.29333726472630817 0.29612432499910812 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8842476033571040E-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) 0.05760 -0.87627 -0.70649
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force_rgl> df(natom) -0.41068 -0.53357 -0.67415
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preparo> THERMALIZATION PROCESS AT 306.74130409096574
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -134.25839135450073 2.6013631944344051 -136.85975454893514 3.7686478868797704E-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) 1.19801 0.15903 0.41216
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force_rgl> df(natom) -0.66306 -0.46635 0.15091
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -134.2575204 -136.8494326 2.5919122 -134.2570790 1.7529 366.6289
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10.0000 -134.2563023 -136.8587499 2.6024476 -134.2570686 1.7529 367.8399
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15.0000 -134.2569247 -136.6672264 2.4103017 -134.2571382 1.7529 368.9633
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20.0000 -134.2579368 -137.4749153 3.2169785 -134.2571050 1.7529 367.5430
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25.0000 -134.2561792 -136.9465888 2.6904096 -134.2570298 1.7529 366.4946
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30.0000 -134.2572711 -136.8136752 2.5564042 -134.2571588 1.7529 369.0082
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35.0000 -134.2559483 -136.5622993 2.3063510 -134.2570516 1.7529 367.9499
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40.0000 -134.2574869 -136.9477253 2.6902384 -134.2569504 1.7529 367.2764
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45.0000 -134.2562930 -136.7691536 2.5128606 -134.2570855 1.7529 366.7276
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50.0000 -134.2563646 -136.7035344 2.4471698 -134.2572521 1.7529 369.1681
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55.0000 -139.5106644 -139.5106644 0.0000000 -139.4424756 1.3899 4.4316
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60.0000 -139.5106644 -139.5106644 0.0000000 -139.5106644 1.3852 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -139.51066438311420 7.2717908933117785E-025
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