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_70.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 = 70 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: 70 7000
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main_MD> Size of nv and nvoiz: 70 7000
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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 = 70
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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> 6.2710643293286031E-002 -6.2678868913078084E-002 -0.12214158632829566 initial drift of cluster / NP1 for coalescence
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init> 0.34659967075564690 0.34978962388263590 0.31973141734246052 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9562828838042127E-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) -2.60859 2.03189 -0.64640
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force_rgl> df(natom) -0.47735 -0.87144 -0.43648
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preparo> THERMALIZATION PROCESS AT 332.09763040504356
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -177.53762281410951 2.0461243823690429 -179.58374719647855 3.6279412905771346E-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) -0.79886 -0.68533 -0.57223
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force_rgl> df(natom) -0.44433 -0.39307 -1.08067
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -177.5381428 -179.8231047 2.2849620 -177.5375378 1.7052 259.5963
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10.0000 -177.5381270 -180.1174439 2.5793169 -177.5376498 1.7052 259.1837
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15.0000 -177.5373412 -179.6454101 2.1080690 -177.5375582 1.7052 259.4523
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20.0000 -177.5373592 -179.8385493 2.3011901 -177.5376529 1.7052 259.5027
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25.0000 -177.5364598 -179.5860310 2.0495713 -177.5375858 1.7052 259.4440
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30.0000 -177.5383760 -179.8697163 2.3313402 -177.5376729 1.7052 259.1635
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35.0000 -177.5386673 -180.0327389 2.4940716 -177.5376765 1.7052 260.1189
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40.0000 -177.5381793 -180.0447419 2.5065626 -177.5376847 1.7052 259.9899
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45.0000 -177.5376291 -179.7077113 2.1700821 -177.5376728 1.7052 260.2155
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50.0000 -177.5374211 -179.7514845 2.2140634 -177.5376644 1.7052 260.2339
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55.0000 -182.3678186 -182.3678186 0.0000000 -182.3068169 1.4244 3.0387
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60.0000 -182.3678186 -182.3678186 0.0000000 -182.3678186 1.4208 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -182.36781859069521 6.6667241336203103E-015
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