Examples Simulation Datasets@
Example 1@
Description@
This simulation dataset contains files required to perform an irradiation simulation. The downloaded zip file contains two directories data and run1
Contents of directory: data@
- This directory has a list of cascade files. These files consists of cascades created by primary-knock-on Atoms (PKAs) with damage energies (EMD) ranging from 10 - 200 keV in bulk tungsten at 1025 K.
- EMD ranging from 10-200 keV correspond approximately EPKA ranging from 12.4 - 286.1 keV
- The number of cascades of a particular EMD corresponds to the PKA spectrum of 14 MeV neutron [See Fig. 2]
- Also contains the reaction event DB (
kmc.Wreactions) and the capture radius database for defects without the analytical form (kmc.Wcapture_radiusnot required to run the simulation set) - Furthermore, there are also files that contain the simulation starting point (i.e., at t = 0).
test_empty.in→ Defect free simulation cell as such the number of defects is equal to zero- Zero defects or an empty simulation cell corresponds to crystalline material
test_{№ of traps}.in→ Simulation cell with impurities (or traps)- In this file, a trap is considered as a defect of type 2
- Then, trap+vacancy and trap+SIA complexes are considered as defects of type 3 and type 4, respectively.
- That is, there is a total for five defect types (3 primary defect types and 2 derived defect types)
There may be other files , but can be ignored for using this particular simulation dataset
Contents of directory: run1@
This directory contains three files kmc.Wdatabase_reduced_D0 kmc.input and rcap_test_file
kmc.Wdatabase_reduced_D0→ it is an activated event databasekmc.input→ It is input script filercap_test_file→ It is capture radius database with analytical forms
CMDOUT (Commandline Output)@
Note
- KSOME uses ANSI escape codes to shown the command-line output in color
- One can copy-paste the output into a word file to save the output in color
- If the command-line output is saved to a file using the
>operator, then the output text is saved along with ANSI codes. - One can use
more <filename>on Linux andmore -R <filename>on Mac to display the file in color - One can use the python tool
ansi2htmlto convert the output saved in a file to a Html file
Started Computation at Tue Sep 15 16:49:54 2020 This is KSOME Version 20.8.0 Updated: March 17, 2020 Time 14:45 (24H) This execuable is compiled on Jun 3 2020 at 16:04:24 Compiler Version 8.4.0 ----------------INPUT VARIABLES REQUIRED FOR SIMULATIONS------------------------------- Temperature = 1025K Max. Diffuion Steps = 1 × 10+18, End Simulation Time = 100 Seconds Max. Wall Clock Time = 3600 Seconds Initial Defect Data = ../data/test_empty.in Defect Diffusion DB = kmc.Wdatabase_reduced_D0 Defect Interaction DB = ../data/kmc.Wreactions Defect Interaction Radii DB = ../data/kmc.Wcapture_radius Reaction Radius Math Functions DB = rcap_test_file Boundary Conditions = FFF, Lattice = BCC, Lattice Constant = 3.15 Å, Num. of Defect Types = 5 Max. Sizes of Actv, Clstrs. V(0)-200,SIA(1)-20000,T(2)-0,T+V(3)-0,T+I(4)-0, Size Based Rate Scaling of Defects OFF, 0 Emission Radius = 2 Random Number Gen. Seed = 305 Max. Num. of Recursive Reaction Iterations Allowd = 200 Reaction Event Search Cutoff Radius (Lattice Units) = 40 Simulating Irradiation Damage Cascade Production Rate = 23.81 Num. of Cascades Used = 2138 Cascade Filename Start with = ../data/cascade- Cascade Rotation = OFF List Size = 100 Cell Sizes (XYZ) 40 38 38, Grain Size = 31500 ----------------OUTPUT OF SIMULATIONS------------------------------- Num. of Data Point Saved = 100 Densities Vs Time = clst_densities_Vs_time Snap Shots Saved to = snap_shot, Num. Snap Shots = 100 Info of Individual Clust. sizes Collctd Upto Size 19 For Larger Sizes, added to Size 20 Num. of Reaction Events Vs Time = reaction_pcount_Vs_time Size Distribution Vs Time = type_size_Vs_time Bndry. Crossing Vs Time = bcrossings_Vs_time For Each Defect Type, Bndry. Crossing - Size Vs Time = bcrossings_sze_Vs_time ---------------++++++++++++++++++ FINISHED PARSING INPUT SCRIPT +++++++++++++++++++++++++++++++++++--------------- Number of Defects in the Initial Cascade = 0 Initial Defect Vector Capacity = 0 Simulation Cell Size: 600 × 608 × 612 Finished Reading --> Initial Cascade Number of configurations in the database 775 Finished Reading --> Diffusion DB =============================================================================================== Total reaction events in the database = 35 Finished Reading --> Reaction DB 0 - c 1 1 1 SIA SIA 1 2 1 SIA 3 a 1 - c 1 1 1 V V 1 2 1 V 3 a 2 - c 1 1 1 T T 1 3 1 T 3 a 4 a 3 - c 1 1 1 T SIA 1 4 1 T+I 3 a 4 a 5 0 4 - c 1 1 1 T+I SIA 1 4 1 T+I 3 a 4 a 5 0 5 - c 1 1 1 T+I T 1 4 1 T+I 3 a 4 a 5 0 6 - c 1 1 1 T+I T+I 1 4 1 T+I 3 a 4 a 5 0 7 - c 1 1 1 T+V T 1 4 1 T+V 3 a 4 a 5 0 8 - c 1 1 1 V T 1 4 1 T+V 3 a 4 a 5 0 9 - c 1 1 1 V T+V 1 4 1 T+V 3 a 4 a 5 0 10 - c 1 1 1 T+V T+V 1 4 1 T+V 3 a 4 a 5 0 11 - c 1 2 1 SIA V 3 c e 1 1 1 V 12 - c 1 2 1 SIA V 3 c g 1 2 1 SIA 3 s 13 - c 1 2 1 SIA V 3 c l 1 2 1 V 3 s 14 - c 1 2 1 SIA T+V 3 c e 1 4 1 T 3 s 4 a 5 0 15 - c 1 2 1 SIA T+V 3 c g 1 4 1 T+I 3 s 4 a 5 0 16 - c 1 2 1 SIA T+V 3 c l 1 4 1 T+V 3 s 4 a 5 0 17 - c 1 2 1 T+V T+I 3 c e 1 4 1 T 3 s 4 a 5 0 18 - c 1 2 1 T+V T+I 3 c g 1 4 1 T+V 3 s 4 a 5 0 19 - c 1 2 1 T+V T+I 3 c l 1 4 1 T+I 3 s 4 a 5 0 20 - c 1 2 1 V T+I 3 c e 1 4 1 T 3 s 4 a 5 0 21 - c 1 2 1 V T+I 3 c g 1 4 1 T+V 3 s 4 a 5 0 22 - c 1 2 1 V T+I 3 c l 1 4 1 T+I 3 s 4 a 5 0 23 - t 1 1 1 SIA SIA 1 2 1 SIA 5 1 24 - t 2 1 1 SIA SIA 1 2 1 SIA 5 2 25 - t 3 1 1 SIA SIA 1 2 1 SIA 5 3 26 - t 4 1 1 SIA SIA 1 2 1 SIA 5 4 27 - e 1 1 1 SIA SIA 2 1 1 SIA 3 1 SIA 3 1 5 1R4 28 - e 1 1 1 V V 2 1 1 V 2 1 V 3 1 29 - e 1 1 1 T T 2 1 1 T 2 1 T 4 1 30 - e 1 3 1 T+V T+V 3 1 1 4 1 1 2 1 1 V 2 1 T 4 1 31 - e 1 1 1 T+V T+V 2 1 1 T+V 2 1 T 4 1 32 - e 2 2 1 T+V T+V 2 2 2 2 1 1 T 2 1 V 3 1 33 - e 1 3 1 T+I T+I 3 1 1 4 1 1 2 1 1 T+V 2 1 T 4 1 34 - e 2 2 1 T+I T+I 2 2 2 2 1 1 T 3 1 SIA 3 1 5 1R4 =============================================================================================== maximum capture radius in the db = 6.31 max_clstr_size in the capture radius database 0 Finished Reading --> Capture Radius DB =============================================================================================== Finished Reading --> Capture Radii Functions 0 1 1 0 1 2 2 2 pi 3.14159 sz 1 2 sqrt(3)/2.0+(((3/pi)^(1/3))*((x-sz)^(1/3))) x 1 1 1 1 1 2 2 2 pi 3.14159 sz 1 2 1.15*sqrt(3)/2.0+1.15*(((3/pi)^(1/3))*((x-sz)^(1/3))) x 2 1 1 2 1 4 2 2 pi 3.14159 sz 1 2 2+pow(0.6/pi,1.0/3.0)*((x^(1.0/3.0))-1) x 3 1 1 3 1 3 2 2 pi 3.14159 sz 1 2 (sqrt(3)/2.0)+((3/pi)^(1/3))*((x^(1/3))-1) x 4 1 1 4 1 2 2 2 pi 3.14159 sz 1 2 1.15*(sqrt(3)/2.0+(((3/pi)^(1/3))*((x-sz)^(1/3)))) x =============================================================================================== Number of Combination of Defects = 5 Total boxes = 4080 number of leaves of binary tree = 16385 maximum number of processes allowed is changed to 16 tmp1 = 16385 and tmp2 = 900 End of setting sizes and initializing variables and matrices ---------------------------------------------------------------- Finished updating rate tables and defect neighborhoods ----------------------------------- Total rate of active defect clusters = 0 Saving a Snap Shot to file = snap_shot_0 ndiffuse = 0 nemit = 0 ndeposit = 0 ntransform = 0 ncreate = 0 total events = 0 Total Defects = 0 sim time = 0 nrecombinations = 0 Boundary crossings: V = x(0 0) y(0 0) z(0 0) SIA = x(0 0) y(0 0) z(0 0) T = x(0 0) y(0 0) z(0 0) T+V = x(0 0) y(0 0) z(0 0) T+I = x(0 0) y(0 0) z(0 0) Number of defects: V = 0 SIA = 0 T = 0 T+V = 0 T+I = 0 Reading New Cascade From: ../data/cascade-519 Total Defects count = 51 Number of New Defects added = 51 Defect Vector Capacity = 151 sim_time = 0 ndeposit = 1 ndiffuse = 61738281 nemit = 14 ndeposit = 1 ntransform = 270006 ncreate = 0 total events = 62008302 Total Defects = 13 sim time = 0.0001000000115 nrecombinations = 48 Boundary crossings: V = x(0 0) y(0 0) z(0 0) SIA = x(0 0) y(0 0) z(0 0) T = x(0 0) y(0 0) z(0 0) T+V = x(0 0) y(0 0) z(0 0) T+I = x(0 0) y(0 0) z(0 0) Number of defects: V = 12 SIA = 1 T = 0 T+V = 0 T+I = 0 MaxRSS Usage: 16 MB, ndiffuse = 81845533 nemit = 14 ndeposit = 1 ntransform = 270006 ncreate = 0 total events = 82115554 Total Defects = 13 sim time = 0.00020000000216 nrecombinations = 48 Boundary crossings: V = x(0 0) y(0 0) z(0 0) SIA = x(0 0) y(0 0) z(0 0) T = x(0 0) y(0 0) z(0 0) T+V = x(0 0) y(0 0) z(0 0) T+I = x(0 0) y(0 0) z(0 0) Number of defects: V = 12 SIA = 1 T = 0 T+V = 0 T+I = 0 MaxRSS Usage: 16 MB, Saving a Snap Shot to file = snap_shot_1 ndiffuse = 102803838 nemit = 14 ndeposit = 1 ntransform = 270006 ncreate = 0 total events = 103073859 Total Defects = 12 sim time = 0.00030000000736 nrecombinations = 49 Boundary crossings: V = x(0 0) y(0 0) z(0 0) SIA = x(0 0) y(0 0) z(0 0) T = x(0 0) y(0 0) z(0 0) T+V = x(0 0) y(0 0) z(0 0) T+I = x(0 0) y(0 0) z(0 0) Number of defects: V = 11 SIA = 1 T = 0 T+V = 0 T+I = 0 MaxRSS Usage: 16 MB, Saving a Snap Shot to file = snap_shot_2 ndiffuse = 124152067 nemit = 14 ndeposit = 1 ntransform = 270006 ncreate = 0 total events = 124422088 Total Defects = 12 sim time = 0.00040000000406 nrecombinations = 49 Boundary crossings: V = x(0 0) y(0 0) z(0 0) SIA = x(0 0) y(0 0) z(0 0) T = x(0 0) y(0 0) z(0 0) T+V = x(0 0) y(0 0) z(0 0) T+I = x(0 0) y(0 0) z(0 0) Number of defects: V = 11 SIA = 1 T = 0 T+V = 0 T+I = 0 MaxRSS Usage: 16 MB, Saving a Snap Shot to file = snap_shot_3 ndiffuse = 145494995 nemit = 14 ndeposit = 1 ntransform = 270006 ncreate = 0 total events = 145765016 Total Defects = 12 sim time = 0.00050000000591 nrecombinations = 49 Boundary crossings: V = x(0 0) y(0 0) z(0 0) SIA = x(0 0) y(0 0) z(0 0) T = x(0 0) y(0 0) z(0 0) T+V = x(0 0) y(0 0) z(0 0) T+I = x(0 0) y(0 0) z(0 0) Number of defects: V = 11 SIA = 1 T = 0 T+V = 0 T+I = 0 MaxRSS Usage: 16 MB, Saving a Snap Shot to file = snap_shot_4 ndiffuse = 166848543 nemit = 14 ndeposit = 1 ntransform = 270006 ncreate = 0 total events = 167118564 Total Defects = 12 sim time = 0.00060000000039 nrecombinations = 49 Boundary crossings: V = x(0 0) y(0 0) z(0 0) SIA = x(0 0) y(0 0) z(0 0) T = x(0 0) y(0 0) z(0 0) T+V = x(0 0) y(0 0) z(0 0) T+I = x(0 0) y(0 0) z(0 0) Number of defects: V = 11 SIA = 1 T = 0 T+V = 0 T+I = 0 MaxRSS Usage: 16 MB, Saving a Snap Shot to file = snap_shot_5