Activity for hspark
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hspark committed [r165]
1. Adding new, full (very large) MD benchmark
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1. Adding benchmark full MD and surface CB files
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1. Committing new benchmarks
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1. Corrected (very large) full MD benchmark
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1. Changed convergence tolerances
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first offficial branch check in
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random changes
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added function shells
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modified and implemented basic functionality
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Added following functionality:
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1. Added functionality to read in critical neighbor parameter from input file
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1. Changed instances of RowAlias to RowCopy, because RowCopy worked and RowAlias didn't..
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Changes:
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Made following changes:
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1. Further corrected array indices
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1. committing changes
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1. Added search capabilities for both top and bottom MD boundary atoms for THK purposes
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1. Modified FEManager_THK to be up to date with last entry in BRANCH_THK1, which changed neighbor searching algorithm for a 2D FCC lattice
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1. Added atom search to specify boundary and ghost atoms
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1. Committing changes to test debugging in inputfile
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1. Added predictor/corrector algorithm for FEM solutions interpolated to MD boundaries
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1. Modified to see if search finds ghost atoms
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1. Combined predictor + corrector functions into one, because of constant acceleratin assumption
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1. Modified search again to only find boundary atom neighbors in the same row to correspond with force THK boundary condition
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1. Added beginnings of function to calculate THK force
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1. Added capability to calculate Thetas used for bridging scale time history kernel
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1. Finalized calculation of time history kernel theta
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1. Incorporated small efficiency changes suggested by the boss.
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1. Added function to compute THK force for bridging scale calculations (currently bottom atoms only)
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1. Added bottom layer (symmetric) THK force calculations for bridging scale
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1. weekend update
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1. Corrected bugs in calculating the THK force for bridging scale
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1. Nightly commit
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1. Fixed THK force multiplication to actually perform Theta(t-tau)u(tau)
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1. Added beginnings of functionality to truncate time history integral summation
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1. Modified cut off time and formula for time history kernel
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1. Further changes for multi dimensional bridging scale
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1. Committing bridging scale files merged from BRANCH_THK_2
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1. Modified makefile for split integration element
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1. Work in progress
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1. Final summer checkin
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1. Added #if and #endif statement for debugging sections of code
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1. :q
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1. Initial check in of BRANCH_3D_BS files
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1. Re-try initial BRANCH_BS_3D checkin
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1. Added search algorithm for planar boundary condition neighbors
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1. Modified search to use iGridManagerT functions
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1. Finalized multi-plane searching using iGridManagerT
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1. Committing broken code for Initialize2D
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1. Adding functionality for 3D bridging scale
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1. Further changes
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1. Added code to compute 3D Theta Tables
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1. Continued implementation of THK BC for 3D bridging scale
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1. Fixed search algorithm
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1. Fixed THK Disp implementation
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1. Added loop over boundary atoms for each ghost atom in THK disp calculation. Still need to implement TimeHistoryTables
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1. Added beginnings of 3D THK implementation
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1. Fixed bug in neighbor searching algorithm
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1. Added code to compute 3D Theta Tables in its entirety
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1. Further additions to THKDisp3D. Need to add displacement history shifting
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1. Added code to shift displacement histories if t > t_crit
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1. Some attempts at optimization
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1. Fixed bug in 3D thk calculations
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1. Verified shifting of displacement histories
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1. Fixed issues with AutoArrayT's for searching algorithm 3D
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1. Committing BRANCH_BS3D code to mainline
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1. Fixed bug initializing arrays
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1. Changes to accommodate 3D LJ bridging scale simulations
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1. Merging changes from BRANCH_LJ3D to main line of Tahoe
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Adding variations of FCC3D for surface CB calculations
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committing makefile
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1. Implemented small code to calculate fSurfaceElementFacesType correctly
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1. Committing file with notes to self
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1. Revised FCCLatticeT_Surf such that the bond table now contains bonds not only for surface cluster but also the second cluster for each face, i.e. repeat bonds allowed.
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Changes are:
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1. Updated FCC3D_Surf PK2 and energy density to use area normalizations
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1. Corrections to rotation angle to get correct bond tables
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1. Modify stress, modulus and energy density calculations to account for bond energy splitting for surface clusters
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1. Added accessor function for fSurfaceThickness (thickness of volume to subtract off) in FCC3D_Surf.
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1. Added FormLHS command. Compiles, runs, does not converge. Debugging to ensue...
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1. Corrected surface layer thickness
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1. Changes to modulus calculation for quadratic convergence using element stiffnesses
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1. Surface thickness correction
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1. Corrected cluster thickness
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Removing uneeded files
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Initial addition of EAM-related surface cauchy-born files
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Updated for EAM/surface CB stuff
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1. Remove unneeded 2D CB files
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1. Updated makefile
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1. Updated makefile
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1. Added bond table, rotation matrices
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1. Split energies by one half leading to factor of one half for modulus, stress, energy density.
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1. Changes to allow for EAM_CB_Surface stuff. `
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1. Changes to TLCBSurfaceT to recognize possibility of EAM_Surface_CB
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1. Changes to allow EAM surface CB calculations
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1. Changes to allow non-centrosymmetric interactions within EAM Cauchy-born
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1. Rotating representative surface clusters. Seems to help things a lot
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1. Make sure all updated files have been checked in
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1. Changes to allow non-centrosymmetric stresses for surface CB/EAM
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1. Changed code using iArrayT functions
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