- Mar 12, 2018
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Kurt A. O'Hearn authored
All: fix issue with pi bonds being incorrectly computed in bond orders. Patch originally submitted to LAMMPS mailing list by Tomas Trnka, SCM (refer to Issue #837 on Github).
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Kurt A. O'Hearn authored
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- Mar 01, 2018
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Kurt A. O'Hearn authored
sPuReMD: separate total energy computation and fix Python driver bug with structure definition for ctypes. Allow disabling file logging during simulation.
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- Feb 26, 2018
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Kurt A. O'Hearn authored
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- Feb 23, 2018
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Kurt A. O'Hearn authored
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- Feb 20, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
sPuReMD: refactor and clean up preconditioner application code (level scheduling, graph coloring, Jacobi iteration). Conditionally change charge matrix for setting up preconditioner for ICHOLT and ILU(T).
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Alperen, Abdullah authored
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- Feb 19, 2018
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Kurt A. O'Hearn authored
sPuReMD: fix issue with graph coloring causing sporadic failures in solver convergence for EE and ACKS2. Conditionally change the charge matrix for ICHOLT and ILU(T) preconditioning. Refactor graph coloring code.
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- Feb 18, 2018
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Kurt A. O'Hearn authored
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- Feb 15, 2018
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Alperen, Abdullah authored
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Kurt A. O'Hearn authored
sPuReMD: remove force tabulation for charge matrices. Revise list references to mirror MPI code. Revert GMRES iteration counter.
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- Feb 14, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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- Feb 13, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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- Feb 12, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
sPuReMD: fix GMRES bug introduced from previous refactoring. Explicitly link OpenMP for library. Refactoring to remove global variables. Remove unnecessary OpenMP barriers after single regions.
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- Feb 08, 2018
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Kurt A. O'Hearn authored
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- Feb 07, 2018
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Kurt A. O'Hearn authored
sPuReMD: fixes to remove compilatoin warnings. Replace standard library functions with safer versions to avoid buffer overruns. Safer use of placeholders in format strings for printing.
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Kurt A. O'Hearn authored
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Alperen, Abdullah authored
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- Feb 04, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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- Feb 02, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
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- Feb 01, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
sPuReMD: fix bug in GMRES where vector inputs and outputs to apply_preconditioner were being overwritten. Refactor OpenMP code in GMRES.
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- Jan 29, 2018
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Kurt A. O'Hearn authored
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Alperen, Abdullah authored
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- Jan 26, 2018
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