- May 03, 2022
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Kurt A. O'Hearn authored
PG-PuReMD: fixes to SAI preconditioner computation (message size mismatch). Rework MPI communications to not exchange data over MPI when messages are exchanged with oneself (i.e., neighboring processor is oneself via periodic boundary conditions). Backport hydrogen bond fix from sPuReMD (omit interactions when no valid parameters in force field file). Other code clean-up.
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- Jul 01, 2021
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Kurt A. O'Hearn authored
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- Feb 19, 2020
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Kurt A. O'Hearn authored
PG-PuReMD: merge changes from sPuReMD and PuReMD for validation work for simulation accuracy. Small correction to lone pair energy calculation. PuReMD: code formatting changes to better align with sPuReMD. sPuReMD: fix issue with valence angle calculations not setting list indices under certain sitations (taking previous continue statement missed index assignment).
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- May 29, 2018
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Kurt A. O'Hearn authored
PG-PuReMD: fix initial list offsets for creating lists. Fix far neighbor and hydrogen bond reallocation checks. Begin refactoring function defitions and declarations to allow compiler to enforce intentions of pointer usage.
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- May 28, 2018
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Alperen, Abdullah authored
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- May 21, 2018
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Kurt A. O'Hearn authored
PG-PuReMD: fix issue with MPI outgoinging buffer size. Refactor MPI communication code for better encapsulation. Continue cleaning up linear solver code.
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- May 14, 2018
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Kurt A. O'Hearn authored
PG-PuReMD: merge memory management and step retry logic from MPI+GPU code into MPI-only code. Fix and backport numerous bugs (void pointer arithmetic and dereferences, etc.). Update code to match new data structures. Begin merging changes from OpenMP code (sPuReMD) for preconditioning work.
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- Jul 16, 2017
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Kurt A. O'Hearn authored
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- Jun 20, 2016
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Kurt A. O'Hearn authored
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- Jun 18, 2016
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Kurt A. O'Hearn authored
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- Apr 23, 2016
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Kurt A. O'Hearn authored
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- Jan 14, 2016
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Kurt A. O'Hearn authored
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