- 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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- Oct 11, 2019
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Kurt A. O'Hearn authored
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- Oct 06, 2019
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Kurt A. O'Hearn authored
PG-PuReMD: fix issue with portions of interaction lists not being initialized for Cuda_Init_Forces. Utilize more targeted debugging prints (DEBUG -> DEBUG_FOCUS). Other general code cleanup.
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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 21, 2018
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Kurt A. O'Hearn authored
PG-PuReMD: fix charge matrix allocation issue. Update CUDA code to reflect data structure changes. Begin removing global variables. Seperate struct declarations and definitions to avoid circular data dependencies when refactoring data structures. Small I/O updates.
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- May 18, 2018
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Kurt A. O'Hearn authored
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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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- Aug 24, 2017
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Kurt A. O'Hearn authored
PG-PuReMD: complete memory changes. Remove max register per CUDA function option in build. Other misc. changes.
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- Jul 16, 2017
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Kurt A. O'Hearn authored
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- Jul 15, 2017
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Kurt A. O'Hearn authored
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- Jun 13, 2017
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Kurt A. O'Hearn authored
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- Jun 06, 2017
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Kurt A. O'Hearn authored
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- May 26, 2017
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Kurt A. O'Hearn authored
PG-PuReMD: begin enhancements. Enable sim. step retries. Enable far neighbors list max per atom. Other general code clean-ups.
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- May 01, 2017
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Kurt A. O'Hearn authored
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- Apr 19, 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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