- Jun 01, 2020
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Kurt A. O'Hearn authored
PG-PuReMD: fix MPI buffer allocations sizes. Ensure that nonblocking MPI messages have completed for each dimension before continuing. Rework reallocation checks in integration routines. Temporarily disable CUDA-aware MPI code paths (need to perform packing/unpacking first on device before handing off pointers). Other code clean-up.
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- May 07, 2020
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Kurt A. O'Hearn authored
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- May 04, 2020
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Kurt A. O'Hearn authored
PG-PuReMD: fix issue with divergent MPI_Reduce calls by multiple MPI processes (timing logging code). Add run-time MPI routine error checking. Fix issue with upper limit of hydrogen atoms allowed being hard-coded in GPU code (use dynamic memory allocation instead). Other code clean-up.
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- Apr 30, 2020
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Kurt A. O'Hearn authored
PG-PuReMD: clean-up MPI custom datatype initialization and error reporting. Avoid truncations in buffer size calculations. Other code clean-up.
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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 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 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 13, 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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