- Oct 01, 2018
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Alperen, Abdullah authored
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Alperen, Abdullah authored
Merge branch 'full-far-nbrs-list-charge-matrix' of https://gitlab.msu.edu/SParTA/PuReMD into full-far-nbrs-list-charge-matrix
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- Sep 28, 2018
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Alperen, Abdullah authored
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Alperen, Abdullah authored
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- Sep 22, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
Merge branch 'full-far-nbrs-list-charge-matrix' of https://gitlab.msu.edu/SParTA/PuReMD into full-far-nbrs-list-charge-matrix.
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Kurt A. O'Hearn authored
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Alperen, Abdullah authored
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- Sep 20, 2018
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Kurt A. O'Hearn authored
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- Sep 19, 2018
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Alperen, Abdullah authored
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- Sep 15, 2018
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Alperen, Abdullah authored
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- Sep 13, 2018
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Alperen, Abdullah authored
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- Sep 11, 2018
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Alperen, Abdullah authored
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- Sep 08, 2018
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Kurt A. O'Hearn authored
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- Sep 07, 2018
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Alperen, Abdullah authored
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Alperen, Abdullah authored
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- Aug 28, 2018
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Alperen, Abdullah authored
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- Aug 19, 2018
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Alperen, Abdullah authored
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- Jul 31, 2018
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Alperen, Abdullah authored
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- Jul 15, 2018
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Alperen, Abdullah authored
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- Jun 14, 2018
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Kurt A. O'Hearn authored
sPuReMD: backport changes for reax_list, struct declaration/definition separation, interaction_function.
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- May 30, 2018
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Kurt A. O'Hearn authored
PG-PuReMD: fix function pointers for bonded forces. Declare constants appropriately in bonded force computations. Fix sym_index computation for bond list. Other code clean-up.
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- May 29, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
PG-PuReMD: update build system for LAPACKE. Conditionally include LAPACKE header based on results of compilation.
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Kurt A. O'Hearn authored
Merge branch 'full-far-nbrs-list-charge-matrix' of https://gitlab.msu.edu/SParTA/PuReMD into full-far-nbrs-list-charge-matrix.
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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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Alperen, Abdullah authored
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- May 24, 2018
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Kurt A. O'Hearn authored
PG-PuReMD: fix charge extrapolation. Improve memory management of local portion of charge matrix and reset linear system size for each time step.
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- May 23, 2018
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Kurt A. O'Hearn authored
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Kurt A. O'Hearn authored
PG-PuReMD: add deallocation routines at simulation termination for aiding with validating memory management.
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- May 22, 2018
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Kurt A. O'Hearn authored
PG-PuReMD: fix CUDA compilation error. Revert library building via libtool due to issues with recognizing custom suffix rules for building CUDA source files and revisit at a later date.
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Kurt A. O'Hearn authored
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- May 21, 2018
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Kurt A. O'Hearn authored
Change MPI build target to use newer MPI-only code by default, and add option to build older MPI code (to be removed in the future).
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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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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 16, 2018
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Kurt A. O'Hearn authored
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- May 15, 2018
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Kurt A. O'Hearn authored
PG-PuReMD: begin merging preconditioner code from sPuReMD. Make data structures between sPuReMD and PG-PuReMD consistent. Update control file parsing.
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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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