- Nov 06, 2018
-
-
Kurt A. O'Hearn authored
Build systems updates for sPuReMD, PuReMD-GPU, and PG-PuReMD (use safer optimization level defaults).
-
- Nov 05, 2018
-
-
Kurt A. O'Hearn authored
-
- Oct 29, 2018
-
-
Kurt A. O'Hearn authored
-
Kurt A. O'Hearn authored
Tools: add functionality to run different code version (serial, OpenMP, MPI, MPI+GPU). Update sPuReMD control file parser to ignore non-shared memory parameters.
-
- Oct 22, 2018
-
-
Kurt A. O'Hearn authored
Tools: update run_sim.py to work with absolute paths (by refereing supplied executable path). Begin updating testing scripts.
-
Kurt A. O'Hearn authored
-
- Oct 21, 2018
-
-
Kurt A. O'Hearn authored
-
Kurt A. O'Hearn authored
-
Kurt A. O'Hearn authored
-
- Oct 15, 2018
-
-
Kurt A. O'Hearn authored
sPuReMD: refactoring to align code with PuReMD. Disable SMALL_BOX_SUPPORT. Refactor to remove union-based polymorphic behavior for reax_list. Other general code clean-ups.
-
- Oct 01, 2018
-
-
Kurt A. O'Hearn authored
-
Kurt A. O'Hearn authored
-
Kurt A. O'Hearn authored
-
- Sep 17, 2018
-
-
Kurt A. O'Hearn authored
-
Kurt A. O'Hearn authored
sPuReMD: fix ILUTP bug with order of permutation matrix application. Refactor dense vector permutation code (GC, ILUTP).
-
-
Kurt A. O'Hearn authored
-
- Sep 12, 2018
-
-
Kurt A. O'Hearn authored
-
- Sep 11, 2018
-
-
Kurt A. O'Hearn authored
-
- Sep 06, 2018
-
-
Kurt A. O'Hearn authored
-
- Sep 05, 2018
-
-
Kurt A. O'Hearn authored
-
Kurt A. O'Hearn authored
-
- Aug 30, 2018
-
-
Kurt A. O'Hearn authored
-
- Aug 26, 2018
-
-
Kurt A. O'Hearn authored
-
- Aug 22, 2018
-
-
Kurt A. O'Hearn authored
-
- Aug 15, 2018
-
-
Kurt A. O'Hearn authored
sPuReMD: backport efforts for SMALL_BOX_SUPPORT from OGOLEM version of code and conditionally compile. Remove unused code. Other code clean-up.
-
- Jun 14, 2018
-
-
Kurt A. O'Hearn authored
sPuReMD: backport changes for reax_list, struct declaration/definition separation, interaction_function.
-
- May 30, 2018
-
-
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.
-
- May 29, 2018
-
-
Kurt A. O'Hearn authored
-
Kurt A. O'Hearn authored
PG-PuReMD: update build system for LAPACKE. Conditionally include LAPACKE header based on results of compilation.
-
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.
-
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.
-
- May 28, 2018
-
-
Alperen, Abdullah authored
-
Alperen, Abdullah authored
-
- May 24, 2018
-
-
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.
-
- May 23, 2018
-
-
Kurt A. O'Hearn authored
-
Kurt A. O'Hearn authored
PG-PuReMD: add deallocation routines at simulation termination for aiding with validating memory management.
-
- May 22, 2018
-
-
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.
-
Kurt A. O'Hearn authored
-
- May 21, 2018
-
-
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).
-