- Jul 17, 2022
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Kurt A. O'Hearn authored
PG-PuReMD (MPI): optimize valence and torsion interactions by pruning based on existence of parameters in the force field parameter file.
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- Feb 23, 2021
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Kurt A. O'Hearn authored
PG-PuReMD: handle a few missed reductions in nonbonded interactions more efficiently. Clean-up bonded interactions functions and do not export kernels via header files. Increase C++ standard to c++14 for CUB (Thrust dependency). Continue with bundled CUB version and transition to version included with CUDA SDK in the future.
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- Jul 22, 2020
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Kurt A. O'Hearn authored
PG-PuReMD: fix performance logging code around GPU code. Rearrange header files to allow some preprocessor definitions to be defined via options in configure script. Rework Autoconf and Automake code to allow passing flags directly to nvcc compiler wrapper (for CUDA code). Enable C11 and C++11 standard targets during compilation.
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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 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
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 23, 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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- Mar 12, 2018
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Kurt A. O'Hearn authored
All: fix issue with pi bonds being incorrectly computed in bond orders. Patch originally submitted to LAMMPS mailing list by Tomas Trnka, SCM (refer to Issue #837 on Github).
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- Nov 30, 2017
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Kurt A. O'Hearn authored
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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 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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- Mar 22, 2017
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Kurt A. O'Hearn authored
PG-PuReMD: fix include guards, resolve implicit function declarations, fix inline issues with GCC v5 (C99 std). Other general code clean-up.
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- Aug 26, 2016
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Daniel F Kortemeyer authored
Just removing now unnecessary printfs that clutter the code
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Daniel F Kortemeyer authored
The MPI-Not-GPU version is able to run through all benchmarks with decent agreement with the other versions now. The test harness has been modified to allow testing between the three functional versions. Also added a README file in the test_harness directory about how to use the harness. Finally, I have saved one copy of the output from the previous test run to sim_output_082516.txt, for future comparison.
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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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