Skip to content
Snippets Groups Projects
  1. Jul 17, 2022
  2. Feb 23, 2021
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: handle a few missed reductions in nonbonded interactions more... · d7590a3a
      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.
      d7590a3a
  3. Jul 22, 2020
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: fix performance logging code around GPU code. Rearrange header... · 4d066a2e
      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.
      4d066a2e
  4. Feb 19, 2020
    • Kurt A. O'Hearn's avatar
      PG-PuReMD: merge changes from sPuReMD and PuReMD for validation work for... · f144ed9a
      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).
      f144ed9a
  5. May 30, 2018
  6. May 29, 2018
  7. May 23, 2018
  8. May 14, 2018
  9. Mar 12, 2018
  10. Nov 30, 2017
  11. Jul 16, 2017
  12. Jul 15, 2017
  13. Jun 06, 2017
  14. May 26, 2017
  15. May 01, 2017
  16. Mar 22, 2017
  17. Aug 26, 2016
    • Daniel F Kortemeyer's avatar
      Removal of some debug printfs · 7261b018
      Daniel F Kortemeyer authored
      Just removing now unnecessary printfs that clutter the code
      7261b018
    • Daniel F Kortemeyer's avatar
      MPI-Not-GPU version now functional, updated test harness · c012ba9a
      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.
      c012ba9a
  18. Jun 20, 2016
  19. Jun 18, 2016
  20. Apr 23, 2016
  21. Jan 14, 2016
Loading