1. 16 Sep, 2021 5 commits
  2. 15 Sep, 2021 2 commits
  3. 14 Sep, 2021 6 commits
  4. 13 Sep, 2021 6 commits
  5. 12 Sep, 2021 3 commits
    • M. Eric Irrgang's avatar
      Remove MPI_LINKER_FLAGS. · e8063444
      M. Eric Irrgang authored
      GROMACS used MPI_LINKER_FLAGS before MPI_LINK_FLAGS
      was standard, presumably. MPI_LINK_FLAGS has been superseded
      by MPI_CXX_LINK_FLAGS.
      
      Ref #3672
      e8063444
    • M. Eric Irrgang's avatar
      Always call `find_package(MPI)`. · 25a7a52b
      M. Eric Irrgang authored
      It is getting increasingly hard to coordinate MPI requirements across
      the toolkit that a GROMACS or its CMake infrastructure may be involved
      in.
      
      This change allows is to call `find_package(MPI)` exactly once in the
      GROMACS CMake configuration and begins to normalize infrastructure on
      the modern CMake FindMPI.cmake module, which has been substantially
      updated since the last major revisions to gmxManageMPI.cmake.
      
      Also, try to decouple and compartmentalize GMX_MPI, GMX_LIB_MPI, and
      the presence of MPI in the build system.
      
      Follow-up changes can continue to refine the dependent use cases and
      allow more coordination of the different MPI requirements in different
      build configurations.
      
      Refs #3672
      Also refs #3776
      25a7a52b
    • M. Eric Irrgang's avatar
      Normalize indentation. · 550db692
      M. Eric Irrgang authored
      Make followup changes more readable and focused.
      550db692
  6. 10 Sep, 2021 4 commits
  7. 09 Sep, 2021 4 commits
  8. 08 Sep, 2021 1 commit
    • Gaurav Garg's avatar
      Redesign GPU FFT abstraction · 4a4ade89
      Gaurav Garg authored
      - Modify interface to allow distributed FFT implementation in future
      - Provide support for choosing FFT backend at runtime. E.g. CUFFT backend can be instantiated for single-GPU FFT but HeFFTe can be instantiated in case PME decomposition is used.
      
      This is a pre-requisite for GPU PME-decomposition implementation.
      
      Refs #3884
      4a4ade89
  9. 07 Sep, 2021 2 commits
  10. 06 Sep, 2021 2 commits
  11. 03 Sep, 2021 1 commit
  12. 02 Sep, 2021 1 commit
  13. 01 Sep, 2021 1 commit
    • Mark Abraham's avatar
      Use better data structure to implement ResidueType · 17ff48f0
      Mark Abraham authored
      Now insertions and lookups occur in constant time, rather than linear
      time. This greatly improves the many lookups needed in grompp to
      build the ndx file.
      
      Renamed entry field as entries, which works better for naming a
      container.
      17ff48f0
  14. 31 Aug, 2021 1 commit
  15. 30 Aug, 2021 1 commit