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Commits on Mar 13, 2025

• Make MD module docs introduction up to date

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  berkhess

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  al42and

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• Rename the post-step PME GPU function

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  mabraham

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• Move haveDynamicBox to SimulationWorkload

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  mabraham

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Commits on Mar 12, 2025

• Add helper class for testing analysis tools

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  pjohansson

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  acmnpv

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• Merge branch release-2025 into main

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  acmnpv

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• Add new quote

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  acmnpv

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  mabraham

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• Prepare branch for 2025.2 point release

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  lmuellender

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  mabraham

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Commits on Mar 11, 2025

• Add infrastructure for multi-rank tests with unique reference data

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  mabraham

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  acmnpv

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• GROMACS 2025.1 release

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  lmuellender

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• Avoid warnings with GCC before 12

  

  mabraham

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  acmnpv

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• Preparatory refactoring of test reference data handling

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  mabraham

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  acmnpv

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• Grompp no longer suggests changing nstlist

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  mabraham

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• Correct run time log message to recommend NEON over SVE for CPU builds with Neoverse-v2 hardware

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  aniabrown-nvidia

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  pszi1ard

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• Respect more OpenMP library attempts to manage thread affinity

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  mabraham

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• ci: Fix coverage artifact upload

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  al42and

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  mabraham

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Commits on Mar 10, 2025

• Fixed cross-compile with MinGW GCC on Linux

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  Vedran Miletić

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Commits on Mar 8, 2025

• Remove support for Intel Xeon Phi

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  mabraham

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  al42and

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• H5md: Add openGroup function and unit tests for HDF5 group opening and closing

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  pjohansson

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  mabraham

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Commits on Mar 7, 2025

• Fix segfault in NNPot with domain decomposition

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  lmuellender

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  acmnpv

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• Fix conditional for buffer pinning in shellfc

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Commits on Mar 6, 2025

• Fix a hang with NVSHMEM with increasing and decreasing number of communication pulses

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  mdoijade

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  al42and

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• Fix build with ACpp and HeFFTe

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  al42and

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  pszi1ard

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• Further relax MdrunIOTest tolerance

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  mabraham

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  acmnpv

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• Minor re-ordering of refdata code to facilitate future changes

  

  mabraham

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• Add and use more MPI tags for GPU PME<->PP communication

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  mabraham

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  berkhess

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• Remove warning about amount of generated data from mdrun

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  pjohansson

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  berkhess

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• H5md: Add 1d dataset creation for primitives

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  pjohansson

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  mabraham

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Commits on Mar 5, 2025

• Fix parsing of CMAP types with extra whitespace

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  Vedran Miletić

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• Use RVec and gmx_restrict consistently in update code

  mabraham

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Commits on Mar 4, 2025

• Fix PME-PP direct GPU communication with threadMPI

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  al42and

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• Fix build with GMX_USE_MUPARSER=None

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  al42and

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  mabraham

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• Convert acceleration groups to std::vector<gmx::RVec>

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  mabraham

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  al42and

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• Use constexpr methods to decide on bounding box setting

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  acmnpv

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Commits on Mar 3, 2025

• Add option to avoid check for simulation parts with -multidir

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  berkhess

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Commits on Feb 28, 2025

• Avoid use of void* for MPI_Comm in no-MPI build

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  mabraham

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  al42and

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