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Oct 15, 2025
- Notify GROMACS of FMM direct-interaction handling · a31febd5
  Muhammad Umair Sadiq authored Oct 15, 2025 and Mark Abraham committed Oct 15, 2025
  a31febd5
- Explicitly specify pinning in PairlistSets ctor · 9006a5a7
  Andrey Alekseenko authored Oct 15, 2025 and Paul Bauer committed Oct 15, 2025
  9006a5a7
Oct 14, 2025
- Avoid out-of-bounds access in an assertion · 16df2693
  Andrey Alekseenko authored Oct 14, 2025
  16df2693
- Fix compiler warning in nnpot model · 320a41b4
  Lukas Müllender authored Oct 14, 2025
  
  320a41b4
- Flesh out LinkFrontier struct into LinkFrontierAtom class · b29671a8
  Lukas Müllender authored Oct 14, 2025 and Paul Bauer committed Oct 14, 2025
  b29671a8
Oct 13, 2025
- Enable post-merge Intel MPI test configurations · f7706996
  Mark Abraham authored Oct 13, 2025 and Andrey Alekseenko committed Oct 13, 2025
  
  f7706996
- Template direct halo buffer operations on cluster size · c0cf173f
  Berk Hess authored Oct 13, 2025 and Andrey Alekseenko committed Oct 13, 2025
  
  c0cf173f
- Preliminary fixes for HIP VkFFT · 44f0e7e2
  Paul Bauer authored Oct 13, 2025
  44f0e7e2
- Only create PmeLoadBalancing when supported · cef8a1fc
  Berk Hess authored Oct 09, 2025 and Paul Bauer committed Oct 13, 2025
  
  cef8a1fc
- Link H5md module to libgromacs · 5496130f
  Petter Johansson authored May 15, 2025
  
  5496130f
Oct 11, 2025
- Enable non-blocking receive for PME force transfers · 792a1f05
  Alan Gray authored Oct 11, 2025 and Andrey Alekseenko committed Oct 11, 2025
  792a1f05
Oct 10, 2025
- Change PME load balancing struct to a pimpled class · 7e1084bd
  Berk Hess authored Oct 10, 2025 and Mark Abraham committed Oct 10, 2025
  7e1084bd
- Add H5mdScalarFrameDataSet class · da046af2
  Petter Johansson authored Oct 10, 2025
  da046af2
- gpu_utils: add third stream/queue priority level · 1a2dff23
  Szilárd Páll authored Oct 10, 2025 and Paul Bauer committed Oct 10, 2025
  1a2dff23
Oct 09, 2025
- Extract PME load balancing setup application to function · bc63fd09
  Berk Hess authored Oct 09, 2025 and Paul Bauer committed Oct 09, 2025
  bc63fd09
- Add MDModules notification for pairlist construction · b5a78fc7
  Berk Hess authored Oct 09, 2025 and Paul Bauer committed Oct 09, 2025
  b5a78fc7
- Add HIP types for shared device code · 2b58c8cb
  Paul Bauer authored Oct 09, 2025
  2b58c8cb
Oct 08, 2025
- Remove dead things · ed107b3d
  Andrey Alekseenko authored Oct 09, 2025
  ed107b3d
- Activate GPU halo-exchange tests for library MPI and SYCL · ed4707b5
  Mark Abraham authored Oct 08, 2025 and Andrey Alekseenko committed Oct 08, 2025
  ed4707b5
- Remove unreachable `return` · c6ec93f3
  Andrey Alekseenko authored Oct 08, 2025 and Berk Hess committed Oct 08, 2025
  c6ec93f3
- Migrate topology preprocessing · 7a30c21b
  Lukas Müllender authored Oct 08, 2025
  7a30c21b
- Make AWH equilibration check default and increase the tolerance · fcf7fb64
  Berk Hess authored Oct 08, 2025
  fcf7fb64
- Support GPU halo-exchange tests with lib MPI and on SYCL · 4edf38fe
  Mark Abraham authored Oct 08, 2025 and Paul Bauer committed Oct 08, 2025
  4edf38fe
Oct 07, 2025
- Allow compute_globals() to only compute ekin · 6b655c53
  Berk Hess authored Oct 07, 2025 and Andrey Alekseenko committed Oct 08, 2025
  6b655c53
- CMake: clean up CUDA handling · 63b52fd0
  Andrey Alekseenko authored Oct 07, 2025 and Paul Bauer committed Oct 07, 2025
  63b52fd0
- Add option to report CPU affinities · e3e979cd
  Andrey Alekseenko authored Oct 07, 2025 and Paul Bauer committed Oct 07, 2025
  e3e979cd
- Change update stream to high priority · 7bd30da8
  Szilárd Páll authored Oct 06, 2025 and Andrey Alekseenko committed Oct 07, 2025
  7bd30da8
- Move local arguments of LocalTopologyChecker · 12c7328e
  Berk Hess authored Oct 01, 2025
  12c7328e
Oct 04, 2025
- Converted IFunc enum to enum class · ebb863e3
  Vedran Miletić authored Aug 07, 2025
  
  ebb863e3
- Fix missing entries · c931aee6
  Vedran Miletić authored Sep 02, 2025
  
  c931aee6
Oct 03, 2025
- Remove charmm27.ff dihedraltype 9 duplicates · df184268
  Berk Hess authored Oct 03, 2025 and Paul Bauer committed Oct 03, 2025
  df184268
- Avoid out of range bitshift in NBNxM SIMD masks · 35cfdbc1
  Berk Hess authored Oct 03, 2025 and Paul Bauer committed Oct 03, 2025
  35cfdbc1
- Add MpiComm::collectStrings · 7a7d0205
  Andrey Alekseenko authored Oct 03, 2025 and Paul Bauer committed Oct 03, 2025
  7a7d0205
- Use GoogleTest parameterization for halo-exchange tests · 211f8eba
  Mark Abraham authored Oct 03, 2025 and Andrey Alekseenko committed Oct 03, 2025
  211f8eba
- Merge release-2025 into main · 25737cc1
  Berk Hess authored Oct 03, 2025
  
  25737cc1
- Correct kinetic energy at mdrun interruption · 14371ae2
  Berk Hess authored Oct 03, 2025 and Paul Bauer committed Oct 03, 2025
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Oct 02, 2025
- Add list formatter utility · e496389d
  Andrey Alekseenko authored Oct 02, 2025
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- Use clusters instead of cells in direct halo exchange · 685f3c80
  Berk Hess authored Oct 02, 2025 and Szilárd Páll committed Oct 02, 2025
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- Add getSimplePairList() · ba758766
  Berk Hess authored Oct 02, 2025 and Lukas Müllender committed Oct 02, 2025
  ba758766
- Don't report GPU Aware MPI status if we don't have GPUs · 601ee3bc
  Andrey Alekseenko authored Oct 02, 2025 and Paul Bauer committed Oct 02, 2025
  
  601ee3bc