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Dec 02, 2021
- Fix simulationWorkload.useGpuPmeFft value · 88b93e65
  Gaurav Garg authored Dec 02, 2021 and Andrey Alekseenko committed Dec 02, 2021
  88b93e65
- Fix SYCL DPC++ build with FFTW3 · 828e2d57
  Andrey Alekseenko authored Dec 02, 2021 and Sebastian Wingbermühle committed Dec 02, 2021
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- Fix missing x copy to GPU · 0ee85a7e
  Szilárd Páll authored Dec 02, 2021 and Andrey Alekseenko committed Dec 02, 2021
  0ee85a7e
- Fix squash of merge from release-2021 · 7a0d42b4
  Andrey Alekseenko authored Dec 02, 2021
  7a0d42b4
Dec 01, 2021
- Add SYCL release highlights and the link to Spotify playlist · 9a23404a
  Andrey Alekseenko authored Dec 01, 2021
  
  9a23404a
- Fix pdb2gmx interactive protonation state selection · c554f496
  Eliane Briand authored Dec 01, 2021 and Andrey Alekseenko committed Dec 01, 2021
  c554f496
- Fix check-source errors · 5641a0c6
  Joe Jordan authored Dec 01, 2021 and Andrey Alekseenko committed Dec 01, 2021
  
  5641a0c6
- Note which version of clang-format is needed in dev docs · c3a7db14
  Joe Jordan authored Dec 01, 2021 and Paul Bauer committed Dec 01, 2021
  
  c3a7db14
- Allow check-source to pass · 36612d8a
  Joe Jordan authored Dec 01, 2021 and Andrey Alekseenko committed Dec 01, 2021
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- Default to using direct GPU communication with tMPI · cd114316
  Szilárd Páll authored Dec 01, 2021 and Mark Abraham committed Dec 01, 2021
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- Use dynamic registration for PME gather unit tests · aa3e6f17
  Mark Abraham authored Dec 01, 2021 and Andrey Alekseenko committed Dec 01, 2021
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- Disable DD again in serial with GPU or without PME · c96c7c96
  Berk Hess authored Dec 01, 2021 and Joe Jordan committed Dec 01, 2021
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- Allow free energy calcs with linear potentials · cba10a7a
  David van der Spoel authored Dec 01, 2021 and Andrey Alekseenko committed Dec 01, 2021
  cba10a7a
- Clang tidy fix · 390e1514
  Mark Abraham authored Dec 01, 2021 and Andrey Alekseenko committed Dec 01, 2021
  
  390e1514
- Explicitly list all users in StatePropagatorDataGpu construction and reinitialization · d13c5a6d
  Artem Zhmurov authored Dec 01, 2021 and Mark Abraham committed Dec 01, 2021
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- Wait for PME results if running AWH with FEP · e01550de
  Szilárd Páll authored Dec 01, 2021 and Mark Abraham committed Dec 01, 2021
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- Update llvm-cuda-hipsycl-rocm container · 4c985617
  Andrey Alekseenko authored Dec 01, 2021 and Mark Abraham committed Dec 01, 2021
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Nov 30, 2021
- Add release note for modular simulator · 85af9137
  Pascal Merz authored Nov 30, 2021 and Mark Abraham committed Nov 30, 2021
  85af9137
- Add nightly test with SYCL L0 and GPU Update · 87427d99
  Andrey Alekseenko authored Nov 30, 2021 and Mark Abraham committed Nov 30, 2021
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- Fix configure with BUILD_TESTING=OFF · 08b14314
  Andrey Alekseenko authored Nov 30, 2021 and Mark Abraham committed Nov 30, 2021
  08b14314
- Add grompp improvements to release notes · d5e0a174
  Mark Abraham authored Nov 30, 2021
  
  d5e0a174
- Use GPU FFT by default with hipSYCL+RocFFT · 6fae6b26
  Andrey Alekseenko authored Nov 30, 2021 and Mark Abraham committed Nov 30, 2021
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- Fix SYCL build with newer cmake · b8ba3f16
  Roland Schulz authored Nov 30, 2021 and Szilárd Páll committed Nov 30, 2021
  
  b8ba3f16
- Remove duplicate wait with GPU PME and GPU Update · 24ef4617
  Andrey Alekseenko authored Nov 30, 2021 and Szilárd Páll committed Nov 30, 2021
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Nov 29, 2021
- Enabling of NVidia PTX backend for SYCL & nbnxmKernel performance optimizations · 458e7495
  Anton Gorshkov authored Nov 29, 2021 and Roland Schulz committed Nov 29, 2021
  
  458e7495
- Add *runtime_args* kwarg for gmxapi.mdrun · df7747c3
  M. Eric Irrgang authored Nov 29, 2021
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Nov 27, 2021
- Modernize SYCL code · 0ac935c7
  Andrey Alekseenko authored Nov 25, 2021 and Roland Schulz committed Nov 27, 2021
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Nov 26, 2021
- Lower mixed-mode tolerance in ExactContinuation test · 6ec8182d
  Szilárd Páll authored Nov 26, 2021 and Mark Abraham committed Nov 26, 2021
  6ec8182d
- Add GPU direct communication to the GPU usage report · 7eb936a3
  Szilárd Páll authored Nov 26, 2021 and Mark Abraham committed Nov 26, 2021
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- Use static in declaration of template function · af0f2f5a
  Mark Abraham authored Nov 26, 2021 and Paul Bauer committed Nov 26, 2021
  
  af0f2f5a
- Catch compilation errors during build rather than test phase · 880faad7
  Mark Abraham authored Nov 26, 2021
  
  880faad7
- Deprecate GMX chi · ded48346
  Andrey Alekseenko authored Nov 26, 2021 and Mark Abraham committed Nov 26, 2021
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- Improved Arm SVE vectorization backend · 0d3b8ef9
  Bine Brank authored Nov 26, 2021 and Szilárd Páll committed Nov 26, 2021
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- Improve PME end-to-end tests · 588c6899
  Mark Abraham authored Nov 26, 2021
  
  588c6899
- Improve function inlining in CUDA kernels · 4c65be6e
  Szilárd Páll authored Oct 29, 2021 and Andrey Alekseenko committed Nov 26, 2021
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- Added documentation for the linear angle potential. · e29ab26d
  David van der Spoel authored Nov 15, 2021 and Andrey Alekseenko committed Nov 26, 2021
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- Really make fft-test a SLOW_TEST · 9d6c0436
  Mark Abraham authored Nov 26, 2021 and Paul Bauer committed Nov 26, 2021
  
  9d6c0436
- Tidying for gmxapi and Python testing. · 94767513
  M. Eric Irrgang authored Nov 26, 2021 and Andrey Alekseenko committed Nov 26, 2021
  
  94767513
- Remove tabs from CMake files · 04e97241
  Andrey Alekseenko authored Nov 26, 2021
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Nov 25, 2021
- Annotate fft-test as a SLOW_TEST because sometimes it is · 8b68b44f
  Mark Abraham authored Nov 25, 2021 and Andrey Alekseenko committed Nov 25, 2021
  
  8b68b44f