Commits · main · Philip Turner / GROMACS

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Nov 11, 2022
- Address Clang's -Wcast-function-type-strict warning · 49fac8a8
  Andrey Alekseenko authored Nov 09, 2022
  49fac8a8
- Add fep exclusion check at pairlist generation · 5d085c65
  Berk Hess authored Nov 11, 2022 and Andrey Alekseenko committed Nov 11, 2022
  5d085c65
- SYCL nbnxm: use fractf AMD intrinsic · 0ae695b3
  Szilárd Páll authored Nov 11, 2022 and Andrey Alekseenko committed Nov 11, 2022
  0ae695b3
- Documentation update developer mailing list info · 0cc22e34
  Carsten authored Nov 11, 2022 and Mark Abraham committed Nov 11, 2022
  0cc22e34
- SYCL: Fix assertion in MKL GPU FFT · 22e07ec8
  Andrey Alekseenko authored Nov 11, 2022 and Mark Abraham committed Nov 11, 2022
  22e07ec8
- Make t_commrec own gmx_domdec_t · 8fbb6c3f
  Berk Hess authored Nov 11, 2022 and Mark Abraham committed Nov 11, 2022
  8fbb6c3f
Nov 09, 2022
- Slightly increase tolerance for Parinello Rahman test · adada304
  Alan Gray authored Nov 08, 2022 and Paul Bauer committed Nov 09, 2022
  adada304
- CUDA Graphs: Fix and check the event states · cc56a683
  Andrey Alekseenko authored Nov 09, 2022
  cc56a683
- SYCL: Clean-up GPU FFT selection logic · 891c38ba
  Andrey Alekseenko authored Nov 09, 2022 and Mark Abraham committed Nov 09, 2022
  891c38ba
- Add test on consistency of graph capture and usage functions · 5507cf1c
  Alan Gray authored Nov 09, 2022 and Andrey Alekseenko committed Nov 09, 2022
  5507cf1c
Nov 08, 2022
- hipSYCL: Use coarse-grained events · e46754a0
  Andrey Alekseenko authored Nov 08, 2022 and Szilárd Páll committed Nov 08, 2022
  e46754a0
Nov 07, 2022
- Add explicit unroll to SYCL nbnxm kernel jm loop · 29ee5914
  Szilárd Páll authored Nov 07, 2022 and Mark Abraham committed Nov 07, 2022
  29ee5914
- Support both 64-wide and 32-wide NBNXM kernels in one build · 11e5afc3
  Andrey Alekseenko authored Nov 07, 2022
  11e5afc3
- CI: Switch gromacs:gcc-9-cuda-11.0.3 to RelWithAssert build · 5670dc63
  Andrey Alekseenko authored Nov 02, 2022 and Mark Abraham committed Nov 07, 2022
  5670dc63
- CI: Update IntelLLVM image · e9a347c2
  Andrey Alekseenko authored Nov 07, 2022 and Mark Abraham committed Nov 07, 2022
  e9a347c2
Nov 06, 2022
- SYCL nbnxm: allow disabling cluster splitting · e5a2e1c6
  Szilárd Páll authored Aug 17, 2022 and Andrey Alekseenko committed Nov 06, 2022
  e5a2e1c6
- Fix MSVC+OpenCL build · f1e6dbe7
  Andrey Alekseenko authored Nov 06, 2022 and Paul Bauer committed Nov 06, 2022
  f1e6dbe7
- Fix clang-tidy and clang-format complaints · 35b5050f
  Andrey Alekseenko authored Nov 06, 2022 and Paul Bauer committed Nov 06, 2022
  35b5050f
Nov 04, 2022
- Enable using Apple silicon GPUs with OpenCL · d930828d
  Philip Turner authored Nov 04, 2022 and Szilárd Páll committed Nov 04, 2022
  d930828d
- Silence GCC warning when building bundled TNG lib · a9a1f4aa
  Andrey Alekseenko authored Nov 04, 2022
  a9a1f4aa
- Enable graph update rather than re-instantiation on single-GPU · b1335cfa
  Alan Gray authored Nov 04, 2022 and Andrey Alekseenko committed Nov 04, 2022
  b1335cfa
- Avoid passing stepWorkload to setupDomainLifetimeWorkload() · 3f4b2552
  Szilárd Páll authored Nov 04, 2022 and Andrey Alekseenko committed Nov 04, 2022
  3f4b2552
- Add atom indices to grompp exclusion distance warning · f90442d2
  Berk Hess authored Nov 04, 2022 and Paul Bauer committed Nov 04, 2022
  
  f90442d2
- Remove dependence of nstglobalcomm on nstlist · 90958421
  Berk Hess authored Nov 04, 2022 and Paul Bauer committed Nov 04, 2022
  90958421
- Fix NPH coordination tests · 7166a63f
  Berk Hess authored Nov 04, 2022 and Paul Bauer committed Nov 04, 2022
  7166a63f
Nov 03, 2022
- Handle ensemble-T with simulated annealing · b11f8b77
  Berk Hess authored Nov 03, 2022 and Andrey Alekseenko committed Nov 03, 2022
  b11f8b77
- No longer pass nstglobalcomm to dd_partition_system() · 4d823e35
  Berk Hess authored Nov 03, 2022 and Szilárd Páll committed Nov 03, 2022
  4d823e35
Nov 02, 2022
- Fix clang-tidy complaints · 03cba29a
  Andrey Alekseenko authored Nov 02, 2022
  03cba29a
- Permit CMake-time configuration of NB GPU cluster structure · 7cdc7983
  Mark Abraham authored Nov 02, 2022
  7cdc7983
Nov 01, 2022
- Enable most NPH tests again · ec9764f2
  Berk Hess authored Nov 01, 2022 and Mark Abraham committed Nov 01, 2022
  ec9764f2
- Increase mdrun atom limit to max int · 835ff497
  Berk Hess authored Nov 01, 2022 and Szilárd Páll committed Nov 01, 2022
  835ff497
- Fix OpenCL Gather kernel on AMD RDNA2 · 7dba7461
  Andrey Alekseenko authored Nov 01, 2022
  7dba7461
- Add ensemble temperature mdp options · 8ab030a7
  Berk Hess authored Nov 01, 2022 and Andrey Alekseenko committed Nov 01, 2022
  8ab030a7
- Free CUDA graph and executable instance · 87d2344d
  Szilárd Páll authored Nov 01, 2022 and Andrey Alekseenko committed Nov 01, 2022
  87d2344d
- Add required sync for multi-GPU graphs · aa0fb999
  Alan Gray authored Nov 01, 2022 and Andrey Alekseenko committed Nov 01, 2022
  aa0fb999
- Add CUDA hint to toolchain hints file. · 6c460a58
  M. Eric Irrgang authored Oct 20, 2022 and Mark Abraham committed Nov 01, 2022
  6c460a58
- Remove 1-4 detail from AtomInfo charge perturbation flag · 5629e282
  Berk Hess authored Nov 01, 2022 and Andrey Alekseenko committed Nov 01, 2022
  5629e282
- CUDA Graph state tracking · 5acef926
  Alan Gray authored Oct 25, 2022 and Szilárd Páll committed Nov 01, 2022
  5acef926
Oct 31, 2022
- Fix clang-tidy complaint · 62b7f712
  Andrey Alekseenko authored Oct 31, 2022
  62b7f712
- Provide a black-compatible flake8 config file. · 20f962cb
  M. Eric Irrgang authored Oct 20, 2022 and Paul Bauer committed Oct 31, 2022
  20f962cb