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Apr 01, 2024
- fix: there is a bug when warp_size=64, so update nbnxm_cuda_kernel_utils.cuh · dbd2b25e
  feng_shuai authored Apr 01, 2024
  
  dbd2b25e
Mar 28, 2024
- Add overloads and tests to matrix IO · 5ceafd61
  Paul Bauer authored Mar 28, 2024 and Magnus Lundborg committed Mar 28, 2024
  5ceafd61
- Avoid using NBNxM kernel enums when possible · 5e79847a
  Berk Hess authored Mar 28, 2024 and Magnus Lundborg committed Mar 28, 2024
  5e79847a
Mar 26, 2024
- Remove unused stuff from (cuda|ocl|sycl)utils.(cu)?h · b4616e92
  Andrey Alekseenko authored Mar 01, 2024 and Paul Bauer committed Mar 26, 2024
  
  b4616e92
- Second attempt at fixing NVCC++ crash · d60039d1
  Magnus Lundborg authored Mar 26, 2024 and Paul Bauer committed Mar 26, 2024
  d60039d1
- Extract packed float implementation from SYCL only build · abaa23b2
  Paul Bauer authored Mar 26, 2024 and Magnus Lundborg committed Mar 26, 2024
  abaa23b2
Mar 25, 2024
- Fix NVC++ crash · 32272824
  Andrey Alekseenko authored Mar 25, 2024 and Paul Bauer committed Mar 25, 2024
  32272824
- Reorganize NBNxM boundingbox include files · 56824d64
  Berk Hess authored Mar 25, 2024 and Magnus Lundborg committed Mar 25, 2024
  56824d64
- Remove unused DeviceContext fields · 311150c0
  Andrey Alekseenko authored Mar 25, 2024 and Magnus Lundborg committed Mar 25, 2024
  
  311150c0
- Document GPU kernel logical and optimization · 858af7c1
  Berk Hess authored Mar 25, 2024
  
  858af7c1
Mar 22, 2024
- Langevin (SD) integrator tests · 85d15a51
  Magnus Lundborg authored Mar 22, 2024 and Paul Bauer committed Mar 22, 2024
  85d15a51
Mar 21, 2024
- Add support for nvc++ compiler · c7934398
  Mahesh Doijade authored Mar 21, 2024 and Andrey Alekseenko committed Mar 21, 2024
  c7934398
- Start adding HIP specific methods to gpu_utils · b62e46e0
  Paul Bauer authored Mar 21, 2024
  b62e46e0
Mar 20, 2024
- cppcheck: constVariablePointer fix · 3f901d37
  Julien Nabet authored Mar 20, 2024 and Paul Bauer committed Mar 20, 2024
  
  3f901d37
- Add rocprim as required package for HIP build · f37a1b9e
  Paul Bauer authored Mar 20, 2024
  f37a1b9e
- Use SIMD kernel macro on top of GMX_SIMD · 2ca087cb
  Berk Hess authored Mar 20, 2024 and Paul Bauer committed Mar 20, 2024
  
  2ca087cb
- Consistently use NB-LIB acronym in docs and comments · 3f6c753f
  Vedran Miletić authored Mar 18, 2024 and Magnus Lundborg committed Mar 20, 2024
  3f6c753f
Mar 19, 2024
- CMake: small cleanup · 86005361
  Andrey Alekseenko authored Mar 19, 2024
  86005361
- Clean up NBNxM bounding box distance calculation · 3b5bc13f
  Berk Hess authored Mar 19, 2024
  
  3b5bc13f
- Set minimum HIP version to 5.2 · d85e4c8c
  Paul Bauer authored Mar 19, 2024 and Andrey Alekseenko committed Mar 19, 2024
  d85e4c8c
- Add missing rocprim package for containers with HIP · f45cf33a
  Paul Bauer authored Mar 19, 2024
  f45cf33a
- Add tests for math using complex numbers · 4265f157
  Paul Bauer authored Mar 19, 2024 and Magnus Lundborg committed Mar 19, 2024
  4265f157
- Avoid redundant "constexpr inline" in function declaraions · 9e3a5c3b
  Andrey Alekseenko authored Mar 19, 2024
  9e3a5c3b
Mar 18, 2024
- Unify SIMD pair search · 572562a9
  Berk Hess authored Mar 18, 2024 and Magnus Lundborg committed Mar 18, 2024
  572562a9
- Remove last NBNxM hardcoded cluster sizes · d4140610
  Berk Hess authored Mar 18, 2024 and Andrey Alekseenko committed Mar 18, 2024
  d4140610
Mar 14, 2024
- Fix GPU NBNxM cluster size in buffer estimate · d8d6543d
  Berk Hess authored Mar 11, 2024
  d8d6543d
Mar 12, 2024
- Merge branch release-2024 into main · 21efcd32
  Mark Abraham authored Mar 13, 2024
  
  21efcd32
Mar 13, 2024
- Update development guide policy on namespace usage · ae2782cf
  Mark Abraham authored Mar 13, 2024 and Paul Bauer committed Mar 13, 2024
  ae2782cf
Mar 12, 2024
- Convert comments to Doxygen in idef/ifunc · cd59fb1d
  Vedran Miletić authored Mar 12, 2024 and Paul Bauer committed Mar 12, 2024
  
  cd59fb1d
- SYCL: Pass rolling prune part via global memory · 219026b9
  Andrey Alekseenko authored Mar 12, 2024 and Szilárd Páll committed Mar 12, 2024
  219026b9
- Merge branch release-2023 into release-2024 · fc7b2170
  Mark Abraham authored Mar 12, 2024
  
  fc7b2170
- Fix PBC treatment for Verlet buffer density · 433086ae
  Berk Hess authored Mar 12, 2024 and Mark Abraham committed Mar 12, 2024
  433086ae
Mar 11, 2024
- Separate scheduling events for X and F GPU halo exchanges · 8b707e14
  Alan Gray authored Mar 07, 2024
  8b707e14
Mar 08, 2024
- cppcheck: fix passedByValue refs · 91d8144f
  Julien Nabet authored Mar 08, 2024 and Andrey Alekseenko committed Mar 08, 2024
  91d8144f
Mar 07, 2024
- Added std:: prefix to remaining occurences of va_list · 93ab4eeb
  Vedran Miletić authored Aug 13, 2023 and Vedran Miletić committed Mar 07, 2024
  
  93ab4eeb
- Added std:: prefix to remaining occurence of nextafterf · 2e7c2dfb
  Vedran Miletić authored Aug 13, 2023 and Vedran Miletić committed Mar 07, 2024
  
  2e7c2dfb
- Added std:: prefix to remaining occurences of rint{,f} · f86a1799
  Vedran Miletić authored Aug 11, 2023 and Vedran Miletić committed Mar 07, 2024
  
  f86a1799
- Added std:: prefix to remaining occurences of {,l}round · 9ee81caf
  Vedran Miletić authored Aug 11, 2023 and Vedran Miletić committed Mar 07, 2024
  
  9ee81caf
- Added std:: prefix to remaining occurences of floor · 19c6309f
  Vedran Miletić authored Aug 11, 2023 and Vedran Miletić committed Mar 07, 2024
  
  19c6309f
- Added std:: prefix to remaining occurences of ceil · c4beb620
  Vedran Miletić authored Aug 11, 2023 and Vedran Miletić committed Mar 07, 2024
  
  c4beb620