Commits · master · fdommert / GROMACS

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Apr 14, 2021
- Use host buffer instead of host accessors in SYCL LeapFrog · b8602051
  Andrey Alekseenko authored Apr 14, 2021 and Artem Zhmurov committed Apr 14, 2021
  
  b8602051
- Pass forcerec arguments instead of forcerec to gmx_nb_free_energy_kernel · f7fc1160
  Joe Jordan authored Apr 14, 2021 and Paul Bauer committed Apr 14, 2021
  
  f7fc1160
- Modernize wallcycle counting · 2fcd9717
  Paul Bauer authored Apr 14, 2021 and Mark Abraham committed Apr 14, 2021
  
  2fcd9717
- Fix misc-misplaced-const clang-tidy warning · a08fab3e
  Andrey Alekseenko authored Apr 14, 2021 and Paul Bauer committed Apr 14, 2021
  a08fab3e
- Implement Nose-Hoover thermostat for leap-frog modular simulator · 07caa6cc
  Pascal Merz authored Oct 05, 2020 and Paul Bauer committed Apr 14, 2021
  07caa6cc
- Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable · a195ef37
  Andrey Alekseenko authored Apr 14, 2021 and Paul Bauer committed Apr 14, 2021
  
  a195ef37
Apr 13, 2021
- Implement dynamic pair search for EM · aa66efd3
  Berk Hess authored Apr 13, 2021 and Paul Bauer committed Apr 13, 2021
  
  aa66efd3
- Replace static trajectoryanalysismoduledata methods with instance methods · 6f2b291b
  Kevin Boyd authored Apr 12, 2021 and Paul Bauer committed Apr 13, 2021
  6f2b291b
- Remove thread-MPI limitation for GPU PP Halo exchange · 13678441
  Gaurav Garg authored Mar 25, 2021 and Mark Abraham committed Apr 13, 2021
  13678441
- Use array for term and foreign_term in gmx_enerdata_t · 7f63c12a
  Joe Jordan authored Apr 13, 2021
  
  7f63c12a
- Add basic position restraints test · 6db30989
  Kevin Boyd authored Apr 13, 2021 and Paul Bauer committed Apr 13, 2021
  
  6db30989
- Fix check source · ab5befb3
  Pascal Merz authored Apr 12, 2021 and Artem Zhmurov committed Apr 13, 2021
  ab5befb3
Apr 12, 2021
- Pass cFREEZE and cTC to update after DD partitioning · 0214184a
  Joe Jordan authored Apr 12, 2021 and Pascal Merz committed Apr 12, 2021
  
  0214184a
- Improve docs and naming for MdModulesNotifiers · d359c91d
  Mark Abraham authored Apr 12, 2021 and Pascal Merz committed Apr 12, 2021
  
  d359c91d
- Remove explicit dependency of EnergyData on thermostat / barostats · 2e8da9f2
  Pascal Merz authored Apr 12, 2021 and Joe Jordan committed Apr 12, 2021
  
  2e8da9f2
- Add unit test for the nonbonded fep kernel. · a8138a04
  Sebastian Kehl authored Apr 12, 2021 and Paul Bauer committed Apr 12, 2021
  
  a8138a04
- Workaround for compilation with hipSYCL 0.9.1 · 5a2a31b1
  Szilárd Páll authored Apr 12, 2021 and Artem Zhmurov committed Apr 12, 2021
  
  5a2a31b1
- Expose init_interaction_const and move to correct header/source · 1ff40130
  Joe Jordan authored Apr 12, 2021 and Mark Abraham committed Apr 12, 2021
  
  1ff40130
- Relax default tolerance on pressure comparisons · 84bc5eaa
  Mark Abraham authored Apr 12, 2021
  84bc5eaa
- Replace defines with constexpr in ishift · 54e7cd7f
  Joe Jordan authored Apr 12, 2021
  
  54e7cd7f
- Constructor for gmx_ekindata_t · 102da8b0
  Joe Jordan authored Apr 09, 2021 and Paul Bauer committed Apr 12, 2021
  102da8b0
- Prepare SelectionCollection for parallel analysis · 95a06911
  Kevin Boyd authored Apr 12, 2021 and Paul Bauer committed Apr 12, 2021
  
  95a06911
- Add a fourth coordinate to virial tests · a1a763c6
  Joe Jordan authored Apr 12, 2021 and Paul Bauer committed Apr 12, 2021
  
  a1a763c6
- Allow thermostat to scale velocities before and after step · 04c504db
  Pascal Merz authored Apr 02, 2021 and Paul Bauer committed Apr 12, 2021
  04c504db
- Add a note on early return in device buffer operations · 3a61909b
  Artem Zhmurov authored Apr 11, 2021 and Paul Bauer committed Apr 12, 2021
  3a61909b
- Clean some headers in NBNXM GPU · 95739787
  Artem Zhmurov authored Apr 11, 2021 and Paul Bauer committed Apr 12, 2021
  95739787
Apr 11, 2021
- Propagate from current rather than previous position · 0a6b3a99
  Pascal Merz authored Apr 08, 2021 and Mark Abraham committed Apr 11, 2021
  0a6b3a99
- Add GpuEventSynchronizer::isMarked to SYCL verion · e40677d8
  Andrey Alekseenko authored Apr 09, 2021 and Artem Zhmurov committed Apr 11, 2021
  e40677d8
- template: fix build · ca40c0d7
  Christoph Junghans authored Apr 09, 2021 and Mark Abraham committed Apr 11, 2021
  
  ca40c0d7
- Move ScalingMatrix to common GPU update code. · 74e16bb6
  Andrey Alekseenko authored Apr 09, 2021 and Mark Abraham committed Apr 11, 2021
  74e16bb6
- Add early returns in clearDeviceBuffer(...) in OpenCL and CUDA · e8ed6587
  Artem Zhmurov authored Apr 02, 2021 and Andrey Alekseenko committed Apr 11, 2021
  e8ed6587
- Pass ref_t to initialize_lambdas · d8516267
  Joe Jordan authored Apr 11, 2021 and Andrey Alekseenko committed Apr 11, 2021
  
  d8516267
Apr 10, 2021
- Fix several errors when compiling with MSVC · 659677fb
  Dmitry Morozov authored Apr 07, 2021 and Andrey Alekseenko committed Apr 10, 2021
  
  659677fb
- Minor forcerec cleanup · 93a1ce64
  Joe Jordan authored Apr 06, 2021 and Andrey Alekseenko committed Apr 10, 2021
  93a1ce64
- Clean up leaks · a2e9f44b
  Kevin Boyd authored Apr 10, 2021 and Andrey Alekseenko committed Apr 10, 2021
  
  a2e9f44b
Apr 03, 2021
- Rename NBAtomData into NBAtomDataGpu · 69edbe08
  Artem Zhmurov authored Apr 03, 2021
  69edbe08
Apr 02, 2021
- Replace gmx_mtop_ilistloop_all · 6dbf35dd
  Paul Bauer authored Apr 02, 2021 and Artem Zhmurov committed Apr 02, 2021
  
  6dbf35dd
- Move domdec/partition into gmx namespace; minor cleanup · f229bfeb
  Joe Jordan authored Apr 01, 2021 and Artem Zhmurov committed Apr 02, 2021
  f229bfeb
- Ensure coordinates are copied for dipole moment calculation · ce9de9e9
  Andrey Alekseenko authored Apr 01, 2021 and Artem Zhmurov committed Apr 02, 2021
  ce9de9e9
- Make FileOptionTypes enum class · 8ea568f0
  Paul Bauer authored Apr 01, 2021 and Artem Zhmurov committed Apr 02, 2021
  8ea568f0