Commits · master · Annajiat Alim Rasel / GROMACS

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Aug 19, 2021
- Avoid using cr->duty in setupStepWorkload · 65d00d30
  Szilárd Páll authored Aug 19, 2021 and Artem Zhmurov committed Aug 19, 2021
  
  65d00d30
- Revert "Add workaround for CorrelationsTest with Intel ICPX" · 5fa064d6
  Andrey Alekseenko authored Aug 19, 2021
  5fa064d6
- Use workload flags more in do_md() · a8203465
  Szilárd Páll authored Aug 18, 2021
  
  a8203465
- Fix stale link in warning message. · 12db7136
  Paul Bauer authored Jun 29, 2021 and Andrey Alekseenko committed Aug 19, 2021
  12db7136
- Add separate PME rank SimluationWorkload flags · d41b5ee3
  Szilárd Páll authored Aug 19, 2021 and Andrey Alekseenko committed Aug 19, 2021
  d41b5ee3
- Update Python package version to account for merge from gmxapi 0.2.2 · ede63013
  M. Eric Irrgang authored Aug 11, 2021
  
  ede63013
- Merge remote-tracking branch 'origin/release-2021' into merge-2021-into-master · 45ba560e
  Andrey Alekseenko authored Aug 19, 2021
  45ba560e
- Restrict scope of step and step_rel · 4e59c12c
  Mark Abraham authored Aug 19, 2021
  4e59c12c
- Clarify StepWorkload doxygen · 67a6a424
  Szilárd Páll authored Aug 18, 2021 and Artem Zhmurov committed Aug 19, 2021
  67a6a424
Aug 18, 2021
- Add PP decomposition simluationWorkload flags · 817bebae
  Szilárd Páll authored Aug 12, 2021
  817bebae
- Prepares for the branch GROMACS 2021.4 · c62c4994
  Sebastian Wingbermühle authored Aug 17, 2021 and Mark Abraham committed Aug 18, 2021
  
  c62c4994
- Introduce ObservablesReducer · d7e29859
  Mark Abraham authored Aug 18, 2021 and Joe Jordan committed Aug 18, 2021
  
  d7e29859
- Fix compiler warnings introduced in 8f6ea9eb (!1865) · 80af5fe8
  Andrey Alekseenko authored Aug 18, 2021
  80af5fe8
- Simplify nblib listed forces type tests · 9280a30e
  Joe Jordan authored Aug 18, 2021 and Artem Zhmurov committed Aug 18, 2021
  
  9280a30e
- GpuEventSynchronizer: extract backend-specific functionality · 8f6ea9eb
  Andrey Alekseenko authored Aug 18, 2021
  8f6ea9eb
- Prepares for the GROMACS 2021.3 release · 11266ae7
  Sebastian Wingbermühle authored Aug 17, 2021 and Mark Abraham committed Aug 18, 2021
  
  View commits for tag v2021.3 v2021.3
  11266ae7
- Ensure restart with update groups always works · cec56078
  Mark Abraham authored Aug 18, 2021
  
  cec56078
- Fix mdrun -ddorder pp_pme · 81327ca7
  Berk Hess authored Aug 18, 2021 and Mark Abraham committed Aug 18, 2021
  
  81327ca7
Aug 17, 2021
- Update GPU CI configuration · de0a07c2
  Mark Abraham authored Aug 17, 2021 and Andrey Alekseenko committed Aug 17, 2021
  de0a07c2
- Add workaround for CorrelationsTest with Intel ICPX · 79fa1193
  Andrey Alekseenko authored Aug 17, 2021 and Szilárd Páll committed Aug 17, 2021
  
  79fa1193
- Add basic tests for GpuEventSynchronizer · 22dd8ff8
  Andrey Alekseenko authored Aug 17, 2021 and Mark Abraham committed Aug 17, 2021
  
  22dd8ff8
- Move the ownership of the xUpdatedOnDevice event to update constraints · fa49c1d8
  Artem Zhmurov authored Aug 17, 2021 and Mark Abraham committed Aug 17, 2021
  
  fa49c1d8
- Make ExpfitTest.EffnERREST well defined · f3adc2fa
  Andrey Alekseenko authored Jul 01, 2021 and Artem Zhmurov committed Aug 17, 2021
  f3adc2fa
- Add Urey-Bradley listed interaction to nblib · 3957d080
  Joe Jordan authored Aug 17, 2021
  
  3957d080
- Random cosmetic fixes · 545ac79b
  Andrey Alekseenko authored Aug 17, 2021 and Mark Abraham committed Aug 17, 2021
  
  545ac79b
Aug 16, 2021
- Add common header to GpuEventSynchronizer · 33588f49
  Artem Zhmurov authored Aug 16, 2021 and Mark Abraham committed Aug 16, 2021
  33588f49
- Updates for updated Python version requirement. · 9b758766
  M. Eric Irrgang authored Aug 16, 2021 and Mark Abraham committed Aug 16, 2021
  9b758766
- Add `breathe` package to CI Python venvs. · 3c08f784
  M. Eric Irrgang authored Aug 16, 2021 and M. Eric Irrgang committed Aug 16, 2021
  3c08f784
- Remove support for Python 3.6 · 2299cdce
  Mark Abraham authored Aug 16, 2021 and Andrey Alekseenko committed Aug 16, 2021
  2299cdce
- grompp no longer modifies nstcomm · 6297ab9f
  Berk Hess authored Jun 29, 2021 and Mark Abraham committed Aug 16, 2021
  
  6297ab9f
- Updates to nblib listed forces kernels · 44faae71
  Joe Jordan authored Aug 16, 2021
  
  44faae71
- Rework nblib kernel checks and setup code · 87de5011
  Joe Jordan authored Aug 16, 2021 and Mark Abraham committed Aug 16, 2021
  
  87de5011
- Update regular CI images to OneAPI 2021.3.0 · afa3ba42
  Andrey Alekseenko authored Aug 13, 2021 and Artem Zhmurov committed Aug 16, 2021
  
  afa3ba42
Aug 15, 2021
- Do not allow AtomLocality::All for coordinates and velocities transfer. · 63e96b85
  Artem Zhmurov authored Aug 15, 2021 and Andrey Alekseenko committed Aug 15, 2021
  63e96b85
Aug 13, 2021
- Fix MSVC error in toppush.cpp · 21b60805
  Dmitry Morozov authored Aug 13, 2021 and Andrey Alekseenko committed Aug 13, 2021
  
  21b60805
- Provide better defaults for GMX_GPU_NB_CLUSTER_SIZE with SYCL · 1dc014e6
  Mark Abraham authored Aug 13, 2021 and Andrey Alekseenko committed Aug 13, 2021
  1dc014e6
- Remove duplicate waiting for coordinates · cff07e5a
  Andrey Alekseenko authored Aug 13, 2021 and Mark Abraham committed Aug 13, 2021
  
  cff07e5a
Aug 12, 2021
- Fix bugs in gmx chi and gmx angle · 1ba341e0
  Mark Abraham authored Aug 12, 2021 and Andrey Alekseenko committed Aug 12, 2021
  1ba341e0
- Added class for generating standard CP2K input · c8170794
  Dmitry Morozov authored Aug 12, 2021 and Mark Abraham committed Aug 12, 2021
  
  c8170794
- Nblib doc fixes · a29144a0
  Joe Jordan authored Aug 10, 2021 and Mark Abraham committed Aug 12, 2021
  a29144a0