Commits · main · googyer / GROMACS

Browse files

May 27, 2022
- Compartmentalize "taskassignment" as an OBJECT target. · a0566664
  M. Eric Irrgang authored May 25, 2022 and Paul Bauer committed May 27, 2022
  a0566664
May 26, 2022
- Remove more unused fields and declarations · 97732823
  Andrey Alekseenko authored May 26, 2022
  97732823
May 25, 2022
- Check for test existence before setting CMake properties. · 371a51e9
  M. Eric Irrgang authored May 25, 2022
  371a51e9
- Fix clang-tidy warnings, improve variable naming · 21bef2de
  Andrey Alekseenko authored May 25, 2022 and Paul Bauer committed May 25, 2022
  21bef2de
- Merge remote-tracking branch 'origin/release-2022' into main · 8de0e0bb
  Szilárd Páll authored May 25, 2022
  8de0e0bb
- Full PME decomposition based on Heffte · 441b96f9
  Gaurav Garg authored May 25, 2022 and Szilárd Páll committed May 25, 2022
  441b96f9
May 24, 2022
- Make options a real object library · 7b3dd760
  Paul Bauer authored May 24, 2022 and Mark Abraham committed May 24, 2022
  7b3dd760
- Fix clang-tidy errors due to MR !2625 · 2806d6e4
  Gaurav Garg authored May 24, 2022
  2806d6e4
- Correctly assign periodic cmap torsion · cc6e0c68
  Erik Lindahl authored May 24, 2022 and Paul Bauer committed May 24, 2022
  cc6e0c68
- Fix minCellSizeForAtomDisplacement for GPU PME halo calculation · 4f7a8cd9
  Szilárd Páll authored May 24, 2022 and Paul Bauer committed May 24, 2022
  4f7a8cd9
May 23, 2022
- PME GPU halo exchange code path fixes and optimizations · 60136e11
  Gaurav Garg authored May 23, 2022 and Andrey Alekseenko committed May 23, 2022
  60136e11
May 21, 2022
- Remove unused member functions from MDAtoms · 0344dca6
  Christian Blau authored May 21, 2022 and Andrey Alekseenko committed May 21, 2022
  
  0344dca6
- Add post-merge CUDA Compute Sanitizer job · a373191a
  Andrey Alekseenko authored May 21, 2022
  a373191a
- PME GPU: Don't copy uninitialized spline data · 024d3949
  Andrey Alekseenko authored May 21, 2022 and Szilárd Páll committed May 21, 2022
  024d3949
May 20, 2022
- Remove member functions that were declared but never defined · 37027e73
  Andrey Alekseenko authored May 20, 2022
  37027e73
May 19, 2022
- Unpack mdatoms data to listed forces calculate call · 555d97db
  Joe Jordan authored May 19, 2022 and Andrey Alekseenko committed May 19, 2022
  555d97db
- Permit makeArrayRef to work with reference for bool views · 6bbb33bf
  Mark Abraham authored May 19, 2022
  6bbb33bf
May 18, 2022
- Use vector<BoolType> in t_mdatoms · 66c52f9d
  Mark Abraham authored May 18, 2022
  66c52f9d
May 17, 2022
- Improve use of Parrinello-Rahman velocity-scaling class enum · e91396a8
  Mark Abraham authored May 17, 2022 and Andrey Alekseenko committed May 17, 2022
  e91396a8
- Bool clone that can have a view on std::vector · b46ca0f7
  Christian Blau authored May 17, 2022 and Andrey Alekseenko committed May 17, 2022
  b46ca0f7
- Silence clang-tidy warnings · b2e2ded7
  Andrey Alekseenko authored May 17, 2022 and Joe Jordan committed May 17, 2022
  b2e2ded7
- Add tests for Maxwell velocity generation · 558817c6
  Paul Bauer authored May 17, 2022 and Andrey Alekseenko committed May 17, 2022
  558817c6
- Use containers in t_mdatoms · 89c47558
  Mark Abraham authored May 17, 2022 and Paul Bauer committed May 17, 2022
  89c47558
May 16, 2022
- Change severity of grompp exclusion warnings with EM · 08e90e3c
  Berk Hess authored May 16, 2022 and Paul Bauer committed May 16, 2022
  08e90e3c
- Remove inputrec from pressure-coupling code · 14e48588
  Mark Abraham authored May 16, 2022 and Andrey Alekseenko committed May 16, 2022
  14e48588
May 15, 2022
- Extend CPU NumTempScaleValues enum to match GPU · 3b352766
  Mark Abraham authored May 15, 2022
  3b352766
May 13, 2022
- Add dvdl for separate PME rank with GPU · b1117b7a
  Berk Hess authored May 13, 2022
  b1117b7a
- Fix clang-8 warning · bd791c7c
  Andrey Alekseenko authored May 13, 2022
  bd791c7c
May 12, 2022
- Merge hwe-release-2022 into main · cc429b32
  Andrey Alekseenko authored May 12, 2022
  cc429b32
- GPU Halo: Fix handling of uninitialized DeviceBuffer · ec843a72
  Andrey Alekseenko authored May 12, 2022
  ec843a72
- Fixed unit for time in output string · 900ac61f
  Carsten authored May 12, 2022 and Paul Bauer committed May 12, 2022
  
  900ac61f
- Add clearing of LINCS indices · 201c215f
  Berk Hess authored May 12, 2022 and Andrey Alekseenko committed May 12, 2022
  201c215f
- Add note about BD Ekin to reference manual · 88b78306
  Berk Hess authored May 11, 2022 and Paul Bauer committed May 12, 2022
  
  88b78306
May 11, 2022
- Remove smalloc from AWH · d71a57ce
  Berk Hess authored May 11, 2022 and Andrey Alekseenko committed May 11, 2022
  d71a57ce
- Fix gpuCoordinateHaloLaunched consumption · a7662b51
  Andrey Alekseenko authored May 11, 2022
  a7662b51
- Simplify preprocessing in SIMD update · cf9e76c2
  Mark Abraham authored May 11, 2022 and Paul Bauer committed May 11, 2022
  cf9e76c2
- Remove output size note and warning from rerun · 209a6c7b
  Berk Hess authored May 11, 2022 and Paul Bauer committed May 11, 2022
  209a6c7b
May 10, 2022
- GPU Halo exchange: extract backend-agnostic GPU part · 743f6633
  Andrey Alekseenko authored May 10, 2022
  743f6633
- Add an error if CMake is invoked from a wrong directory · da749eda
  Andrey Alekseenko authored May 10, 2022
  da749eda
- Clarify pdb2gmx error message for undefined atom type in tdb · 8333783e
  Berk Hess authored May 09, 2022
  8333783e