Commits · v2020-beta3 · jooooow / GROMACS · GitLab

Dec 03, 2019
- Third beta release of GROMACS 2020 · fe95b855
  Paul Bauer authored Nov 26, 2019
  View commits for tag v2020-beta3 v2020-beta3
  fe95b855
- Revert "Enable GPU update with DD when GPU comm features are enabled" · 7289ee3f
  Paul Bauer authored Dec 03, 2019
  7289ee3f
- Fix nightly build by correctly defining several · c7c94d91
  Paul Bauer authored Dec 03, 2019
  c7c94d91
- Enable GPU update with DD when GPU comm features are enabled · b88f3ead
  Alan Gray authored Nov 05, 2019 and Paul Bauer committed Dec 03, 2019
  b88f3ead
Dec 02, 2019
- Set update to run on GPU by default if possible · fe166514
  Paul Bauer authored Nov 29, 2019 and Berk Hess committed Dec 02, 2019
  fe166514
- Heuristics for switching between CUDA spread/gather kernels · d5072ffa
  Jonathan Vincent authored Nov 06, 2019 and Berk Hess committed Dec 02, 2019
  d5072ffa
- Add check for coupled constraints for CUDA update · 1d69cda2
  Berk Hess authored Dec 02, 2019 and Paul Bauer committed Dec 02, 2019
  1d69cda2
- Extract LINCS CUDA helper functions · 52b944b4
  Berk Hess authored Dec 02, 2019 and Paul Bauer committed Dec 02, 2019
  52b944b4
- Relax test tolerance for cross correlation measure for densities · 245b4433
  Christian Blau authored Dec 02, 2019
  245b4433
Dec 01, 2019
- Use DOI for citing in reference manual section · bb319d21
  Paul Bauer authored Nov 29, 2019
  bb319d21
- Further improve taskassignment exception handling · 2bf4086e
  Mark Abraham authored Nov 28, 2019 and Paul Bauer committed Dec 01, 2019
  2bf4086e
Nov 29, 2019
- Merge "Merge branch release-2019 into release-2020" into release-2020 · 6d99340a
  Berk Hess authored Nov 29, 2019
  
  6d99340a
- Fix unaligned access with AVX512 · 3e15940b
  Paul Bauer authored Nov 29, 2019
  3e15940b
- Fix build error without thread or regular mpi · 7c50f964
  Paul Bauer authored Nov 29, 2019 and Mark Abraham committed Nov 29, 2019
  7c50f964
- Print OpenCL error info in case of failed assertion in device buffer management · 1465cf88
  Artem Zhmurov authored Nov 28, 2019 and Paul Bauer committed Nov 29, 2019
  1465cf88
- Merge branch release-2019 into release-2020 · 475b9a11
  Mark Abraham authored Nov 29, 2019
  475b9a11
- Make Leap-Frog CUDA kernel selection safer · efdcedae
  Artem Zhmurov authored Nov 28, 2019
  efdcedae
- Rename some variables in GPU Update · b07cbc74
  Artem Zhmurov authored Nov 28, 2019 and Mark Abraham committed Nov 29, 2019
  b07cbc74
Nov 28, 2019
- Check for using correct hwloc headers and runtime · 295aafe1
  Paul Bauer authored Nov 27, 2019 and Mark Abraham committed Nov 28, 2019
  295aafe1
- Clear device force buffer if it was reallocated · c97789fa
  Artem Zhmurov authored Nov 28, 2019 and Mark Abraham committed Nov 28, 2019
  c97789fa
- Update documenation for NPT GPU update · 2780086f
  Berk Hess authored Nov 28, 2019
  2780086f
- Fix pressure coupling with GPU update · c18a7c9a
  Artem Zhmurov authored Nov 12, 2019
  c18a7c9a
- Fix postsubmit · d0509365
  Paul Bauer authored Nov 28, 2019
  d0509365
- Remove assertion failure in AWH without initial stage · 6dd2746d
  Berk Hess authored Nov 28, 2019
  6dd2746d
- Fix bug with GPU pressure scaling at non T-scaling steps · b362a880
  Berk Hess authored Nov 28, 2019
  b362a880
- Fix check-pointing for density guided simulations · 309ffe76
  Christian Blau authored Nov 27, 2019 and Paul Bauer committed Nov 28, 2019
  309ffe76
Nov 27, 2019
- Combine two booleans in md loop · f4e9363a
  Artem Zhmurov authored Nov 27, 2019
  f4e9363a
- Disable GPU PME-PP communication with mdrun -pmefft cpu · f0e5f889
  Mark Abraham authored Nov 27, 2019 and Artem Zhmurov committed Nov 27, 2019
  f0e5f889
- Add method for coordinates scaling into GPU update-constrain class · c656bd81
  Artem Zhmurov authored Nov 12, 2019 and Mark Abraham committed Nov 27, 2019
  c656bd81
- Add gmxapi_extension tests to 'tests' target. · e2356b79
  M. Eric Irrgang authored Nov 06, 2019 and Mark Abraham committed Nov 27, 2019
  e2356b79
- Event-based Dependency for GPU Force Halo Exchange · 7073b54d
  Alan Gray authored Oct 22, 2019 and Mark Abraham committed Nov 27, 2019
  7073b54d
Nov 26, 2019
- Improve handling of task-assignment exceptions · 602d9046
  Mark Abraham authored Nov 25, 2019
  602d9046
- Relax tolerance for bd tests · bc628c63
  Mark Abraham authored Nov 26, 2019 and Paul Bauer committed Nov 26, 2019
  bc628c63
- Bug fix for nonlocal D2H coordinate transfer synchronization · 422429f5
  Alan Gray authored Nov 26, 2019 and Artem Zhmurov committed Nov 26, 2019
  422429f5
- Fix unused variable warning in ewald code · c22bafa6
  Paul Bauer authored Nov 26, 2019
  c22bafa6
- Fix issues with AWH with periodic pulling · 14daed33
  Berk Hess authored Nov 25, 2019 and Paul Bauer committed Nov 26, 2019
  14daed33
Nov 25, 2019
- Fix race condition in GPU X halo exchange with GPU update · 04c94501
  Alan Gray authored Nov 02, 2019 and Mark Abraham committed Nov 25, 2019
  04c94501
- Fix duplicate CONNECT records in pdb files · 7d142404
  Christian Blau authored Nov 25, 2019 and Paul Bauer committed Nov 25, 2019
  7d142404
- Use same matrix for Parrinello-Rahman and Berendsen coordinates scaling · 0efd736d
  Artem Zhmurov authored Nov 12, 2019 and Paul Bauer committed Nov 25, 2019
  0efd736d
- Read mrc density map format with all endianesses. · 83fdb621
  Christian Blau authored Nov 22, 2019 and Paul Bauer committed Nov 25, 2019
  83fdb621