Commits · v2018-beta1 · jooooow / GROMACS

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Nov 28, 2017
- GROMACS 2018 first beta release · 9a84255c
  Mark Abraham authored Nov 24, 2017
  View commits for tag v2018-beta1 v2018-beta1
  9a84255c
- Refactor nbnxn exclusion setting · 458958ae
  Berk Hess authored Sep 12, 2017 and Mark Abraham committed Nov 28, 2017
  458958ae
- Replace of pmeGPU variable name with pmeGpu · 7caa1379
  Aleksei Iupinov authored Nov 28, 2017
  7caa1379
- Separate local GPU NB wait from emulation launch · f2a1dda8
  Szilárd Páll authored Nov 28, 2017 and Aleksei Iupinov committed Nov 28, 2017
  f2a1dda8
- Refactor GPU rolling prune launch · a236433d
  Szilárd Páll authored Nov 28, 2017 and Aleksei Iupinov committed Nov 28, 2017
  a236433d
- Improve status messages for SIMD checks · 36684ab4
  Erik Lindahl authored Nov 24, 2017 and Mark Abraham committed Nov 28, 2017
  36684ab4
Nov 27, 2017
- Fix bugs introduced in c4cd9968 · f20b0b85
  Roland Schulz authored Nov 27, 2017
  f20b0b85
- Time FFT/gather in mixed mode · ce6ee679
  Szilárd Páll authored Nov 27, 2017 and Mark Abraham committed Nov 27, 2017
  ce6ee679
- Do not force separate PME rank to recompute reciprocal box every step · b4d5ebbe
  Aleksei Iupinov authored Nov 27, 2017 and Erik Lindahl committed Nov 27, 2017
  b4d5ebbe
- Test more AVX-512F instructions before enabling support · 46e2b122
  Erik Lindahl authored Nov 24, 2017 and Erik Lindahl committed Nov 27, 2017
  46e2b122
- Disable failing separate PME rank tests · bfd6f12c
  Aleksei Iupinov authored Nov 27, 2017 and Mark Abraham committed Nov 27, 2017
  bfd6f12c
- Add tests for PME tuning and fix mixed PME mode with tuning · 3c1cf95c
  Aleksei Iupinov authored Nov 27, 2017
  3c1cf95c
- Enable auto thread pinning with thread limiting · 96489796
  Berk Hess authored Nov 25, 2017 and Szilárd Páll committed Nov 27, 2017
  96489796
- Add GPU task information to user-guide · f48d9a79
  Paul Bauer authored Nov 13, 2017 and Mark Abraham committed Nov 27, 2017
  f48d9a79
- Fix PME GPU with walls · 9f978b3e
  Berk Hess authored Nov 27, 2017
  9f978b3e
Nov 25, 2017
- Fix compiler warning without MPI · d3727ec5
  Berk Hess authored Nov 25, 2017
  d3727ec5
Nov 24, 2017
- Destroy PME GPU context · c0ec80bc
  Aleksei Iupinov authored Nov 24, 2017
  c0ec80bc
- Enable separate PME GPU rank · 83fe36cb
  Aleksei Iupinov authored Nov 16, 2017 and Mark Abraham committed Nov 24, 2017
  83fe36cb
- Do not call mixed CPU+GPU PME mode "Hybrid" · 55c5ee18
  Aleksei Iupinov authored Nov 23, 2017
  55c5ee18
- Activate mixed mode of PME on GPU · 6d1fdec5
  Aleksei Iupinov authored Nov 22, 2017 and Mark Abraham committed Nov 24, 2017
  6d1fdec5
- Disabled CUDA timings · bd2b668e
  Berk Hess authored Nov 24, 2017 and Aleksei Iupinov committed Nov 24, 2017
  bd2b668e
- Add GPU sharing post-submit config · a9e38ab4
  Szilárd Páll authored Nov 22, 2017 and Mark Abraham committed Nov 24, 2017
  a9e38ab4
- Update developer guide · 795802d0
  Mark Abraham authored Nov 20, 2015
  795802d0
- Activate PME on GPUs · 1e84d284
  Mark Abraham authored Nov 03, 2017
  1e84d284
- Remove outdated (already implemented) pinning TODO · a0142c2c
  Aleksei Iupinov authored Nov 24, 2017 and Mark Abraham committed Nov 24, 2017
  a0142c2c
- Speed up nbnxn buffer clearing · eade965b
  Berk Hess authored Nov 07, 2017
  eade965b
- Separate management of GPU contexts from modules · 8b644f19
  Mark Abraham authored Nov 03, 2017 and Aleksei Iupinov committed Nov 24, 2017
  8b644f19
- Detect AVX-512 FMA units to choose best SIMD · c6ce8efc
  Erik Lindahl authored Nov 13, 2017 and Erik Lindahl committed Nov 24, 2017
  c6ce8efc
- Add PME integration test · 3f77f848
  Mark Abraham authored Nov 02, 2017
  3f77f848
- Extend task assignment code · e87a5310
  Mark Abraham authored Aug 23, 2017
  e87a5310
- Mention gmx_install_headers() in the developer manual · 8a2a2e6f
  Aleksei Iupinov authored Nov 24, 2017 and Mark Abraham committed Nov 24, 2017
  8a2a2e6f
- Make FFT real-space grid use CUDA pinning for mixed PME mode · 23ebe1bd
  Aleksei Iupinov authored Nov 21, 2017 and Mark Abraham committed Nov 24, 2017
  23ebe1bd
- Limit SMT with PME on GPU · 50b8dfff
  Berk Hess authored Nov 23, 2017 and Erik Lindahl committed Nov 24, 2017
  50b8dfff
- Pin coordinates, forces and charges for PME on GPU · 3755f7d2
  Aleksei Iupinov authored Nov 20, 2017 and Mark Abraham committed Nov 24, 2017
  3755f7d2
Nov 23, 2017
- Update note in manual on SD · f2d38444
  Berk Hess authored Oct 13, 2017
  f2d38444
- Correct PME GPU timing naming · 56607a90
  Berk Hess authored Nov 23, 2017
  56607a90
- Move GPU FFT/gather launch after GPU nonbondeds · c8817002
  Szilárd Páll authored Nov 23, 2017 and Aleksei Iupinov committed Nov 23, 2017
  c8817002
Nov 22, 2017
- Proof of concept: Physical validation suite · 6dd0349f
  Pascal Merz authored Mar 28, 2017 and Mark Abraham committed Nov 22, 2017
  6dd0349f
- Fixed typo and adds corrects units in the friction tensor equation. · bd6118d4
  Viveca Lindahl authored Nov 22, 2017
  bd6118d4
- Added friction tensor to AWH manual section · 17c0913b
  Viveca Lindahl authored Nov 21, 2017
  17c0913b