Commits · v2020-rc1 · googyer / GROMACS

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Dec 20, 2019
- GROMACS 2020 release candidate · afabdfcc
  Paul Bauer authored Dec 17, 2019
  View commits for tag v2020-rc1 v2020-rc1
  afabdfcc
- Enable buffer ops when GMX_GPU_DD_COMMS is set · 06bbf801
  Szilárd Páll authored Dec 19, 2019 and Mark Abraham committed Dec 20, 2019
  06bbf801
Dec 19, 2019
- Fix regressiontests failing with ctest · 3c0256f1
  Paul Bauer authored Dec 19, 2019 and Mark Abraham committed Dec 19, 2019
  3c0256f1
- Release note for GPU direct communications · 52388ada
  Alan Gray authored Dec 19, 2019 and Magnus Lundborg committed Dec 19, 2019
  52388ada
- Fix PME tuning issue when PME-PP communications are active · db9bd671
  Alan Gray authored Dec 19, 2019 and Paul Bauer committed Dec 19, 2019
  db9bd671
- PP-PME load balancing improvements · 0bd020f3
  Szilárd Páll authored Nov 29, 2019 and Paul Bauer committed Dec 19, 2019
  0bd020f3
- Add issue tracking for deprecations. · 0a24ff2f
  M. Eric Irrgang authored Dec 19, 2019
  0a24ff2f
- Fix mdrun appending invalidating energy files · 6c0b8d31
  Berk Hess authored Dec 18, 2019 and Magnus Lundborg committed Dec 19, 2019
  6c0b8d31
Dec 18, 2019
- Fix conditional on assertion for combining GPU Update and GPU coordinate send · 1953fd66
  Alan Gray authored Dec 18, 2019 and Artem Zhmurov committed Dec 18, 2019
  1953fd66
- Allow x D2H to overlap with GPU force compute · 9a3c2ce3
  Szilárd Páll authored Dec 10, 2019 and Paul Bauer committed Dec 18, 2019
  9a3c2ce3
- Update reference to uncrustify and clang-format. · 6d22a383
  M. Eric Irrgang authored Dec 13, 2019 and M. Eric Irrgang committed Dec 18, 2019
  6d22a383
- Change grompp decoupling SD warning to note · 253b576b
  Berk Hess authored Dec 06, 2019 and Paul Bauer committed Dec 18, 2019
  253b576b
- Add ability to set OMP and tMPI thread for ctest · c557a8c9
  Paul Bauer authored Dec 17, 2019
  c557a8c9
- Ignore build host for CI builds · 5e71b8c9
  Paul Bauer authored Dec 13, 2019 and Mark Abraham committed Dec 18, 2019
  5e71b8c9
Dec 17, 2019
- Add note for COM removal with position restraints · c900b356
  Berk Hess authored Dec 16, 2019 and Artem Zhmurov committed Dec 18, 2019
  c900b356
- Clean-up buffer-ops CUDA kernels · e3859575
  Artem Zhmurov authored Dec 16, 2019
  e3859575
- Test parallel mpi only with openmp · 5a5e732b
  Paul Bauer authored Dec 10, 2019 and Berk Hess committed Dec 17, 2019
  5a5e732b
- Comment the use of waitCoordinatesCopiedToDevice · ce0423db
  Szilárd Páll authored Dec 17, 2019 and Artem Zhmurov committed Dec 17, 2019
  ce0423db
- Set correct dependency for doc build on gmxapi · 03de3a7f
  Paul Bauer authored Dec 13, 2019 and Artem Zhmurov committed Dec 17, 2019
  03de3a7f
- Fix compiler warning about extra ; · 628c3090
  Paul Bauer authored Dec 13, 2019 and Artem Zhmurov committed Dec 17, 2019
  628c3090
- Add wallcycle counting to StatePropagatorDataGpu · 3ed86da6
  Szilárd Páll authored Dec 06, 2019 and Artem Zhmurov committed Dec 17, 2019
  3ed86da6
- Be more specific with clang-format suggestions. · ec4ad327
  M. Eric Irrgang authored Dec 13, 2019 and M. Eric Irrgang committed Dec 17, 2019
  ec4ad327
- Fix exact continuation modular simulator · e272d59e
  Pascal Merz authored Dec 16, 2019
  e272d59e
Dec 15, 2019
- Fix densityfitting stalling and energies · 11395f38
  Christian Blau authored Dec 09, 2019 and Mark Abraham committed Dec 15, 2019
  11395f38
Dec 14, 2019
- Simplify gmxapi RPATH handling · 2041753f
  Mark Abraham authored Oct 31, 2018
  2041753f
Dec 13, 2019
- Clean up outdated comments in md.cpp · c981aa8e
  Artem Zhmurov authored Dec 12, 2019 and Magnus Lundborg committed Dec 13, 2019
  c981aa8e
Dec 12, 2019
- Test for expected output files · 51b4d00c
  Pascal Merz authored Dec 10, 2019
  51b4d00c
- Fix final configuration writing for modular simulator · 6d62c192
  Pascal Merz authored Dec 03, 2019 and Pascal Merz committed Dec 12, 2019
  6d62c192
- Allow overlapping CPU force H2D with compute · 86a27bc2
  Szilárd Páll authored Dec 02, 2019 and Berk Hess committed Dec 12, 2019
  86a27bc2
- Densityfitting - enforce similarity increase with adaptive force scaling · 41b79d8a
  Christian Blau authored Oct 22, 2019
  41b79d8a
- Allow using GPU update with DD and update groups · f8a8252c
  Artem Zhmurov authored Dec 05, 2019 and Mark Abraham committed Dec 12, 2019
  f8a8252c
Dec 11, 2019
- Enable most of the pulling flavors with GPU update · faf53845
  Artem Zhmurov authored Dec 11, 2019
  faf53845
- Document DOMAINDECOMP(cr) correctly · 65aaa064
  Mark Abraham authored Dec 11, 2019
  65aaa064
- Clarify what setting zero to some output mdp options does · f1bffe86
  Artem Zhmurov authored Dec 11, 2019 and Paul Bauer committed Dec 11, 2019
  f1bffe86
- gmxapi landing page update. · 6ed45f3a
  M. Eric Irrgang authored Dec 11, 2019 and Paul Bauer committed Dec 11, 2019
  6ed45f3a
- gmxapi documentation readability improvements. · f7ff55aa
  M. Eric Irrgang authored Dec 11, 2019
  f7ff55aa
- gmxapi documentation formatting improvements. · 412319f5
  M. Eric Irrgang authored Dec 11, 2019
  412319f5
Dec 10, 2019
- Set GPU update to false in case of a rerun · ec272c75
  Artem Zhmurov authored Dec 09, 2019
  ec272c75
Dec 07, 2019
- Finalize gmxapi 0.1 · 5c16f991
  M. Eric Irrgang authored Dec 06, 2019 and Paul Bauer committed Dec 07, 2019
  5c16f991
Dec 06, 2019
- Avoid 386 O3 codegen bug · c13f4653
  Mark Abraham authored Dec 06, 2019 and Paul Bauer committed Dec 06, 2019
  c13f4653