Commits · v2018 · googyer / GROMACS

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Jan 11, 2018
- Version 2018 · 65737733
  Mark Abraham authored Jan 09, 2018
  View commits for tag v2018 v2018
  65737733
- Announce in user log files that features are deprecated. · f5cb6c13
  Mark Abraham authored Jan 10, 2018
  f5cb6c13
- Fix GMX_ENABLE_AVX512_TESTS being internal · 8dcc9321
  Roland Schulz authored Jan 10, 2018 and Mark Abraham committed Jan 11, 2018
  8dcc9321
Jan 10, 2018
- Fix automated GPU ID assignment · ccb90fbe
  Mark Abraham authored Jan 09, 2018
  ccb90fbe
- User guide updates to GPU section · 01de2421
  Szilárd Páll authored Jan 05, 2018 and Mark Abraham committed Jan 11, 2018
  01de2421
- Release notes tweaks · 9f09cd32
  Szilárd Páll authored Jan 09, 2018 and Mark Abraham committed Jan 10, 2018
  9f09cd32
- Add release notes to source repo · e452f138
  Mark Abraham authored Dec 06, 2017
  e452f138
- Improve pdb2gmx for nonstandard residue types · 541e7d05
  Erik Lindahl authored Jan 02, 2018 and Mark Abraham committed Jan 10, 2018
  541e7d05
- Install guide updates · d7d9b85f
  Szilárd Páll authored Jan 05, 2018 and Mark Abraham committed Jan 10, 2018
  d7d9b85f
- Environment variable docs maintenance · 2fd09ca5
  Szilárd Páll authored Dec 19, 2017 and Mark Abraham committed Jan 10, 2018
  2fd09ca5
- Do not print PME counter breakdown if it's empty · 318ade28
  Aleksei Iupinov authored Jan 05, 2018 and Mark Abraham committed Jan 10, 2018
  318ade28
- Handle erroneous command line args better · 5577aadf
  Mark Abraham authored Jan 03, 2018
  5577aadf
- Clarified gmx rmsf documentation · 24db1d08
  Erik Lindahl authored Jan 09, 2018 and Mark Abraham committed Jan 10, 2018
  24db1d08
Jan 09, 2018
- Reword CPU/GPU imbalance notes · f8137a6e
  Berk Hess authored Jan 09, 2018
  f8137a6e
- Deactivate autoselect of PME on GPU on separate rank · 13d56b7c
  Mark Abraham authored Jan 09, 2018 and Berk Hess committed Jan 09, 2018
  13d56b7c
- Clean up user guide for release · 5dcde1d3
  Mark Abraham authored Jan 09, 2018
  5dcde1d3
- Merge branch release-2016 into release-2018 · 9c6a7b39
  Mark Abraham authored Jan 09, 2018
  9c6a7b39
- Do not turn on DLB at replica exchange · aa8b4721
  Berk Hess authored Jan 08, 2018 and Mark Abraham committed Jan 09, 2018
  aa8b4721
Jan 08, 2018
- Fix triclinic domain decomposition bug · b1a0f28e
  Berk Hess authored Jan 08, 2018
  b1a0f28e
- Fix a few typos in SIMD documentation · 84cc59e5
  Carsten authored Jan 08, 2018
  84cc59e5
Jan 05, 2018
- Test that nvcc/host compiler combo works · 5e9bcbcf
  Erik Lindahl authored Dec 15, 2017 and Erik Lindahl committed Jan 05, 2018
  5e9bcbcf
- Make TNG writing work with multiple identical steps · d2705e7e
  Erik Lindahl authored Dec 29, 2017 and Erik Lindahl committed Jan 05, 2018
  d2705e7e
- Add AVX_512 and KNC symbols to FFTW SIMD test · f9857849
  Erik Lindahl authored Jan 05, 2018 and Erik Lindahl committed Jan 05, 2018
  f9857849
- Remove FindCUDA from source tarball · 382b492a
  Mark Abraham authored Dec 19, 2017 and Erik Lindahl committed Jan 05, 2018
  382b492a
Jan 04, 2018
- Improve frame time/step handling in trjconv · 2002cfde
  Erik Lindahl authored Dec 28, 2017
  2002cfde
- Implement changes for CMake policy 0068 · a726027a
  Erik Lindahl authored Dec 27, 2017 and Mark Abraham committed Jan 04, 2018
  a726027a
- Add test config of GPU build on slave without GPU · f0d1c832
  Mark Abraham authored Dec 04, 2017
  f0d1c832
- Fix gmx msd when using COM removal and molecules · 0a5e6f65
  Paul Bauer authored Jan 03, 2018 and Mark Abraham committed Jan 04, 2018
  0a5e6f65
Jan 03, 2018
- Fix trjconv for tdump<frame timestep · d27e9055
  Erik Lindahl authored Jan 03, 2018
  d27e9055
- Fix index error in gmx chi · fa7f480f
  Erik Lindahl authored Jan 03, 2018 and Mark Abraham committed Jan 03, 2018
  fa7f480f
- Correct dihedral restraint section in Manual · 57a60454
  Paul Bauer authored Jan 03, 2018 and Mark Abraham committed Jan 03, 2018
  57a60454
- Fix complexity for large exclusion orders · b7d5d939
  Erik Lindahl authored Jan 03, 2018 and Erik Lindahl committed Jan 03, 2018
  b7d5d939
- Fix duplicate warning · 4d26abf1
  Mark Abraham authored Jan 03, 2018 and Erik Lindahl committed Jan 03, 2018
  4d26abf1
- Don't allow multiple energy groups for GPU runs · 4a4dc78e
  Erik Lindahl authored Dec 31, 2017 and Erik Lindahl committed Jan 03, 2018
  4a4dc78e
- Remove duplications in GMXLIB search paths · 2873d40f
  Erik Lindahl authored Dec 31, 2017 and Aleksei Iupinov committed Jan 03, 2018
  2873d40f
- Avoid FTZ triggering simd test failures · 5209a517
  Erik Lindahl authored Dec 25, 2017 and Mark Abraham committed Jan 03, 2018
  5209a517
Jan 02, 2018
- Document required position restraint files · 871f2f46
  Erik Lindahl authored Jan 03, 2018
  871f2f46
- Allow empty lines in hdb files · 3993194e
  Erik Lindahl authored Dec 31, 2017 and Erik Lindahl committed Jan 02, 2018
  3993194e
- Fix OpenCL compiles on Mac OS · 628529d0
  Erik Lindahl authored Dec 29, 2017 and Mark Abraham committed Jan 02, 2018
  628529d0
- Fix membed by calling the proper mtop finalization routine · e9705c9e
  Mark Abraham authored Jan 02, 2018 and Erik Lindahl committed Jan 02, 2018
  e9705c9e