Commits · v2018-beta3 · jooooow / GROMACS

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Dec 19, 2017
- Third beta release of 2018 · 72aa8a99
  Mark Abraham authored Dec 19, 2017
  View commits for tag v2018-beta3 v2018-beta3
  72aa8a99
- Fix table tests and improve table construction · 68113c4e
  Mark Abraham authored Dec 11, 2017
  68113c4e
- Make oversubscription warning consistent · 7607e626
  Berk Hess authored Dec 15, 2017 and Mark Abraham committed Dec 19, 2017
  7607e626
- Fix electric field .mdp documentation · c1326cd3
  Carsten authored Dec 18, 2017 and Mark Abraham committed Dec 19, 2017
  c1326cd3
- Use reduced default tolerances for tpx comparison · fc0b6a72
  Erik Lindahl authored Dec 17, 2017 and Mark Abraham committed Dec 19, 2017
  fc0b6a72
Dec 18, 2017
- Fix cmake error with emacs lock files in place · f9978da6
  Roland Schulz authored Dec 14, 2017 and Mark Abraham committed Dec 18, 2017
  f9978da6
Dec 17, 2017
- Fix typo introduced in b1b1163a · cb441717
  Roland Schulz authored Dec 17, 2017
  cb441717
- Change avx_128_fma build to double · 3b9608a5
  Roland Schulz authored Dec 14, 2017 and Mark Abraham committed Dec 17, 2017
  3b9608a5
- Support Simd4N for SimdRealWidth<4 · 868b62c1
  Roland Schulz authored Dec 11, 2017 and Mark Abraham committed Dec 17, 2017
  868b62c1
Dec 15, 2017
- Remove incorrect/misleading OpenMP message · 80f542ec
  Roland Schulz authored Dec 14, 2017 and Erik Lindahl committed Dec 15, 2017
  80f542ec
- Revert "Use table Ewald for Skylake" · 7927f23d
  Roland Schulz authored Dec 14, 2017 and Erik Lindahl committed Dec 15, 2017
  7927f23d
- Make OpenCL implementation of gpu_utils tests conform · 1c3c367a
  Mark Abraham authored Dec 14, 2017 and Erik Lindahl committed Dec 15, 2017
  1c3c367a
Dec 14, 2017
- Fix return values of frame-reading functions · c67aef95
  Mark Abraham authored Dec 14, 2017 and Erik Lindahl committed Dec 14, 2017
  c67aef95
- Make AVX-512 CMake detction work · 5c453f8c
  Mark Abraham authored Dec 12, 2017 and Erik Lindahl committed Dec 14, 2017
  5c453f8c
- Remove PBC before generating TPR with group scheme · 930725b2
  Paul Bauer authored Dec 11, 2017 and Erik Lindahl committed Dec 14, 2017
  930725b2
- Simplify CMAP loop · 9a7f070d
  Roland Schulz authored Dec 13, 2017 and Erik Lindahl committed Dec 14, 2017
  9a7f070d
- Work around AVX-512 issues in gcc-5.4 and 7.1 · 22213935
  Erik Lindahl authored Dec 12, 2017 and Erik Lindahl committed Dec 14, 2017
  22213935
- Fix PBC error in gmx_spatial · a464aad0
  Erik Lindahl authored Dec 12, 2017 and Mark Abraham committed Dec 14, 2017
  a464aad0
- Merge "Merge branch release-2016 into release-2018" into release-2018 · 3493fb39
  Mark Abraham authored Dec 14, 2017
  
  3493fb39
Dec 12, 2017
- Documented power spectrum to gmx velacc · 6c014855
  Erik Lindahl authored Dec 12, 2017
  6c014855
- Add work-around for ICC 18.0/.1 · b1b1163a
  Roland Schulz authored Dec 12, 2017
  b1b1163a
- Require TPR file for gmx cluster · f6e66d9b
  Erik Lindahl authored Dec 12, 2017 and Roland Schulz committed Dec 12, 2017
  f6e66d9b
- Disallow ascii formats for gmx trjcat · c232242c
  Erik Lindahl authored Dec 12, 2017 and Mark Abraham committed Dec 12, 2017
  c232242c
- Improve grompp missing-parameters error message · 73f57758
  Mark Abraham authored Dec 12, 2017
  73f57758
- Check for large energy at first step · ea45ba98
  Berk Hess authored Dec 11, 2017 and Erik Lindahl committed Dec 12, 2017
  ea45ba98
- Merge branch release-2016 into release-2018 · 5042c87c
  Mark Abraham authored Dec 12, 2017
  5042c87c
- Avoid yelling about thread pinning twice · 24a9d798
  Berk Hess authored Dec 11, 2017 and Erik Lindahl committed Dec 12, 2017
  24a9d798
- Fix shift usage for KNC · 5882e7eb
  Roland Schulz authored Dec 11, 2017
  5882e7eb
Dec 11, 2017
- Second beta release of 2018 · 2e91fcf4
  Mark Abraham authored Dec 05, 2017
  View commits for tag v2018-beta2 v2018-beta2
  2e91fcf4
- Remove duplicated lines from OPLS ffbonded.itp · e21fd969
  Erik Lindahl authored Dec 11, 2017 and Mark Abraham committed Dec 11, 2017
  e21fd969
- Fewer messages when -cpi file is not present · c98e6fc7
  Paul Bauer authored Dec 11, 2017
  c98e6fc7
- Replace intrinsic with inline asm for AVX512 unit test · 391ce917
  Roland Schulz authored Nov 28, 2017 and Mark Abraham committed Dec 11, 2017
  391ce917
- Don't warn about NVML clocks that are at max · 24452f95
  Erik Lindahl authored Dec 10, 2017 and Mark Abraham committed Dec 11, 2017
  24452f95
- Leave NVML use off by default · 3c71c117
  Mark Abraham authored Dec 11, 2017 and Erik Lindahl committed Dec 11, 2017
  3c71c117
- Check for GPU detection support before detecting · 9ee128dc
  Mark Abraham authored Dec 10, 2017 and Erik Lindahl committed Dec 11, 2017
  9ee128dc
- Disallow combination of PME-user and verlet cutoff · 9283b607
  Paul Bauer authored Dec 06, 2017 and Berk Hess committed Dec 11, 2017
  9283b607
- Consume any error produced during GPU detection · 29c059ad
  Mark Abraham authored Dec 10, 2017 and Aleksei Iupinov committed Dec 11, 2017
  29c059ad
- Avoid signed-overflow warning with gcc 7 · bedddd94
  Mark Abraham authored Dec 11, 2017 and Erik Lindahl committed Dec 11, 2017
  bedddd94
- Remove SIMD shift operators · 9437181e
  Mark Abraham authored Dec 11, 2017 and Erik Lindahl committed Dec 11, 2017
  9437181e
- Add grompp note for PR pcouple + position restraints · 011eec72
  Berk Hess authored Dec 09, 2017 and Mark Abraham committed Dec 11, 2017
  011eec72