Commits · v2019.1 · Josh Vermaas / GROMACS

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Feb 15, 2019
- Version 2019.1 · 1eaa6731
  Paul Bauer authored Feb 13, 2019
  View commits for tag v2019.1 v2019.1
  1eaa6731
- Improved diagnostics when PME cannot run on GPUs · 0b84efb5
  Mark Abraham authored Feb 14, 2019 and Paul Bauer committed Feb 15, 2019
  0b84efb5
- Fix tune_pme · 934caa22
  Paul Bauer authored Feb 14, 2019 and Mark Abraham committed Feb 15, 2019
  934caa22
- Fix mass Delta H double counting · a741d07b
  Berk Hess authored Feb 13, 2019 and Paul Bauer committed Feb 15, 2019
  a741d07b
- Extend performance considerations on bonded offload · ed94ccdf
  Szilárd Páll authored Feb 15, 2019 and Paul Bauer committed Feb 15, 2019
  ed94ccdf
Feb 14, 2019
- Fix use of selections referring to index groups · 41347939
  Mark Abraham authored Jan 29, 2019 and Christian Blau committed Feb 14, 2019
  41347939
- Revert changes to implementation of insert-molecules and solvate · 70d0bfa5
  Mark Abraham authored Feb 13, 2019 and Christian Blau committed Feb 14, 2019
  70d0bfa5
Feb 13, 2019
- Improved electric-field docs · dd6b764e
  Mark Abraham authored Feb 13, 2019
  dd6b764e
- Disable instruction fusion on Power8 · 4a7281ef
  Szilárd Páll authored Feb 07, 2019 and Mark Abraham committed Feb 13, 2019
  4a7281ef
- Move simulated tempering default setting · eeee7d58
  Paul Bauer authored Feb 05, 2019 and Mark Abraham committed Feb 13, 2019
  eeee7d58
Feb 09, 2019
- Disallow rerun with perturbed masses or constraints · 13f60c8a
  Berk Hess authored Feb 08, 2019 and Mark Abraham committed Feb 09, 2019
  13f60c8a
Feb 07, 2019
- Require a 64-bit platform for OpenCL · e9e62337
  Szilárd Páll authored Jan 06, 2019
  e9e62337
Feb 06, 2019
- Fix segfault with EM, DD and group scheme · c5c3743d
  Berk Hess authored Feb 06, 2019 and Mark Abraham committed Feb 06, 2019
  c5c3743d
Feb 01, 2019
- Fix incorrect LJ repulsion force switching on GPUs · 4576f802
  Berk Hess authored Jan 31, 2019
  4576f802
Jan 30, 2019
- Merge remote branch release-2018 into release-2019 · 7a0b6f8a
  Mark Abraham authored Jan 30, 2019
  7a0b6f8a
- Fix double-increment of GPU NB launch subcounter · 527656fc
  Szilárd Páll authored Jan 29, 2019 and Magnus Lundborg committed Jan 30, 2019
  527656fc
- Fix release notes issue links · 561231a1
  Mark Abraham authored Jan 30, 2019
  561231a1
- Fix release notes issue links · bc7b3dd5
  Mark Abraham authored Jan 30, 2019
  bc7b3dd5
Jan 29, 2019
- Avoid warnings with Apple Clang · 30ba4dc7
  Teemu Murtola authored Jan 29, 2019
  30ba4dc7
Jan 28, 2019
- Stop trying to check nvcc on Windows · 029e1e95
  Mark Abraham authored Jan 10, 2019
  029e1e95
Jan 25, 2019
- Work-around for ICC bug in simd-tests · c5d43b68
  Roland Schulz authored Jan 24, 2019 and Paul Bauer committed Jan 25, 2019
  c5d43b68
Jan 24, 2019
- Change gcov to run on bs-mic · 085e8c26
  Paul Bauer authored Jan 23, 2019 and Mark Abraham committed Jan 24, 2019
  085e8c26
Jan 23, 2019
- Merge release-2018 into release-2019 · ea6c7107
  Roland Schulz authored Jan 23, 2019
  ea6c7107
- Change gcov to run on bs-mic · eb3e4870
  Paul Bauer authored Jan 23, 2019
  eb3e4870
- Fix error with 2D/3D DLB · ca3e8f89
  Berk Hess authored Jan 23, 2019
  ca3e8f89
Jan 22, 2019
- Prepare for 2018.6 · 05d4318a
  Paul Bauer authored Jan 21, 2019
  05d4318a
- Version 2018.5 · f7d560b0
  Paul Bauer authored Jan 21, 2019
  View commits for tag v2018.5 v2018.5
  f7d560b0
- gmxManageLmfit.cmake: enforce usage of 7.0 · 942de519
  Christoph Junghans authored Jan 03, 2019 and Mark Abraham committed Jan 22, 2019
  942de519
Jan 21, 2019
- Add CUDA CC 7.5 (Turing) support with nvcc · f9f57128
  Szilárd Páll authored Dec 21, 2018 and Mark Abraham committed Jan 21, 2019
  f9f57128
- Fix trjconv -ndec · cfb3ca1f
  Mark Abraham authored Jan 04, 2019 and Paul Bauer committed Jan 21, 2019
  cfb3ca1f
Jan 18, 2019
- Disabled internal clFFT when using MSVC with OpenCL · 98165006
  Mark Abraham authored Jan 10, 2019 and Roland Schulz committed Jan 18, 2019
  98165006
- Improve nvcc error reporting · 89c9d32f
  Mark Abraham authored Jan 10, 2019 and Szilárd Páll committed Jan 18, 2019
  89c9d32f
Jan 16, 2019
- Migrate test configuration off bs_mac · 292d4436
  Mark Abraham authored Jan 15, 2019
  292d4436
- Fix memory leak in solvate · 38a73e26
  Paul Bauer authored Jan 16, 2019
  38a73e26
Jan 14, 2019
- Improve portability of PME on GPU code · 8459e202
  Mark Abraham authored Jan 10, 2019 and Joe Jordan committed Jan 14, 2019
  8459e202
Jan 13, 2019
- Use label to select doxygen version · 63831bf2
  Teemu Murtola authored Dec 23, 2018
  63831bf2
Jan 11, 2019
- Fix typo in release notes · d2584cdf
  Mark Abraham authored Jan 11, 2019
  d2584cdf
Jan 10, 2019
- Add more checks for division by zero · 00201fe2
  Mark Abraham authored Jan 10, 2019
  00201fe2
Jan 09, 2019
- Fix gcc-8 release warnings in tng_io · 4ecc37b2
  Berk Hess authored Jan 07, 2019 and Mark Abraham committed Jan 09, 2019
  4ecc37b2
Jan 08, 2019
- Fix trjconv -ndec · 83192f1d
  Mark Abraham authored Jan 04, 2019 and Paul Bauer committed Jan 08, 2019
  83192f1d