Commits · v2019.2 · Jakub Krajniak / GROMACS

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Apr 16, 2019
- Version 2019.2 · 11e74ffb
  Paul Bauer authored Apr 11, 2019 and Mark Abraham committed Apr 16, 2019
  View commits for tag v2019.2 v2019.2
  11e74ffb
- Fix off-by-one error in gmx cluster · ec73eb81
  Paul Bauer authored Apr 15, 2019 and Berk Hess committed Apr 16, 2019
  ec73eb81
- Make mdrun -nsteps work again. · abf2b0c7
  Berk Hess authored Mar 08, 2019 and Paul Bauer committed Apr 16, 2019
  abf2b0c7
Apr 15, 2019
- Update 2019 release notes for issue 2845 · 47f62792
  Berk Hess authored Apr 15, 2019 and Paul Bauer committed Apr 15, 2019
  47f62792
- Add user guide note on AVX512 throttle in GPU runs · 1d583444
  Szilárd Páll authored Apr 15, 2019 and Paul Bauer committed Apr 15, 2019
  1d583444
- Fix pdb-related issues · 69731121
  Berk Hess authored Apr 13, 2019 and Mark Abraham committed Apr 15, 2019
  69731121
- Disallow pull geometry direction-periodic with AWH · 793d6266
  Berk Hess authored Apr 15, 2019 and Paul Bauer committed Apr 15, 2019
  793d6266
Apr 13, 2019
- Fix self-consistency tests of hwloc data structures · 2019d8ae
  Mark Abraham authored Apr 09, 2019
  2019d8ae
Apr 12, 2019
- Improve warning messages about duplicate definitions · efa78baa
  Mark Abraham authored Apr 12, 2019
  efa78baa
Apr 09, 2019
- Fix typo in AVX512 detection code · b595dd91
  Mark Abraham authored Apr 09, 2019 and Paul Bauer committed Apr 09, 2019
  b595dd91
Apr 05, 2019
- Fixed manual for dihedral restraints. · ffd89ba4
  David van der Spoel authored Mar 29, 2019 and Mark Abraham committed Apr 05, 2019
  ffd89ba4
- Fixes bug in l-bfgs. · 23c57b58
  Dmitry Morozov authored Apr 03, 2019
  23c57b58
- Revert "Temporarily disable ARM HPC compiler in post-submit" · ce79155b
  Szilárd Páll authored Apr 04, 2019 and Mark Abraham committed Apr 05, 2019
  ce79155b
Apr 04, 2019
- Fix segmentation fault with simulated annealing · 9453ea8c
  Paul Bauer authored Feb 28, 2019
  9453ea8c
Apr 02, 2019
- Temporarily disable ARM HPC compiler in post-submit · 2e63850d
  Szilárd Páll authored Apr 01, 2019 and Mark Abraham committed Apr 02, 2019
  2e63850d
Mar 28, 2019
- Better document GMX_OPENMP_MAX_THREADS · 9dd70b18
  Szilárd Páll authored Feb 25, 2019 and Mark Abraham committed Mar 28, 2019
  9dd70b18
Mar 27, 2019
- Fix UB vector usage · ddb1149a
  Roland Schulz authored Mar 25, 2019
  ddb1149a
Mar 19, 2019
- Prevented FFTW build errors with clang and AVX-512 · 7e1a8b8e
  Mark Abraham authored Mar 19, 2019
  7e1a8b8e
Mar 13, 2019
- Provide reminder of which nvcc is in use · ad3ecd56
  Mark Abraham authored Mar 13, 2019
  ad3ecd56
Mar 12, 2019
- Fix formatting error in user guide reference · 88ac6f34
  Paul Bauer authored Mar 12, 2019
  88ac6f34
Mar 11, 2019
- Add grompp warning with use of GROMOS FF · ecc01b63
  Berk Hess authored Mar 07, 2019 and Mark Abraham committed Mar 11, 2019
  ecc01b63
Mar 08, 2019
- Fix ICC warnings · 288a8e1e
  Roland Schulz authored Mar 08, 2019
  288a8e1e
Mar 06, 2019
- Add error when manual cannot be built · 290afb38
  Paul Bauer authored Feb 24, 2019 and Christian Blau committed Mar 06, 2019
  290afb38
Mar 05, 2019
- Relax OpenCL gather kernel barrier on AMD · b7afddb8
  Szilárd Páll authored Oct 09, 2018 and Berk Hess committed Mar 05, 2019
  b7afddb8
Feb 27, 2019
- Make OpenCL dummyKernel to require a input parameter · e9d862ea
  jsmaatta authored Feb 27, 2019 and Mark Abraham committed Feb 27, 2019
  e9d862ea
- Keep niche CMake variables as advanced · d93eaa1c
  Mark Abraham authored Feb 26, 2019 and Christian Blau committed Feb 27, 2019
  d93eaa1c
Feb 26, 2019
- Add new line to trjconv notice to users · 215a3415
  Mark Abraham authored Feb 26, 2019
  215a3415
- Correct grompp index file error message · 463ec58b
  Berk Hess authored Feb 26, 2019
  463ec58b
Feb 20, 2019
- Fix release notes formatting · 39cd3a33
  Paul Bauer authored Feb 15, 2019 and Mark Abraham committed Feb 20, 2019
  39cd3a33
Feb 19, 2019
- Prepare for 2019.2 · 47e4ca93
  Paul Bauer authored Feb 13, 2019
  47e4ca93
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