Commits · v2019.5 · Jakub Krajniak / GROMACS

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Dec 23, 2019
- GROMACS version 2019.5 · d0f4d596
  Paul Bauer authored Dec 16, 2019
  View commits for tag v2019.5 v2019.5
  d0f4d596
- Revert "Fix that tests intended for multiple ranks run that way" · 47ab52f5
  Paul Bauer authored Dec 22, 2019
  47ab52f5
Dec 20, 2019
- Remove problematic output of gmx angle · 37516546
  Christian Blau authored Nov 25, 2019 and Berk Hess committed Dec 20, 2019
  37516546
Dec 17, 2019
- Fix formatting error · 511d9576
  Paul Bauer authored Dec 16, 2019
  511d9576
- Fix that tests intended for multiple ranks run that way · 1ebc7b0b
  Mark Abraham authored Sep 28, 2019
  1ebc7b0b
Dec 16, 2019
- Fix the GPU bonded stream with 1 PP + 1 PME rank · e8ea4480
  Szilárd Páll authored Dec 14, 2019 and Mark Abraham committed Dec 16, 2019
  e8ea4480
- Fix torsion angle calculation · 63a8c475
  Paul Bauer authored Dec 06, 2019
  63a8c475
Dec 13, 2019
- Check for using correct hwloc headers and runtime · c1d34025
  Paul Bauer authored Nov 27, 2019
  c1d34025
Dec 10, 2019
- Simplify gmxapi RPATH handling · 18227c07
  Mark Abraham authored Oct 31, 2018 and M. Eric Irrgang committed Dec 10, 2019
  18227c07
Dec 06, 2019
- Change arbitrary units to counts in RMSD distance distribution output · b09c6e12
  Christian Blau authored Nov 29, 2019 and Paul Bauer committed Dec 06, 2019
  b09c6e12
Nov 28, 2019
- Remove assertion failure in AWH without initial stage · 6dd2746d
  Berk Hess authored Nov 28, 2019
  6dd2746d
Nov 26, 2019
- Fix issues with AWH with periodic pulling · 14daed33
  Berk Hess authored Nov 25, 2019 and Paul Bauer committed Nov 26, 2019
  14daed33
Nov 25, 2019
- Fix duplicate CONNECT records in pdb files · 7d142404
  Christian Blau authored Nov 25, 2019 and Paul Bauer committed Nov 25, 2019
  7d142404
Nov 18, 2019
- Fix intermolecular interactions with DD · 2f99f9a6
  Berk Hess authored Nov 18, 2019
  2f99f9a6
Nov 07, 2019
- Fix .gro large box writing · 0a698f15
  Berk Hess authored Nov 05, 2019
  0a698f15
Nov 06, 2019
- Work around broken Apple compilers in Mac OS 10.15 · 2d92af68
  Erik Lindahl authored Nov 06, 2019
  2d92af68
Oct 23, 2019
- Fix illegal memory access in FE calculations · c26b330a
  Berk Hess authored Oct 23, 2019
  c26b330a
Oct 09, 2019
- Increase spc minimization test tolerance · 404259bc
  Berk Hess authored Sep 29, 2019 and Paul Bauer committed Oct 09, 2019
  404259bc
- Fix harmless OpenMP write race · 05b4e2b4
  Berk Hess authored Oct 02, 2019
  05b4e2b4
- Fix GPU atom data init timer issue · 10d41a6e
  Berk Hess authored Oct 02, 2019
  10d41a6e
- Fix random energy and virial with PME on GPU on a PME-only rank · 54898ee5
  Berk Hess authored Oct 04, 2019 and Paul Bauer committed Oct 09, 2019
  54898ee5
Oct 02, 2019
- Update the www link to the Doxygen documentation in the dev guide · 7141c2ed
  Carsten authored Oct 02, 2019 and Mark Abraham committed Oct 02, 2019
  7141c2ed
- Prepare for 2019.5 · 8a6f2c70
  Paul Bauer authored Oct 02, 2019
  8a6f2c70
- GROMACS version 2019.4 · 7a5af21c
  Paul Bauer authored Sep 25, 2019
  View commits for tag v2019.4 v2019.4
  7a5af21c
Oct 01, 2019
- Fix chain ID handling in make_ndx · 63c30db7
  Paul Bauer authored Sep 25, 2019 and Mark Abraham committed Oct 01, 2019
  63c30db7
- Always output correct kinetic at last step · a2afb057
  Berk Hess authored Sep 30, 2019 and Paul Bauer committed Oct 01, 2019
  a2afb057
Sep 30, 2019
- Actually fix gmx wham with angle geometries · 592be1a9
  Berk Hess authored Sep 30, 2019
  592be1a9
Sep 27, 2019
- Fix gro file output with index groups · 6c1b268a
  Mark Abraham authored Sep 26, 2019
  6c1b268a
Sep 23, 2019
- Limit Zen nbnxm kernel choice to Zen 1 · d242f4b4
  Berk Hess authored Sep 23, 2019
  d242f4b4
Sep 22, 2019
- workaround for rhel bug #1749463, cmake bug #18349 · dbb8f7cc
  Christoph Junghans authored Sep 19, 2019 and Mark Abraham committed Sep 22, 2019
  dbb8f7cc
Sep 21, 2019
- Fix incorrect shift forces for CMAP · 8fc3cc55
  Berk Hess authored Sep 21, 2019
  8fc3cc55
Sep 03, 2019
- Fix CPU detection and SIMD on modern Mac/cmake combos · 7dc675c6
  Erik Lindahl authored Aug 30, 2019 and Erik Lindahl committed Sep 03, 2019
  7dc675c6
Sep 02, 2019
- Fix incorrect rvdw on GPU with rvdw<rcoulomb · a5409af7
  Berk Hess authored Aug 19, 2019 and Paul Bauer committed Sep 02, 2019
  a5409af7
Aug 26, 2019
- Fix grompp constraints=all-angles with constraints · 9fee6b57
  Berk Hess authored Aug 26, 2019
  9fee6b57
Aug 23, 2019
- Default to AVX2_256 SIMD for Zen2 · 03c59bcb
  Erik Lindahl authored Aug 22, 2019 and Paul Bauer committed Aug 23, 2019
  03c59bcb
Aug 20, 2019
- Fix missing bonded forces with CUDA GPUs and DD · 1706a844
  Berk Hess authored Aug 20, 2019
  1706a844
Aug 06, 2019
- Fix for MSVC+CUDA · acea7b4d
  Mark Abraham authored Jul 23, 2019 and Paul Bauer committed Aug 06, 2019
  acea7b4d
Aug 02, 2019
- Made gmx disre work with non-consecutively labeled restraints · 9e4323b6
  Berk Hess authored May 14, 2019 and Paul Bauer committed Aug 02, 2019
  9e4323b6
- Solve issue with demux.pl · 78bbb06d
  yongwangCPH authored Jul 09, 2019 and Mark Abraham committed Aug 02, 2019
  78bbb06d
Jul 29, 2019
- Fix segmentation fault with cosine pulling · 457d046b
  Berk Hess authored Jul 29, 2019
  457d046b