Commits · v2018.7 · Jakub Krajniak / GROMACS

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May 29, 2019
- Version 2018.7 · 94c67da6
  Paul Bauer authored May 13, 2019
  View commits for tag v2018.7 v2018.7
  94c67da6
May 27, 2019
- Work around gcc 7 avx512 bug · 9f45a4be
  Berk Hess authored May 16, 2019 and Paul Bauer committed May 27, 2019
  9f45a4be
May 23, 2019
- Fix SHAKE dH/dlambda contributions · 17967ef5
  Berk Hess authored May 23, 2019 and Mark Abraham committed May 23, 2019
  17967ef5
- Revert "Fixed dvdlambda for SHAKE + FE" · de3a2cac
  Mark Abraham authored May 16, 2019 and Paul Bauer committed May 23, 2019
  de3a2cac
May 13, 2019
- Prepare for 2018.7 · 87a854fd
  Paul Bauer authored May 13, 2019
  87a854fd
Feb 20, 2019
- Version 2018.6 · 75dc045f
  Paul Bauer authored Feb 20, 2019
  View commits for tag v2018.6 v2018.6
  75dc045f
- Fix mass Delta H double counting · 499ab90c
  Berk Hess authored Feb 13, 2019 and Mark Abraham committed Feb 20, 2019
  499ab90c
- Fix incorrect LJ repulsion force switching on GPUs · c131d790
  Berk Hess authored Jan 31, 2019 and Mark Abraham committed Feb 20, 2019
  c131d790
Feb 19, 2019
- Disable instruction fusion on Power8 · 1ce795fe
  Szilárd Páll authored Feb 07, 2019 and Paul Bauer committed Feb 19, 2019
  1ce795fe
- Change icc-18 to no-hwloc · 47f645d5
  Paul Bauer authored Feb 09, 2019 and Berk Hess committed Feb 19, 2019
  47f645d5
Jan 30, 2019
- Fix release notes issue links · bc7b3dd5
  Mark Abraham authored Jan 30, 2019
  bc7b3dd5
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 23, 2019
- Change gcov to run on bs-mic · eb3e4870
  Paul Bauer authored Jan 23, 2019
  eb3e4870
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 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
Dec 19, 2018
- Missing factor of 2 in cos-acceleration · b14188ac
  Jiannan Liu authored Dec 18, 2018 and Paul Bauer committed Dec 19, 2018
  b14188ac
Dec 14, 2018
- Fix LINCS triangle constraining with OpenMP · 23025822
  Berk Hess authored Dec 13, 2018 and Paul Bauer committed Dec 14, 2018
  23025822
Dec 13, 2018
- Remove unused MdrunComparisonFixture · a6776ef4
  Roland Schulz authored Dec 13, 2018 and Paul Bauer committed Dec 13, 2018
  a6776ef4
Dec 05, 2018
- Make large PME grids work on GPU · aa2305c1
  Berk Hess authored Dec 05, 2018
  aa2305c1
Nov 29, 2018
- Fix energy history reading · d5972f77
  Paul Bauer authored Nov 29, 2018
  d5972f77
Nov 20, 2018
- Partial revert of "Fix inefficient shell minimization" · e9f6acc2
  Mark Abraham authored Nov 20, 2018
  e9f6acc2
Nov 19, 2018
- Fix inefficient shell minimization · 5749eb1c
  Mark Abraham authored Nov 09, 2018
  5749eb1c
Nov 16, 2018
- grompp now checks tau-p>=2*tau-t with NH+PR · 3078233a
  Berk Hess authored Nov 16, 2018
  3078233a
Nov 15, 2018
- Fix checkpoint restart of tpr with infinite step count · 61285613
  Mark Abraham authored Nov 15, 2018
  61285613
Nov 12, 2018
- Update to prepare for 2018.5 point release · 278af1bc
  Paul Bauer authored Nov 07, 2018
  278af1bc
- Version 2018.4 · 3fd2d784
  Paul Bauer authored Nov 07, 2018
  View commits for tag v2018.4 v2018.4
  3fd2d784
Nov 11, 2018
- Fix entropy calculation in gmx anaeig · 1538aaba
  David van der Spoel authored Nov 10, 2018 and Mark Abraham committed Nov 11, 2018
  1538aaba
Nov 09, 2018
- Disabled FPE checking for non-release builds · 03737b0c
  Mark Abraham authored Nov 08, 2018 and Paul Bauer committed Nov 09, 2018
  03737b0c
- Change get_atom_index to allow multiple molecules. · 4dede5be
  David van der Spoel authored Oct 31, 2018 and Mark Abraham committed Nov 09, 2018
  4dede5be
Nov 08, 2018
- Give error when rerun with identical file names · 33fa9d43
  Paul Bauer authored Nov 08, 2018 and Magnus Lundborg committed Nov 08, 2018
  33fa9d43
- Issue fatal error if checkpoint does not suit the .tpr · 4dcb2a1a
  Paul Bauer authored Oct 29, 2018 and Mark Abraham committed Nov 08, 2018
  4dcb2a1a
- Actually fix gmx helix segmentation fault · 93bea6f4
  Paul Bauer authored Oct 31, 2018
  93bea6f4
Nov 01, 2018
- Stop using hwloc on old ARM slave · b312d389
  Mark Abraham authored Oct 31, 2018 and Szilárd Páll committed Nov 01, 2018
  b312d389
- Properly define Bromine in amber forcefields · cf9bd8e0
  Paul Bauer authored Oct 31, 2018 and Magnus Lundborg committed Nov 01, 2018
  cf9bd8e0
Oct 31, 2018
- Work around expanded ensemble issues · 626e3818
  Berk Hess authored Oct 30, 2018 and Mark Abraham committed Oct 31, 2018
  626e3818