Commits · v2020.1 · M. Eric Irrgang / GROMACS

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Mar 03, 2020
- Version 2020.1 · e5c202a4
  Paul Bauer authored Feb 24, 2020
  View commits for tag v2020.1 v2020.1
  e5c202a4
- Always hash files when building from release tarball · cb488214
  Paul Bauer authored Jan 16, 2020 and Szilárd Páll committed Mar 03, 2020
  cb488214
- Allow PME coordinate send before H2D coordinate transfer · ddbaf0b9
  Alan Gray authored Jan 05, 2020 and Paul Bauer committed Mar 03, 2020
  ddbaf0b9
Mar 02, 2020
- Add Cuda build to gitlab CI · 627408db
  Paul Bauer authored Feb 03, 2020 and Artem Zhmurov committed Mar 02, 2020
  627408db
- Fix center of mass motion removal with frozen atoms · e69b71f3
  Berk Hess authored Mar 02, 2020 and Mark Abraham committed Mar 02, 2020
  e69b71f3
- Update the message on whether update and constraints are offloaded · d16c555b
  Artem Zhmurov authored Mar 02, 2020 and Mark Abraham committed Mar 02, 2020
  d16c555b
- Fix grompp unbound atom check · 916e2eaa
  Berk Hess authored Mar 02, 2020 and Paul Bauer committed Mar 02, 2020
  916e2eaa
- Fix nrdf with partial COMM removal · f900fab2
  Berk Hess authored Mar 02, 2020 and Paul Bauer committed Mar 02, 2020
  f900fab2
- Fix too small pairlist buffer on Intel GPUs · 7ea1936a
  Berk Hess authored Mar 02, 2020
  7ea1936a
- Revert "Remove frozen atoms from VCM groups" · 3fd6d574
  Paul Bauer authored Mar 02, 2020
  3fd6d574
- Remove frozen atoms from VCM groups · 3a93c3a8
  Paul Bauer authored Feb 27, 2020 and Mark Abraham committed Mar 02, 2020
  3a93c3a8
Feb 28, 2020
- Merge branch release-2019 into release-2020 · 320b3e1c
  Paul Bauer authored Feb 28, 2020
  320b3e1c
- Define all CPU NB kernels · bf9b602a
  Paul Bauer authored Feb 27, 2020
  bf9b602a
- Moves call to choose best performaing kernels to pme_gpu_reinit_atoms · e08e6a6f
  Jonathan Vincent authored Feb 24, 2020 and Paul Bauer committed Feb 28, 2020
  e08e6a6f
- Version 2019.6 · 328a18d7
  Paul Bauer authored Feb 24, 2020
  View commits for tag v2019.6 v2019.6
  328a18d7
Feb 27, 2020
- Loosen gmxapi stopsignaler test · b0ad9f30
  Pascal Merz authored Feb 25, 2020 and Mark Abraham committed Feb 27, 2020
  b0ad9f30
- Use legacy code path for t_graph (modular simulator) · dad5f857
  Pascal Merz authored Feb 20, 2020 and Paul Bauer committed Feb 27, 2020
  dad5f857
- Extract and expose function to determine whether molecules are broken over PBC · 3c42e42f
  Pascal Merz authored Feb 26, 2020 and Mark Abraham committed Feb 27, 2020
  3c42e42f
Feb 26, 2020
- Fix constraint contribution to dhdl (modular simulator) · 4cd28411
  Pascal Merz authored Jan 16, 2020
  4cd28411
- Avoid mdrun terminate due to GPU sanity check errors · 0a9b0ba7
  Szilárd Páll authored Oct 26, 2019
  0a9b0ba7
- Document NVIDIA OpenCL broken on Volta and Turing · 23398921
  Szilárd Páll authored Feb 26, 2020
  23398921
- Remove outdated PME-GPU limitation in user guide · b58e034f
  Szilárd Páll authored Feb 20, 2020 and Mark Abraham committed Feb 26, 2020
  b58e034f
- Fix calculation of reciprocal terms in rerun · cc055a76
  Pascal Merz authored Feb 25, 2020
  cc055a76
Feb 25, 2020
- Fix out of sync checkpoint files in simulations sharing state · ade8e131
  Magnus Lundborg authored Feb 19, 2020 and Mark Abraham committed Feb 25, 2020
  ade8e131
- Improve GPU update tasks assignment consistency · 1a7301b8
  Szilárd Páll authored Jan 24, 2020 and Paul Bauer committed Feb 25, 2020
  1a7301b8
- Avoid integer overflow in dispersion correction · a8d04141
  Paul Bauer authored Feb 21, 2020
  a8d04141
- Document density-fit cross-correlation in .mdp options · ee109531
  Christian Blau authored Feb 25, 2020
  ee109531
- Revert "Expose vsite counting" · 3cf9e70b
  Paul Bauer authored Feb 24, 2020
  3cf9e70b
Feb 24, 2020
- Fix clang-6 image template · 8e9946ef
  Paul Bauer authored Feb 22, 2020 and Mark Abraham committed Feb 24, 2020
  8e9946ef
Feb 22, 2020
- Fixed bug in gmx disre due to inconsistency in input. · 45752960
  David van der Spoel authored Feb 17, 2020 and Artem Zhmurov committed Feb 22, 2020
  45752960
Feb 21, 2020
- Use legacy code path for NMR restraints (modular simulator) · 3ccb0ef1
  Pascal Merz authored Feb 20, 2020 and Pascal Merz committed Feb 21, 2020
  3ccb0ef1
- Correct for skewed box in non-DD modular simulator · 58d3a884
  Pascal Merz authored Feb 20, 2020
  58d3a884
- Add fatal error when multisim runs sharing state have different init_step · 0fa62d3e
  Berk Hess authored Feb 21, 2020 and Magnus Lundborg committed Feb 21, 2020
  0fa62d3e
- Simplify GitLab CI Dockerfiles. · 1093dfa9
  M. Eric Irrgang authored Dec 25, 2019 and Paul Bauer committed Feb 21, 2020
  1093dfa9
Feb 20, 2020
- Fixed bug in orires code that was checking too strict. · d4eeff04
  David van der Spoel authored Feb 12, 2020
  d4eeff04
- Fixed bug in orires code that was checking too strict. · c9a55080
  David van der Spoel authored Feb 12, 2020
  c9a55080
Feb 18, 2020
- Fixed typo in GMXRC.csh.cmakein · 1df58681
  David van der Spoel authored Feb 17, 2020
  1df58681
Feb 15, 2020
- Fix gpuudpate and gpucomm matrix docs · 62673d00
  Szilárd Páll authored Feb 14, 2020 and Artem Zhmurov committed Feb 15, 2020
  62673d00
Feb 14, 2020
- Expand test coverage of exact continuation tests · 3d9ea0b8
  Pascal Merz authored Feb 12, 2020 and Pascal Merz committed Feb 14, 2020
  3d9ea0b8
- Fix reading of checkpoints with Parrinello-Rahman (modular simulator) · ca8f9e41
  Pascal Merz authored Feb 12, 2020
  ca8f9e41