Commits · v2020-beta1 · M. Eric Irrgang / GROMACS

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Sep 25, 2019
- GROMACS 2020 first beta release · 005e55fc
  Paul Bauer authored Sep 09, 2019
  View commits for tag v2020-beta1 v2020-beta1
  005e55fc
- Fix log file flag output · 8ff984a3
  Mark Abraham authored Sep 20, 2019 and Paul Bauer committed Sep 25, 2019
  8ff984a3
Sep 24, 2019
- Add test for noappend · afd43e22
  Paul Bauer authored Sep 24, 2019 and Mark Abraham committed Sep 24, 2019
  afd43e22
- Fix no-MPI CUDA build · 21a61101
  Mark Abraham authored Sep 24, 2019
  21a61101
- Merge "Merge branch release-2019 into master" · 121f3ca0
  Mark Abraham authored Sep 24, 2019
  
  121f3ca0
- Add .part0001. to files from the first run with -noappend. · 80dc7bda
  Magnus Lundborg authored Sep 24, 2019 and Paul Bauer committed Sep 24, 2019
  80dc7bda
- Merge branch release-2019 into master · 824eca4e
  Paul Bauer authored Sep 23, 2019
  824eca4e
- Read in TPR char buffer as vector · 2b209eb5
  Paul Bauer authored Jun 14, 2019 and Magnus Lundborg committed Sep 24, 2019
  2b209eb5
- Fix clang unused-function warnings · 60d43dbb
  Mark Abraham authored Sep 24, 2019
  60d43dbb
- Remove obsolete dd_get_ns_ranges() · 8aaaa25f
  Berk Hess authored Sep 19, 2019 and Magnus Lundborg committed Sep 24, 2019
  8aaaa25f
- Add release notes for modular simulator · 90cbc7ea
  Paul Bauer authored Sep 17, 2019 and Mark Abraham committed Sep 24, 2019
  90cbc7ea
Sep 23, 2019
- Fix issues when PME rank request becomes negative · 7497b452
  Paul Bauer authored Sep 23, 2019 and Mark Abraham committed Sep 23, 2019
  7497b452
- Parrinello-Rahman for md-vv · a830f6ea
  Pascal Merz authored Sep 22, 2019
  a830f6ea
- Parrinello-Rahman barostat for modular simulator (leap-frog) · bb621b83
  Pascal Merz authored Sep 22, 2019
  bb621b83
- Change MPI setup to communicate TPR as buffer · 6983f2be
  Paul Bauer authored Jun 14, 2019 and Mark Abraham committed Sep 23, 2019
  6983f2be
- Zero pressure and virial tensors at beginning of step · 26a92f7c
  Pascal Merz authored Sep 22, 2019 and Mark Abraham committed Sep 23, 2019
  26a92f7c
- Introduce FEP into modular simulator · dc7f6ea1
  Pascal Merz authored Sep 22, 2019 and Mark Abraham committed Sep 23, 2019
  dc7f6ea1
- Grompp error for mismatching nst for energy calulation and densityfitting · c87229d6
  Christian Blau authored Sep 20, 2019 and Paul Bauer committed Sep 23, 2019
  c87229d6
- Amendments to density fitting manual section · 69f923e5
  Christian Blau authored Sep 16, 2019 and Paul Bauer committed Sep 23, 2019
  69f923e5
- Fixes to broken CUDA compiler flags · 18f223d2
  Mark Abraham authored Aug 07, 2019 and Paul Bauer committed Sep 23, 2019
  18f223d2
- Make CheckpointHelper safer and easier to use · 032579e0
  Pascal Merz authored Sep 22, 2019 and Paul Bauer committed Sep 23, 2019
  032579e0
- Fix 1D-1pulse support · 306e4d49
  Mark Abraham authored Sep 20, 2019 and Berk Hess committed Sep 23, 2019
  306e4d49
- Fix vrescale thermostat integral (modular simulator) · 35214c57
  Pascal Merz authored Sep 22, 2019 and Pascal Merz committed Sep 23, 2019
  35214c57
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
- Add cross-correlation as density simlarity measure · 57466565
  Christian Blau authored Sep 13, 2019
  57466565
- Remove update flag again · 85ef063c
  Paul Bauer authored Sep 20, 2019 and Mark Abraham committed Sep 22, 2019
  85ef063c
- Remove cgs_gl from gmx_domdec_comm_t · 5ed943bc
  Berk Hess authored Sep 19, 2019 and Mark Abraham committed Sep 22, 2019
  5ed943bc
- Disable GPU update/constraints when neither PME nor buffer ops are offloaded. · 9b682479
  Artem Zhmurov authored Sep 16, 2019
  9b682479
Sep 21, 2019
- Fix incorrect shift forces for CMAP · 8fc3cc55
  Berk Hess authored Sep 21, 2019
  8fc3cc55
Sep 20, 2019
- Fix restarts in modular simulator · 6ea18a3d
  Pascal Merz authored Sep 20, 2019
  6ea18a3d
- Fix domdec for md-vv modular simulator · 1623323b
  Pascal Merz authored Sep 19, 2019
  1623323b
- Fix DD 1 pulse checks without DLB · 2fb7901d
  Berk Hess authored Sep 20, 2019
  2fb7901d
- Refactor to create a GpuTaskAssignments object · b396a73c
  Mark Abraham authored Sep 19, 2019
  b396a73c
- Run simulator equivalence tests in double precision only · a8758ff0
  Pascal Merz authored Sep 19, 2019
  a8758ff0
Sep 19, 2019
- Remove bLocalCG from DD code · 2996cf83
  Berk Hess authored Sep 19, 2019 and Mark Abraham committed Sep 19, 2019
  2996cf83
- Remove obsolete make_exclusions_zone_cg() · 8d311d5b
  Berk Hess authored Sep 19, 2019 and Mark Abraham committed Sep 19, 2019
  8d311d5b
- Check input record also in tests · b3cf5403
  Christian Blau authored Sep 19, 2019 and Mark Abraham committed Sep 19, 2019
  b3cf5403
- Use GPU halo exchange only when compatible DD is available · 6fb2a76e
  Mark Abraham authored Sep 16, 2019
  6fb2a76e
- Remove charge group data from t_forcerec · 6062968d
  Berk Hess authored Sep 19, 2019
  6062968d
- Further improve getDDGridSetup · e5a48407
  Mark Abraham authored Sep 17, 2019
  e5a48407