Commits · v2018.3 · M. Eric Irrgang / GROMACS

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Aug 23, 2018
- Version 2018.3 · 5d5eb383
  Paul Bauer authored Aug 21, 2018
  View commits for tag v2018.3 v2018.3
  5d5eb383
Aug 22, 2018
- Fix trjconv when running without a structure file · 54f9fa9d
  Paul Bauer authored Aug 22, 2018 and Mark Abraham committed Aug 22, 2018
  54f9fa9d
- Fix missing interactions with GPU and DD · 35d9ca98
  Berk Hess authored Aug 10, 2018
  35d9ca98
- Permit PME on GPUs only for dynamical integrators · e69cbf27
  Mark Abraham authored Aug 21, 2018 and Paul Bauer committed Aug 22, 2018
  e69cbf27
Aug 21, 2018
- Request flushing denorms to zero in OpenCL · c8096cb8
  Szilárd Páll authored Jul 30, 2018
  c8096cb8
- Ensure domains are large enough for atom motion · cd41b0fe
  Berk Hess authored Aug 16, 2018 and Paul Bauer committed Aug 21, 2018
  cd41b0fe
- Fixed mdrun segv with QM/MM ONIOM scheme · d92ed676
  Berk Hess authored Aug 21, 2018
  d92ed676
Aug 20, 2018
- Refactor calc_verlet_buffer_size() · 2cb82175
  Berk Hess authored Aug 16, 2018 and Mark Abraham committed Aug 21, 2018
  2cb82175
- Disable single compilation unit with CUDA 9.0 · 1982bad5
  Szilárd Páll authored Jul 19, 2018 and Mark Abraham committed Aug 21, 2018
  1982bad5
- Fix Verlet buffer estimate with BD · de5aaa57
  Berk Hess authored Aug 16, 2018 and Mark Abraham committed Aug 20, 2018
  de5aaa57
- Fix assertion failure in CG · 1fadc372
  Berk Hess authored Aug 14, 2018 and Mark Abraham committed Aug 20, 2018
  1fadc372
- Really fix CG with multiple domains · 0fe41117
  Berk Hess authored Aug 14, 2018 and Mark Abraham committed Aug 20, 2018
  0fe41117
Aug 18, 2018
- Add check for pull group PBC to grompp · aa102e69
  Berk Hess authored Aug 15, 2018
  aa102e69
Aug 15, 2018
- Improve GPU detection sanity check error message · 6a897857
  Szilárd Páll authored Aug 13, 2018 and Berk Hess committed Aug 15, 2018
  6a897857
Aug 14, 2018
- Fix enforced rotation energy output · 0fb6bd99
  Mark Abraham authored Jul 18, 2018
  0fb6bd99
- Fix SIMD anyTrue bug, and add better unit test · c8e885b4
  Erik Lindahl authored Aug 13, 2018
  c8e885b4
Aug 06, 2018
- Fix gmx solvate topology updating · 9931becc
  Kevin Boyd authored Aug 01, 2018 and Erik Lindahl committed Aug 06, 2018
  9931becc
Aug 01, 2018
- Fix -skip option for gmx rms · 9801bd62
  Paul Bauer authored Jul 25, 2018
  9801bd62
Jul 31, 2018
- Report up to date hwloc version information · ef6399c6
  Kevin Boyd authored Jul 30, 2018
  ef6399c6
Jul 30, 2018
- Fix CG with multiple domains · 9232fa9a
  Mark Abraham authored Jul 18, 2018
  9232fa9a
- Improve the robustness of the nvcc CMake check · 6d2c5fb6
  Szilárd Páll authored Jul 23, 2018 and Erik Lindahl committed Jul 30, 2018
  6d2c5fb6
- Fix nvcc host compiler check triggering · 5a8efa7b
  Szilárd Páll authored Jul 23, 2018 and Erik Lindahl committed Jul 30, 2018
  5a8efa7b
- Fix bfactor output · c326c8db
  Paul Bauer authored Jul 20, 2018 and Mark Abraham committed Jul 30, 2018
  c326c8db
Jul 29, 2018
- Corrections to the user guide mdrun perf section · 5baf1fa2
  Szilárd Páll authored Jul 25, 2018 and Mark Abraham committed Jul 30, 2018
  5baf1fa2
- Fixed syntax error in make_gromos_rtp.py · 72d0d53f
  Kevin Boyd authored Jul 29, 2018
  72d0d53f
Jul 18, 2018
- Fix pre-submit matrix · 8b51ebe1
  Mark Abraham authored Jul 18, 2018
  8b51ebe1
Jun 14, 2018
- Updated to prepare for 2018.3 release · 38eea667
  Mark Abraham authored Mar 21, 2018
  38eea667
- Version 2018.2 · 86efc334
  Mark Abraham authored Jun 13, 2018
  View commits for tag v2018.2 v2018.2
  86efc334
Jun 13, 2018
- Fix premature reporting of action when GPUs are not detected · 8daff31c
  Mark Abraham authored Jun 13, 2018
  8daff31c
- Update top-level README · a75d68d1
  Mark Abraham authored Jun 13, 2018
  a75d68d1
- Fixed documentation typo · 5bb6743d
  Mark Abraham authored Jun 13, 2018
  5bb6743d
Jun 12, 2018
- Add AWH continuation consistency checking · fbfc5290
  Berk Hess authored Mar 20, 2018 and Mark Abraham committed Jun 13, 2018
  fbfc5290
- More fixes to suit gcc 8 for double build · 9ae6059d
  Mark Abraham authored Mar 21, 2018
  9ae6059d
- Also issue OMP_NUM_THREADS reading note to the log · f0c98f46
  Szilárd Páll authored Mar 29, 2018 and Mark Abraham committed Jun 12, 2018
  f0c98f46
- Changed histogram check interval for multidimensional AWH bias. · 26db2acf
  Viveca Lindahl authored Apr 24, 2018 and Mark Abraham committed Jun 12, 2018
  26db2acf
- Add fatal error for inconsistent graph · 0ef40b73
  Berk Hess authored Jun 07, 2018 and Mark Abraham committed Jun 12, 2018
  0ef40b73
- Avoid COM removal moving frozen atoms · 1645a388
  Berk Hess authored Jun 07, 2018 and Mark Abraham committed Jun 12, 2018
  1645a388
- Remove constraint v correction for frozen atoms · f0bcda84
  Berk Hess authored Jun 05, 2018 and Mark Abraham committed Jun 12, 2018
  f0bcda84
Jun 08, 2018
- Fix gmx solvate with multiple solvent molecule types · 4ffea6a4
  Paul Bauer authored Jun 08, 2018
  4ffea6a4
Jun 06, 2018
- Fix MPI inconsistency in EM after constraint failure · dce23f77
  Berk Hess authored Jun 05, 2018 and Mark Abraham committed Jun 07, 2018
  dce23f77