Commits · v2018.2 · jooooow / GROMACS

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Jun 14, 2018
- 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
- Make sure that the value of awh-nsamples-update is allowed · cb1ac9a9
  Viveca Lindahl authored Jun 05, 2018 and Erik Lindahl committed Jun 06, 2018
  cb1ac9a9
- Use default CMake path variables · d4947527
  Erik Lindahl authored May 11, 2018 and Erik Lindahl committed Jun 06, 2018
  d4947527
- Fix PQR file output · b0f4bf1d
  Paul Bauer authored May 22, 2018 and Erik Lindahl committed Jun 06, 2018
  b0f4bf1d
- Bump GMX_BUILD_OWN_FFTW to 3.3.8 to avoid bugs · c17474b3
  Erik Lindahl authored Jun 05, 2018 and Erik Lindahl committed Jun 06, 2018
  c17474b3
Jun 05, 2018
- Fixed enemat when .edr had no matching energy groups · f76f70fb
  Mark Abraham authored May 21, 2018 and Erik Lindahl committed Jun 05, 2018
  f76f70fb
- Improved docs for gmx mindist -pi · e9ec0b11
  Mark Abraham authored Mar 27, 2018 and Erik Lindahl committed Jun 05, 2018
  e9ec0b11
Jun 04, 2018
- Fix segv in AWH error message · 414199e1
  Berk Hess authored Jun 04, 2018
  414199e1
May 30, 2018
- Disallow use of empty box information in solvent files · a59917f9
  Paul Bauer authored May 29, 2018
  a59917f9
May 22, 2018
- Remove unused results of cudaStreamQuery() · 52677c57
  Aleksei Iupinov authored May 22, 2018 and Mark Abraham committed May 22, 2018
  52677c57
May 21, 2018
- Fix illegal instruction error on KNL · f8b78130
  Roland Schulz authored May 21, 2018
  f8b78130
May 03, 2018
- Enable SIMD version of update · db33bb79
  Berk Hess authored May 02, 2018
  db33bb79
Apr 24, 2018
- Fix indexing issue in the pull code · 371b4449
  Berk Hess authored Apr 24, 2018
  371b4449
Apr 18, 2018
- Remove obsolete variable prec gro file output · 540f4951
  Paul Bauer authored Apr 17, 2018
  540f4951
Apr 10, 2018
- Prevent OpenCL timing memory leak · f2c9e778
  Aleksei Iupinov authored Mar 27, 2018 and Mark Abraham committed Apr 10, 2018
  f2c9e778
Apr 03, 2018
- Remove leftover mention of twin-range scheme · 0d904bb2
  Mark Abraham authored Mar 29, 2018
  0d904bb2
- Change warninp filenm to std::string · 321dee2d
  Berk Hess authored Apr 03, 2018
  321dee2d
Mar 27, 2018
- Clarified mdp options relating to bonds · 50ecbc43
  Mark Abraham authored Mar 27, 2018
  50ecbc43
- More gcc-8 fixes for POWER · f1712c37
  Mark Abraham authored Mar 20, 2018
  f1712c37
Mar 22, 2018
- Updated to prepare for 2018.2 release · c1af2bd3
  Mark Abraham authored Mar 21, 2018 and Aleksei Iupinov committed Mar 22, 2018
  c1af2bd3
Mar 21, 2018
- Version 2018.1 · e4c6cdaf
  Mark Abraham authored Feb 23, 2018
  View commits for tag v2018.1 v2018.1
  e4c6cdaf
- Merge "Merge branch release-2016 into release-2018" into release-2018 · 71a7fec5
  Mark Abraham authored Mar 21, 2018
  
  71a7fec5
- Update release notes for 2018.1 · a0d3c812
  Mark Abraham authored Feb 27, 2018
  a0d3c812
Mar 20, 2018
- Merge branch release-2016 into release-2018 · 79a3c31f
  Mark Abraham authored Mar 20, 2018
  79a3c31f
- Document matrix_convert function in PBC · 1333a483
  Vedran Miletić authored Mar 20, 2018 and Szilárd Páll committed Mar 20, 2018
  1333a483
- Fix gmx dump AWH formatting issue · 3d83aff5
  Berk Hess authored Mar 20, 2018
  3d83aff5
- Update use of gpu_id in Jenkins · 09e3626a
  Mark Abraham authored Mar 20, 2018
  09e3626a
- Disallow single simulation with multisim · e96bbcfc
  Berk Hess authored Mar 19, 2018 and Mark Abraham committed Mar 20, 2018
  e96bbcfc