Commits · v5.1-beta1 · jooooow / GROMACS

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Apr 23, 2015
- First beta release of 5.1 · f1fb4036
  Mark Abraham authored Mar 18, 2015
  View commits for tag v5.1-beta1 v5.1-beta1
  f1fb4036
Apr 22, 2015
- Merge branch 'release-5-0' · bb000dc7
  Berk Hess authored Apr 22, 2015
  bb000dc7
Apr 21, 2015
- Allow manually setting target GPU architectures · ac5c70f0
  Szilárd Páll authored Nov 09, 2014
  ac5c70f0
- TNG version 1.7.3 · e40dc714
  Magnus Lundborg authored Dec 09, 2014
  e40dc714
- Merge "Merge branch release-5-0" · 523f5d0d
  Mark Abraham authored Apr 21, 2015
  
  523f5d0d
Apr 17, 2015
- Add value_ref and value to pull_coord_t · 4cf66de4
  Berk Hess authored Dec 02, 2014
  4cf66de4
- define CUDA version and texobj support in config.h · e67d49bb
  Szilárd Páll authored Jan 23, 2015
  e67d49bb
- Add comment about Andersen themostat and constraints · be65406c
  Mark Abraham authored Apr 09, 2015
  be65406c
- Correct -ntmpi auto for intel nehalem and older · 54ac4012
  Berk Hess authored Apr 16, 2015
  54ac4012
- Updated exponential fitting to make it robust. · 062d4b60
  David van der Spoel authored Jan 08, 2015
  062d4b60
Apr 09, 2015
- Merge branch release-5-0 · 168a647b
  Mark Abraham authored Apr 09, 2015
  168a647b
- Clarified comments for time-dependent electric fields. · 3990ef13
  David van der Spoel authored Apr 09, 2015
  3990ef13
Apr 08, 2015
- Fixed incorrect output of gb_algorith as sa_algorithm. · a81810e2
  David van der Spoel authored Apr 08, 2015
  a81810e2
- Added pull geometry direction-relative · 3bd13425
  Berk Hess authored Feb 18, 2015
  3bd13425
- Update mdrun Doxygen · bff590b0
  Mark Abraham authored Jan 20, 2015
  bff590b0
- Made pme_work_t opaque · 67634ffd
  Mark Abraham authored Feb 25, 2015
  67634ffd
Apr 01, 2015
- Initialize n_tricvec field of t_pbc always · ac871042
  Mark Abraham authored Mar 13, 2015
  ac871042
- Corrected force-switch manual section · 0d30d97c
  Berk Hess authored Sep 29, 2014
  0d30d97c
Mar 30, 2015
- Quote from Szilard's talk at GTC2015 · c4100f55
  Erik Lindahl authored Mar 18, 2015 and Mark Abraham committed Mar 30, 2015
  c4100f55
- Improved man-page machinery · 7d9b08b1
  Mark Abraham authored Mar 18, 2015
  7d9b08b1
Mar 25, 2015
- Quote from Jen-Hsun at the NVIDIA GTC conference 2015 · e3b84670
  Erik Lindahl authored Mar 17, 2015
  e3b84670
Mar 19, 2015
- Removed reduction of dH/dl without FE · 7b3f64db
  Berk Hess authored Mar 09, 2015
  7b3f64db
- Made error message more generic · 0bec9228
  Mark Abraham authored Mar 18, 2015
  0bec9228
- Extend Force sub-counters · 63a5ca30
  Mark Abraham authored Feb 16, 2015
  63a5ca30
Mar 17, 2015
- Fix linking with static libxml2 · 94a2a8ae
  Roland Schulz authored Mar 16, 2015
  94a2a8ae
Mar 13, 2015
- Made GPU warning messages more user friendly · fe786304
  Mark Abraham authored Feb 15, 2015
  fe786304
Mar 12, 2015
- Fixed mdrun fp exception with -debug · 55ddfe42
  Berk Hess authored Mar 04, 2015
  55ddfe42
Mar 11, 2015
- Added update x copy-back to update timer · 81175746
  Berk Hess authored Mar 09, 2015
  81175746
- Reduced cost of Berendsen pressure coupling · d18dc301
  Berk Hess authored Mar 09, 2015 and Szilárd Páll committed Mar 11, 2015
  d18dc301
Mar 06, 2015
- Improve threading of bondeds · fdf3b7d1
  Berk Hess authored Nov 14, 2014
  fdf3b7d1
- Restore wallcycle subcounter name to "Bonded F" · 8d5a1d9f
  Mark Abraham authored Feb 27, 2015
  8d5a1d9f
Mar 05, 2015
- Fix Andersen thermostats · 9c59bc70
  Mark Abraham authored Mar 03, 2015
  9c59bc70
- Made DD exclusion processing more efficient · db95456b
  Berk Hess authored Feb 20, 2015
  db95456b
- SIMD acceleration for LINCS · c8f7b417
  Berk Hess authored Jan 13, 2015
  c8f7b417
Mar 04, 2015
- Allow pull groups of 1 atom with mass 0 · d9192a3e
  Berk Hess authored Mar 01, 2015 and Mark Abraham committed Mar 04, 2015
  d9192a3e
- COM pulling options per coord, improved cylinder · dbe80640
  Berk Hess authored Aug 26, 2014
  dbe80640
- Fix GCC5 warnings · 3abe6019
  Roland Schulz authored Feb 28, 2015
  3abe6019
Mar 03, 2015
- Re-implement gmx tune_pme -cpi · f25c0ac6
  Mark Abraham authored Jan 20, 2015
  f25c0ac6
- Added single-accuracy SIMD double math functions · d374dac2
  Erik Lindahl authored Jul 31, 2014
  d374dac2
- nbnxn utils performance improvement for Phi · 6785f9ae
  Roland Schulz authored Feb 05, 2015 and Mark Abraham committed Mar 03, 2015
  6785f9ae