Commits · v2018.1 · jooooow / GROMACS

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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
- Update use of gpu_id in Jenkins · 64f14c66
  Mark Abraham authored Mar 20, 2018
  64f14c66
- Clarify the mdrun GPU options docs · 192c73a7
  Aleksei Iupinov authored Mar 01, 2018 and Berk Hess committed Mar 20, 2018
  192c73a7
Mar 19, 2018
- Fix VSX SIMD with gcc 8 · e6932745
  Mark Abraham authored Mar 16, 2018
  e6932745
Mar 16, 2018
- Correct PMF sign error in AWH bias sharing · 22e00d62
  Berk Hess authored Mar 16, 2018 and Mark Abraham committed Mar 16, 2018
  22e00d62
- Fix recent mdrun signaling bug · 88ab0957
  Berk Hess authored Mar 15, 2018 and Aleksei Iupinov committed Mar 16, 2018
  88ab0957
Mar 15, 2018
- Fix virial with external pull potential and MPI · de47a4a3
  Berk Hess authored Mar 15, 2018
  de47a4a3
Mar 14, 2018
- Improve inter-simulation signaling · e4deba12
  Berk Hess authored Mar 14, 2018 and Mark Abraham committed Mar 14, 2018
  e4deba12
- Fix mdrun signalling with AWH bias sharing · b1d72b28
  Berk Hess authored Mar 14, 2018 and Mark Abraham committed Mar 14, 2018
  b1d72b28
- Fix COM pulling with external potential with #ranks>32 · 97240d25
  Berk Hess authored Mar 12, 2018
  97240d25
- Fix pull bug with geometry=direction-periodic · 80f8ca60
  Berk Hess authored Mar 13, 2018
  80f8ca60
Mar 13, 2018
- Add AWH fixes to release notes · 99fe4b72
  Berk Hess authored Mar 13, 2018 and Mark Abraham committed Mar 13, 2018
  99fe4b72
- Fix AWH ensemble checkpointing · 717fd5b8
  Berk Hess authored Mar 12, 2018 and Mark Abraham committed Mar 13, 2018
  717fd5b8
- Fix AWH deconvolution when sharing a bias · 229c8f63
  Berk Hess authored Mar 12, 2018 and Mark Abraham committed Mar 13, 2018
  229c8f63
- Fix clang 6.0 with CUDA 9.0 · 2e3f4854
  Szilárd Páll authored Mar 13, 2018 and Mark Abraham committed Mar 13, 2018
  2e3f4854
Mar 12, 2018
- Test gcc-6 and cuda-9.0 · 0753b9fd
  Mark Abraham authored Feb 23, 2018 and Erik Lindahl committed Mar 12, 2018
  0753b9fd
Mar 09, 2018
- Correct pdb2gmx -missing option · dca29f68
  Berk Hess authored Mar 07, 2018 and Mark Abraham committed Mar 09, 2018
  dca29f68
Mar 06, 2018
- Extend "Finding out how to run mdrun better" section · a9cb8eac
  Szilárd Páll authored Mar 06, 2018
  a9cb8eac
- Fixed dvdlambda for SHAKE + FE · 33093601
  Mark Abraham authored Mar 02, 2018
  33093601
- Make multi-atom TPI reproducible · 52b727c3
  Berk Hess authored Mar 05, 2018 and Aleksei Iupinov committed Mar 06, 2018
  52b727c3
Mar 05, 2018
- Add checks for non-null log file pointer in AWH · 1356e68d
  Viveca Lindahl authored Mar 05, 2018
  1356e68d
- Work around gcc bug with group kernel tables · a46c96c6
  Berk Hess authored Feb 28, 2018
  a46c96c6
- Add to the contributor section · 70e7467c
  Szilárd Páll authored Mar 02, 2018 and Mark Abraham committed Mar 05, 2018
  70e7467c
Mar 02, 2018
- Fix AWH bias-sharing with parallel simulation · cb1947ec
  Berk Hess authored Mar 01, 2018
  cb1947ec
Mar 01, 2018
- Detect AMD SMT topology · b9c04931
  Berk Hess authored Feb 23, 2018 and Mark Abraham committed Mar 01, 2018
  b9c04931
- Fix mdrun multisim with separate PME ranks · 6358ce73
  Berk Hess authored Mar 01, 2018
  6358ce73
Feb 27, 2018
- Fix GPU utils test · 8223d564
  Mark Abraham authored Feb 23, 2018
  8223d564
Feb 26, 2018
- Permit define .mdp field to assign values · c5fe4494
  Mark Abraham authored Feb 23, 2018
  c5fe4494
- Organize for recording 2016-era release notes and add them · f84cadfd
  Mark Abraham authored Jan 09, 2018
  f84cadfd
Feb 23, 2018
- Fix md integrator with Nose-Hoover coupling · ee8b06ea
  Berk Hess authored Feb 21, 2018 and Mark Abraham committed Feb 23, 2018
  ee8b06ea
Feb 21, 2018
- Switch pre-submit CUDA 8.0 test to 9.0 · f112f205
  Szilárd Páll authored Feb 21, 2018
  f112f205
Feb 20, 2018
- Avoid aborting mdrun when GPU sanity check detects errors · 74400c15
  Szilárd Páll authored Feb 16, 2018
  74400c15
Feb 16, 2018
- Merge branch release-2016 into release-2018 · 76f69954
  Mark Abraham authored Feb 16, 2018
  76f69954