Commits · v2016.1 · googyer / GROMACS

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Oct 28, 2016
- Version 2016.1 · 7dd19ae5
  Mark Abraham authored Oct 25, 2016
  View commits for tag v2016.1 v2016.1
  7dd19ae5
- DLB can now turn off, when slower · 147de64d
  Berk Hess authored Oct 11, 2016 and Mark Abraham committed Oct 28, 2016
  147de64d
- GPU-related additions to the install/user guide · 99837698
  Szilárd Páll authored Oct 25, 2016 and Mark Abraham committed Oct 28, 2016
  99837698
- Fix DLB timing with CUDA and OpenCL · 46ad8a95
  Berk Hess authored Oct 04, 2016 and Mark Abraham committed Oct 28, 2016
  46ad8a95
Oct 27, 2016
- Make -cl-fast-relaxed-math default · 5c0c3dc2
  Szilárd Páll authored Oct 26, 2016 and Mark Abraham committed Oct 27, 2016
  5c0c3dc2
Oct 26, 2016
- Add GMX_DISABLE_GPU_TIMING env var · f4401147
  Szilárd Páll authored Oct 26, 2016
  f4401147
Oct 21, 2016
- Update install guide · e7b977a6
  Mark Abraham authored Oct 21, 2016
  e7b977a6
Oct 18, 2016
- Fix SIMD suggestion for VMX · 29ba3393
  Mark Abraham authored Oct 18, 2016
  29ba3393
Oct 12, 2016
- Set maxwarn to INT_MAX if GMX_MAXCONSTRWARN < 0 · 5844c8b0
  James W. Barnett authored Oct 11, 2016
  5844c8b0
- Fixed print bug in gmx wham · e1f89f38
  Berk Hess authored Oct 10, 2016 and Mark Abraham committed Oct 12, 2016
  e1f89f38
Oct 11, 2016
- fix typo · 2ff099b7
  James W. Barnett authored Oct 11, 2016 and Mark Abraham committed Oct 11, 2016
  2ff099b7
- Update for FFTW 3.3.5 · 0a7d2198
  Mark Abraham authored Oct 09, 2016 and Erik Lindahl committed Oct 11, 2016
  0a7d2198
Oct 09, 2016
- Correct kernel launch bounds for CUDA sm_60 · b04a53c4
  Szilárd Páll authored Sep 27, 2016
  b04a53c4
Oct 07, 2016
- Add script for Jenkins regressiontest update job · 10bbec73
  Mark Abraham authored Sep 15, 2016
  10bbec73
Oct 05, 2016
- Merge "Merge branch release-5-1 into release-2016" into release-2016 · 0be429ce
  Teemu Murtola authored Oct 05, 2016
  
  0be429ce
Oct 03, 2016
- Merge branch release-5-1 into release-2016 · c5c3715b
  Mark Abraham authored Oct 03, 2016
  c5c3715b
- Replace use of deprecated readdir_r · 5a8f6ac7
  Mark Abraham authored Oct 03, 2016
  5a8f6ac7
- Fix incorrect charge in HISE. · 67921a51
  Justin Lemkul authored Oct 03, 2016
  67921a51
Sep 28, 2016
- Fixed bug in gmx wham for reading pullx files. · a177da89
  Jochen Hub authored Jul 21, 2016 and Mark Abraham committed Sep 28, 2016
  a177da89
Sep 27, 2016
- Fixed script xplor2gmx.pl to work with GMXDATA · 6f7febfa
  David van der Spoel authored Sep 12, 2016 and Mark Abraham committed Sep 27, 2016
  6f7febfa
Sep 24, 2016
- Fix default nice level in mdrun-only build · 0430b85a
  Teemu Murtola authored Sep 24, 2016
  0430b85a
Sep 18, 2016
- Fix math-test false positive · d02e5243
  Roland Schulz authored Sep 15, 2016 and Erik Lindahl committed Sep 18, 2016
  d02e5243
Sep 16, 2016
- Fixed unused variables in domdec.cpp · de644b90
  Berk Hess authored Sep 16, 2016
  de644b90
- Made distance restraints work with threads and DD · c1364cf4
  Berk Hess authored Aug 10, 2016 and David van der Spoel committed Sep 16, 2016
  c1364cf4
Sep 12, 2016
- Document wallcycle counters and subcounters · d97be0dc
  Vedran Miletić authored Aug 31, 2016 and Erik Lindahl committed Sep 12, 2016
  d97be0dc
Sep 11, 2016
- Print OpenCL error string instead of error code · c4942a84
  Vedran Miletić authored Aug 30, 2016 and David van der Spoel committed Sep 11, 2016
  c4942a84
Sep 08, 2016
- Merge branch release-5-1 into release-2016 · 73d91d6c
  Mark Abraham authored Sep 08, 2016
  73d91d6c
- Bumped patch number to prepare for future 5.1.5 release · 9de0ecab
  Mark Abraham authored Sep 08, 2016
  9de0ecab
Sep 07, 2016
- Version 5.1.4 · f8032876
  Mark Abraham authored Sep 07, 2016
  View commits for tag v5.1.4 v5.1.4
  f8032876
- Removed HIS1 from oplsaa and charmm definitions · 01f25ad5
  Mark Abraham authored Sep 05, 2016
  01f25ad5
- Fix LYN charges in amber03 · 507f7005
  Mark Abraham authored Sep 05, 2016
  507f7005
- Fix amber03 HIP charges · 998b749e
  Mark Abraham authored Sep 06, 2016
  998b749e
Sep 06, 2016
- Work around glibc 2.23 with CUDA · 0bda8e71
  Mark Abraham authored Jun 27, 2016
  0bda8e71
- Fix bug with conjugate-gradient and OpenMP · 12bcd057
  Berk Hess authored Sep 06, 2016
  12bcd057
Sep 05, 2016
- Re-enable flexible constraints with DD · 30ee01e8
  Berk Hess authored Sep 05, 2016
  30ee01e8
Sep 02, 2016
- Merge branch release-5-1 into release-2016 · 54607077
  Berk Hess authored Sep 02, 2016
  54607077
- Fix Parrinello-Rahman with nstpcouple>1 · 971d66c1
  Berk Hess authored Aug 15, 2016 and Mark Abraham committed Sep 02, 2016
  971d66c1
Aug 30, 2016
- Make virial reproducible · cfd74c5e
  Berk Hess authored Aug 17, 2016 and Mark Abraham committed Aug 30, 2016
  cfd74c5e
Aug 27, 2016
- Stop using gmx_fatal in grompp · 699bd499
  Mark Abraham authored Aug 24, 2016 and David van der Spoel committed Aug 27, 2016
  699bd499
- Fix build with GMX_USE_TNG=off · c4d34100
  Roland Schulz authored Aug 24, 2016 and David van der Spoel committed Aug 27, 2016
  c4d34100