Commits · v2019-rc1 · jooooow / GROMACS

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Dec 14, 2018
- GROMACS 2019 Release candidate · 63694227
  Paul Bauer authored Dec 06, 2018
  View commits for tag v2019-rc1 v2019-rc1
  63694227
- Fixed nullptr derefence in LINCS error · b23d1234
  Berk Hess authored Dec 12, 2018 and Paul Bauer committed Dec 14, 2018
  b23d1234
- Set HAVE_LMFIT properly · 07ea0377
  Magnus Lundborg authored Dec 11, 2018 and Paul Bauer committed Dec 14, 2018
  07ea0377
- Fix LINCS triangle constraining with OpenMP · 46f2b82d
  Berk Hess authored Dec 13, 2018 and Paul Bauer committed Dec 14, 2018
  46f2b82d
- Enable ARMPL in the armclang build · 529c45b3
  Szilárd Páll authored Nov 08, 2018 and Paul Bauer committed Dec 14, 2018
  529c45b3
Dec 13, 2018
- Avoid spurious timing in bonded GPU launch subcounter · ed89b829
  Szilárd Páll authored Dec 13, 2018
  ed89b829
- Document the FP exception in cuFFT 7.0 · c47fc09c
  Szilárd Páll authored Dec 11, 2018 and Paul Bauer committed Dec 13, 2018
  c47fc09c
Dec 12, 2018
- Temporary fix for OpenCL PME gather · a75919e4
  Berk Hess authored Dec 10, 2018
  a75919e4
- Improve DLB report/note · 53fa627d
  Szilárd Páll authored Dec 10, 2018 and Christian Blau committed Dec 12, 2018
  53fa627d
Dec 11, 2018
- Properly check for MSVC in build script · fb41b3e2
  Paul Bauer authored Dec 11, 2018 and Mark Abraham committed Dec 12, 2018
  fb41b3e2
- Tweak the bonded GPU energy copy/wait operations · da047144
  Szilárd Páll authored Dec 10, 2018 and Mark Abraham committed Dec 11, 2018
  da047144
- Fix update groups with 2D/3D DLB · a4ce3b95
  Berk Hess authored Dec 07, 2018 and Mark Abraham committed Dec 11, 2018
  a4ce3b95
- Make large PME grids work on GPU · c15057c7
  Berk Hess authored Dec 05, 2018 and Mark Abraham committed Dec 11, 2018
  c15057c7
- Document mdrun mdp option modification · 1df51788
  Berk Hess authored Dec 10, 2018 and Mark Abraham committed Dec 11, 2018
  1df51788
Dec 10, 2018
- Disable gmxapi by default · 3fd14b5f
  Paul Bauer authored Dec 10, 2018
  3fd14b5f
- Make only mdrun report process ID · 515ea06d
  Mark Abraham authored Dec 10, 2018 and Berk Hess committed Dec 10, 2018
  515ea06d
- Failproof signal conversion · 1b1abdba
  Pascal Merz authored Oct 20, 2018 and Mark Abraham committed Dec 10, 2018
  1b1abdba
- Make release notes html only · eaacd177
  Paul Bauer authored Dec 03, 2018 and Mark Abraham committed Dec 10, 2018
  eaacd177
- Change toctree depth in PDF manual · 5f61a6a5
  Paul Bauer authored Dec 03, 2018 and Mark Abraham committed Dec 10, 2018
  5f61a6a5
Dec 09, 2018
- Fix POWER8 and POWER9 build · 2e797c5d
  Mark Abraham authored Oct 11, 2018
  2e797c5d
Dec 06, 2018
- Updates to do_dssp · 61051bf0
  boristim authored Aug 24, 2018 and Christian Blau committed Dec 06, 2018
  61051bf0
- Add Bonded GPU launch overhead cycle subcounter · a0bf4f97
  Szilárd Páll authored Oct 15, 2018 and Berk Hess committed Dec 06, 2018
  a0bf4f97
- Swap the order of GPU bonded and nonbonded launch · a01e1374
  Szilárd Páll authored Nov 30, 2018 and Berk Hess committed Dec 06, 2018
  a01e1374
- Fix conditional in nonlocal nbnxn GPU work skipping · 12a27719
  Szilárd Páll authored Nov 30, 2018 and Berk Hess committed Dec 06, 2018
  12a27719
- Split nbnxn input copy and kernel launch · 8be68409
  Szilárd Páll authored Nov 30, 2018 and Berk Hess committed Dec 06, 2018
  8be68409
Dec 05, 2018
- Correct thread count in the PME GPU reduction · feca735f
  Szilárd Páll authored Dec 03, 2018 and Berk Hess committed Dec 05, 2018
  feca735f
- Add update groups to parallelization docs · b716ea03
  Berk Hess authored Dec 03, 2018 and Paul Bauer committed Dec 05, 2018
  b716ea03
Dec 03, 2018
- Move responsibility for PME reduction to its module · d181859f
  Mark Abraham authored Nov 28, 2018 and Paul Bauer committed Dec 03, 2018
  d181859f
- Fix energy history reading · ad77000a
  Paul Bauer authored Nov 29, 2018 and Berk Hess committed Dec 03, 2018
  ad77000a
Nov 30, 2018
- Recreate flowchart figure · 9672e769
  Paul Bauer authored Nov 29, 2018
  9672e769
Nov 29, 2018
- More fixes for ImageMagick test script · 7009917d
  Paul Bauer authored Nov 29, 2018 and Mark Abraham committed Nov 29, 2018
  7009917d
- Added reference-manual entry for MiMiC · c01282f3
  Viacheslav authored Nov 28, 2018 and Joe Jordan committed Nov 29, 2018
  c01282f3
- Make pull with COM from previous step work with MPI · 707a94f6
  Magnus Lundborg authored Nov 23, 2018 and Mark Abraham committed Nov 29, 2018
  707a94f6
- Make Imagemagick availability more visible · 566d5f0e
  Paul Bauer authored Nov 28, 2018
  566d5f0e
- Removed erronous manual variable handling · 5f9b4b9b
  Mark Abraham authored Nov 29, 2018
  5f9b4b9b
- Fix reference manual image sizes · 3c9bb034
  Paul Bauer authored Nov 27, 2018 and Mark Abraham committed Nov 29, 2018
  3c9bb034
- Fix reference manual doc build · 92fe49e9
  Paul Bauer authored Nov 27, 2018 and Mark Abraham committed Nov 29, 2018
  92fe49e9
Nov 28, 2018
- Fix gcc-8 warnings · e26e0599
  Paul Bauer authored Nov 23, 2018 and Mark Abraham committed Nov 28, 2018
  e26e0599
- Introduce GpuBonded · 87a698a3
  Mark Abraham authored Nov 01, 2018
  87a698a3
Nov 27, 2018
- Add ARMPL support to admin script · 4b4ef7c7
  Szilárd Páll authored Nov 08, 2018 and Mark Abraham committed Nov 27, 2018
  4b4ef7c7