Commits · v2023.3 · evetsso / GROMACS

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Oct 19, 2023
- GROMACS 2023.3 release · 5e5ea27d
  Tatiana Shugaeva authored Oct 19, 2023
  View commits for tag v2023.3 v2023.3
  5e5ea27d
Oct 18, 2023
- Add env.var. to set NBNxM pressure tolerance · 7e44e42b
  Berk Hess authored Oct 18, 2023 and Magnus Lundborg committed Oct 18, 2023
  7e44e42b
- Add print of NBNxM missing LJ interactions in pressure · 254c2958
  Berk Hess authored Oct 18, 2023 and Mark Abraham committed Oct 18, 2023
  254c2958
- [doc] cuFFTMp based PME decomposition build broken with NVHPC SDK 23.3+ · 9b93b8a4
  Mahesh Doijade authored Oct 18, 2023 and Magnus Lundborg committed Oct 18, 2023
  9b93b8a4
- Update mdrun -gputasks description · 4789d9bf
  Berk Hess authored Oct 18, 2023 and Mark Abraham committed Oct 18, 2023
  
  4789d9bf
- SYCL: Avoid performance regression with ROCm 5.5 on MI250X (part 2) · cb23de8f
  Andrey Alekseenko authored Oct 18, 2023 and Szilárd Páll committed Oct 18, 2023
  cb23de8f
- Fix legends in XVG extracted from AWH energy file · 2326c8b6
  Andrea Pasquadibisceglie authored Oct 18, 2023 and Magnus Lundborg committed Oct 18, 2023
  2326c8b6
Oct 17, 2023
- OpenCL: Add workaround for AppleSilicon · 52860711
  Andrey Alekseenko authored Oct 17, 2023 and Magnus Lundborg committed Oct 17, 2023
  52860711
- OpenCL tests: release command queue instead of context · 578a1547
  Andrey Alekseenko authored Oct 17, 2023 and Mark Abraham committed Oct 17, 2023
  578a1547
- Report failures with gcc 12 on POWER9 as a known issue · a094f5d2
  Magnus Lundborg authored Oct 17, 2023 and Andrey Alekseenko committed Oct 17, 2023
  a094f5d2
- SYCL: Avoid performance regression with ROCm 5.5 on MI250X · 7710fbbc
  Andrey Alekseenko authored Sep 29, 2023 and Mark Abraham committed Oct 17, 2023
  7710fbbc
- Update virtual site velocities at regular intervals. · a60e54a3
  Magnus Lundborg authored Oct 17, 2023
  a60e54a3
Oct 16, 2023
- Add higher LJ derivatives to Verlet buffer estimate · fa29b1ae
  Berk Hess authored Oct 16, 2023 and Magnus Lundborg committed Oct 16, 2023
  fa29b1ae
Oct 13, 2023
- Fix incorrect calculation of rotational kinetic energy in gmx traj · 675df629
  Eliane Briand authored Oct 13, 2023 and Magnus Lundborg committed Oct 13, 2023
  675df629
Oct 03, 2023
- Run regressiontests with CUDA graphs · dda45626
  Szilárd Páll authored Oct 03, 2023 and Magnus Lundborg committed Oct 03, 2023
  dda45626
Oct 02, 2023
- Fix editconf -d not setting the unit cell correctly with -noc · ccd0864a
  Eliane Briand authored Oct 02, 2023 and Andrey Alekseenko committed Oct 02, 2023
  ccd0864a
- Fixed 2 equations in the reference manual that had wrong prefactors · e2e42116
  Carsten authored Oct 02, 2023 and Magnus Lundborg committed Oct 02, 2023
  e2e42116
Sep 29, 2023
- OpenCL: correctly query Intel sub-group sizes · c49db409
  Andrey Alekseenko authored Sep 29, 2023
  c49db409
- Force graph reinstantiation rather than update with odd nstlist · ecae7152
  Alan Gray authored Sep 29, 2023 and Szilárd Páll committed Sep 29, 2023
  ecae7152
Sep 28, 2023
- Avoid installing muparser header files · 2e3ac3fd
  Magnus Lundborg authored Sep 08, 2023 and Andrey Alekseenko committed Sep 28, 2023
  2e3ac3fd
Sep 27, 2023
- Replaced legacy std::{unary,binary}_function in clFFT code · aad538fb
  Vedran Miletić authored Sep 27, 2023 and Magnus Lundborg committed Sep 27, 2023
  aad538fb
Sep 22, 2023
- Minor reorganization in calc_verletbuf.cpp · fca51426
  Berk Hess authored Sep 22, 2023 and Andrey Alekseenko committed Sep 22, 2023
  fca51426
Sep 21, 2023
- Free device buffers from HeFFTe 3DFFT support code · 59d75996
  Mark Abraham authored Sep 21, 2023 and Magnus Lundborg committed Sep 21, 2023
  59d75996
- Wait for CUDA graph at start of search step · 9aafbe8d
  Alan Gray authored Sep 21, 2023 and Magnus Lundborg committed Sep 21, 2023
  9aafbe8d
Sep 18, 2023
- Fix creating a filename from uninitialized data · 069543b0
  Andrey Alekseenko authored Sep 18, 2023
  069543b0
Sep 12, 2023
- Add subsection on AWH error estimation to manual · e129f2d5
  Berk Hess authored Sep 12, 2023 and Andrey Alekseenko committed Sep 12, 2023
  
  e129f2d5
- Enable AWH to read 3D or higher-dimension user data · 564e54a5
  Andrea Pasquadibisceglie authored Sep 12, 2023 and Sebastian Wingbermühle committed Sep 12, 2023
  564e54a5
Sep 11, 2023
- Fix velocity vector copying in constr_vsiten · d0a28db6
  Andrea Piserchia authored Sep 11, 2023 and Andrey Alekseenko committed Sep 11, 2023
  d0a28db6
Sep 05, 2023
- Fix energy minimization segfault when enforced rotation is active · 876958e9
  Carsten authored Sep 05, 2023 and Berk Hess committed Sep 05, 2023
  876958e9
Sep 01, 2023
- Clarify use of lambda in AWH reference manual · d9188d16
  Berk Hess authored Sep 01, 2023 and Andrey Alekseenko committed Sep 01, 2023
  
  d9188d16
Aug 30, 2023
- dssp: Fix issue with preference over pi-helices and wrong condition with them · 7a1f3de4
  Alexey Shvetsov authored Aug 30, 2023 and Andrey Alekseenko committed Aug 30, 2023
  7a1f3de4
Aug 28, 2023
- Update calc_verletbuf.cpp estimate documentation · 12a26626
  Berk Hess authored Aug 23, 2023 and Andrey Alekseenko committed Aug 28, 2023
  12a26626
- Fix signedness in format strings · 3c5a9ab0
  Andrey Alekseenko authored Aug 28, 2023 and Mark Abraham committed Aug 28, 2023
  3c5a9ab0
Aug 25, 2023
- Fix incorrect stepWork.clearGpuFBufferEarly flag · 2687f4d3
  Szilárd Páll authored Aug 25, 2023 and Mark Abraham committed Aug 25, 2023
  2687f4d3
Aug 23, 2023
- Add missing include for getenv · 64740ad3
  Andrey Alekseenko authored Aug 23, 2023 and Szilárd Páll committed Aug 23, 2023
  64740ad3
Aug 21, 2023
- CMake: silence warning about FindCUDA being deprecated · 3d05e65c
  Andrey Alekseenko authored Jul 21, 2023 and Mark Abraham committed Aug 21, 2023
  3d05e65c
Aug 16, 2023
- Update CUDA graphs on virial steps · 1fc9039b
  Alan Gray authored Aug 16, 2023 and Szilárd Páll committed Aug 16, 2023
  1fc9039b
Aug 15, 2023
- Separate derived work licensing description · 72821751
  Erik Lindahl authored Aug 15, 2023
  72821751
Aug 14, 2023
- Reject anisotropic C-rescale in grompp · 6a39092b
  Eliane Briand authored Aug 14, 2023 and Mark Abraham committed Aug 14, 2023
  6a39092b
- Fix portability/reproducibility of erfinv · 91e5d1a9
  Erik Lindahl authored Aug 14, 2023 and Mark Abraham committed Aug 14, 2023
  91e5d1a9