Commits · v2022 · googyer / GROMACS

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Feb 22, 2022
- GROMACS 2022 release · c07b3773
  Paul Bauer authored Feb 22, 2022
  View commits for tag v2022 v2022
  c07b3773
- Always do gmx density binning in relative coordinates · 8b520fa3
  Erik Lindahl authored Feb 22, 2022 and Paul Bauer committed Feb 22, 2022
  8b520fa3
- Add symmetrization and centering to gmx potential · d8a6395f
  Erik Lindahl authored Feb 22, 2022 and Paul Bauer committed Feb 22, 2022
  d8a6395f
- Don't print message about CUDA_AWARE_MPI if not using it · 97dd7efe
  Paul Bauer authored Feb 22, 2022
  97dd7efe
- Lower LINCS iter in FEP test · 3db09c79
  Berk Hess authored Feb 22, 2022 and Paul Bauer committed Feb 22, 2022
  3db09c79
- Added sharper warnings for Berendsen weak coupling · 743e3571
  Erik Lindahl authored Feb 22, 2022 and Paul Bauer committed Feb 22, 2022
  743e3571
- Skip releaseDevice() if CUDA-aware MPI is used · fc025021
  Szilárd Páll authored Feb 22, 2022 and Andrey Alekseenko committed Feb 22, 2022
  fc025021
- Conditionally skip CUDA context teardown in checkDeviceStatus() · 586ae2d0
  Szilárd Páll authored Feb 22, 2022 and Paul Bauer committed Feb 22, 2022
  586ae2d0
- Revert default usage of GPU-direct communication · 4bf24a3f
  Erik Lindahl authored Feb 22, 2022 and Paul Bauer committed Feb 22, 2022
  4bf24a3f
Feb 21, 2022
- Fix FEP regression tests with separate PME on GPU · 78da8561
  Szilárd Páll authored Feb 21, 2022 and Andrey Alekseenko committed Feb 21, 2022
  78da8561
- Fix build with OneAPI 2021.2 · c634d091
  Roland Schulz authored Feb 21, 2022 and Andrey Alekseenko committed Feb 21, 2022
  c634d091
- Avoid GPU PME-PP communications on empty domains · 372fb5c7
  Alan Gray authored Feb 21, 2022 and Andrey Alekseenko committed Feb 21, 2022
  372fb5c7
- Expose forced use of CUDA-aware MPI from checkMpiCudaAwareSupport() · 27e07d65
  Gaurav Garg authored Feb 19, 2022 and Andrey Alekseenko committed Feb 21, 2022
  27e07d65
- Add note on LINCS rounding errors in user guide · 4a490a52
  Berk Hess authored Feb 21, 2022 and Andrey Alekseenko committed Feb 21, 2022
  4a490a52
- Make mdrun-test support multiple ranks · b0ad7b65
  Berk Hess authored Feb 21, 2022 and Andrey Alekseenko committed Feb 21, 2022
  b0ad7b65
- Add support to auto-detect CUDA-aware support with MPICH · 92ad7b3f
  Gaurav Garg authored Feb 21, 2022 and Andrey Alekseenko committed Feb 21, 2022
  92ad7b3f
- Revert "Use correct number of atoms in GPU Update kernels" · b7bdc41c
  Andrey Alekseenko authored Feb 21, 2022 and Paul Bauer committed Feb 21, 2022
  b7bdc41c
- Disable GPU halo communication for small domains · 9a455498
  Erik Lindahl authored Feb 21, 2022 and Paul Bauer committed Feb 21, 2022
  9a455498
- Fix missing includes for musl libc · 694994a9
  Paul Bauer authored Feb 21, 2022
  694994a9
Feb 19, 2022
- Limit use of GPUs with MTS to PME only · 9ee08ef3
  Berk Hess authored Feb 19, 2022 and Andrey Alekseenko committed Feb 19, 2022
  9ee08ef3
Feb 18, 2022
- Use correct number of atoms in GPU Update kernels · 4d9a6d11
  Andrey Alekseenko authored Feb 18, 2022 and Szilárd Páll committed Feb 18, 2022
  4d9a6d11
- Merge release-2021 into release-2022 · 581ad737
  Andrey Alekseenko authored Feb 18, 2022
  581ad737
- Change github MSVC to version 2019 · a71dae11
  Paul Bauer authored Feb 18, 2022
  a71dae11
- Fix energy term naming · e4c8c179
  Paul Bauer authored Feb 18, 2022
  e4c8c179
Feb 17, 2022
- Add a warning about Cray compilers and threadMPI · cf625ad4
  Andrey Alekseenko authored Feb 14, 2022 and Paul Bauer committed Feb 17, 2022
  cf625ad4
- SYCL: Allow using GPU FFT with DPC++/MKL · 024fb7b1
  Andrey Alekseenko authored Feb 17, 2022 and Paul Bauer committed Feb 17, 2022
  024fb7b1
- Enable all common AVX512 flags · 5ce6de3d
  Roland Schulz authored Feb 15, 2022 and Erik Lindahl committed Feb 17, 2022
  5ce6de3d
- Disable Andersen thermostat with constraints · 86c7e9c4
  Paul Bauer authored Feb 16, 2022 and Magnus Lundborg committed Feb 17, 2022
  86c7e9c4
- Use parametrized tests for hardware mock · 47abd847
  Paul Bauer authored Feb 17, 2022 and Erik Lindahl committed Feb 17, 2022
  47abd847
Feb 16, 2022
- Remove - in version string for forks · 30d75040
  Paul Bauer authored Feb 16, 2022 and Andrey Alekseenko committed Feb 16, 2022
  30d75040
- Resolve "Increase visibility of user forums from the repository" · d5388772
  M. Eric Irrgang authored Feb 16, 2022 and Paul Bauer committed Feb 16, 2022
  d5388772
- Also automatically use GPU with -npme 1 · fc1fb72f
  Berk Hess authored Jan 17, 2022 and Szilárd Páll committed Feb 16, 2022
  fc1fb72f
- Allow Gromacs to run on more than 64 threads by default · eb758a4f
  Erik Lindahl authored Feb 16, 2022 and Paul Bauer committed Feb 16, 2022
  eb758a4f
- Add missing sync in LINCS and SETTLE CUDA kernels · c3c591bd
  Andrey Alekseenko authored Feb 16, 2022 and Paul Bauer committed Feb 16, 2022
  c3c591bd
- Some new quotes for a new release · 6bd6cfb4
  Erik Lindahl authored Feb 16, 2022 and Andrey Alekseenko committed Feb 16, 2022
  6bd6cfb4
- Make current slow growth behaviour consistent and communicate it better · 6965a55b
  Sebastian Wingbermühle authored Feb 16, 2022 and Paul Bauer committed Feb 16, 2022
  6965a55b
- Skip perturbed constraints in the Verlet buffer estimate · 88fa2945
  Berk Hess authored Feb 16, 2022
  88fa2945
- Adapt internal consistency checks to gapsys softcore. · cd8f1e97
  Sebastian Kehl authored Feb 16, 2022 and Paul Bauer committed Feb 16, 2022
  cd8f1e97
Feb 15, 2022
- Rename nblib library from libnblib to libnblib_gmx · b78db7f0
  Joe Jordan authored Feb 15, 2022 and Joe Jordan committed Feb 15, 2022
  b78db7f0
- Reinitialize StatePropagatorDataGpu earlier in do_force · 636dd289
  Andrey Alekseenko authored Feb 15, 2022 and Paul Bauer committed Feb 15, 2022
  636dd289