Commits · v2022-beta1 · jooooow / GROMACS

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Oct 08, 2021
- First 2022 beta release · f999f931
  Mark Abraham authored Oct 08, 2021
  
  View commits for tag v2022-beta1 v2022-beta1
  f999f931
- Add missing `#include`. · 2d2f1768
  M. Eric Irrgang authored Oct 08, 2021
  
  2d2f1768
Oct 07, 2021
- Introduce nblib nonbonded force calculator impl class · 7dd70297
  Joe Jordan authored Oct 07, 2021 and Mark Abraham committed Oct 07, 2021
  
  7dd70297
Oct 06, 2021
- Implement pull for modular simulator · 066ab51a
  Pascal Merz authored Oct 06, 2021
  
  066ab51a
- Fix misc-misplaced-const and unused-parameter warnings · 5f8641fe
  Andrey Alekseenko authored Oct 06, 2021
  5f8641fe
- Add constraints test with multiple molecules · 506d37eb
  Artem Zhmurov authored Oct 06, 2021 and Andrey Alekseenko committed Oct 06, 2021
  506d37eb
- Begin moving `script` boiler plate from YAML to shell scripts. · b04301da
  M. Eric Irrgang authored Oct 06, 2021
  b04301da
- Fix SYCL LINCS kernel · 19221c3d
  Andrey Alekseenko authored Oct 06, 2021
  
  19221c3d
- SYCL: Add missing barrier to NBNXM energy reduction · 764954ba
  Andrey Alekseenko authored Oct 06, 2021 and Mark Abraham committed Oct 06, 2021
  
  764954ba
- Don't require g++ for clang to compile · 00ce3cd6
  Mark Abraham authored Oct 06, 2021
  
  00ce3cd6
- Add missing synchronization calls in CUDA version of LINCS · 7ca97ff9
  Artem Zhmurov authored Oct 05, 2021 and Mark Abraham committed Oct 06, 2021
  7ca97ff9
- Rework GPU halo and state propagator streams and dependencies to get better overlap · ccd5bef5
  Alan Gray authored Oct 06, 2021 and Mark Abraham committed Oct 06, 2021
  
  ccd5bef5
Oct 05, 2021
- Make AWH bias sharing more flexible · bbcd5f1e
  Berk Hess authored Oct 05, 2021
  
  bbcd5f1e
- Clang-format. · d6abe491
  Sebastian Kehl authored Oct 01, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  d6abe491
- More sc-gapsys templates plus fix unused warnigs. · a94f3dbf
  Sebastian Kehl authored Oct 01, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  a94f3dbf
- Fix typo introduced during rebase. · 72e0a802
  Sebastian Kehl authored Oct 01, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  72e0a802
- Template sc-gapsys functions on computeForces. · 9052e1fe
  Sebastian Kehl authored Oct 01, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  9052e1fe
- Uncapitalize sc-gapsys parameters in input. · e95104eb
  Sebastian Kehl authored Sep 29, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  e95104eb
- Update documentation with changed sc-gapsys parameter names. · 3e1a6f7b
  Sebastian Kehl authored Sep 29, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  3e1a6f7b
- Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ. · f37a1b91
  Sebastian Kehl authored Sep 29, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  f37a1b91
- Rename sc-scale-X-gapsys to sc-gapsys-scale-X. · 7f52a6fe
  Sebastian Kehl authored Sep 29, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  7f52a6fe
- Guard for epsfac equals zero in sc-gapsys. · 24a1974c
  Sebastian Kehl authored Sep 29, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  24a1974c
- Fix webpage. · 1e54bb19
  Sebastian Kehl authored Sep 27, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  1e54bb19
- Add release notes. · 8a69aeff
  Sebastian Kehl authored Sep 27, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  8a69aeff
- Fix random fpe errors by proper initialization. · 1f0852e6
  Sebastian Kehl authored Sep 27, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  1f0852e6
- Clang-format. · be68ad02
  Sebastian Kehl authored Sep 27, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  be68ad02
- Fix some more double literals. · 144450a8
  Sebastian Kehl authored Sep 27, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  144450a8
- Update user-guide and reference manual. · fc366950
  Sebastian Kehl authored Sep 24, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  fc366950
- Fix port of gapsys-LJ to simd. · 45bca687
  Sebastian Kehl authored Sep 24, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  45bca687
- Fix range checks for new parameters. · 65e872fe
  Sebastian Kehl authored Sep 24, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  65e872fe
- Fix sign in 14-interactions with sc-gapsys. · 90628033
  Sebastian Kehl authored Sep 24, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  90628033
- Introduce explicit parameters for gapsys-sc. · e6ef5031
  Sebastian Kehl authored Sep 23, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  e6ef5031
- Remove SoftcoreType::None. · 23616320
  Sebastian Kehl authored Sep 22, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  23616320
- Swap position of sc-function in readir. · 315b993d
  Sebastian Kehl authored Sep 21, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  315b993d
- Reverse order of conditions. · 61da5799
  Sebastian Kehl authored Sep 20, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  61da5799
- Fix use of literals. · 93e4c321
  Sebastian Kehl authored Sep 20, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  93e4c321
- Remove changes to the test cases. · 268aaf00
  Sebastian Kehl authored Sep 20, 2021 and Magnus Lundborg committed Oct 05, 2021
  
  268aaf00
- Add gapsys softcore function. · bde5e2e2
  Sebastian Kehl authored Nov 16, 2020 and Magnus Lundborg committed Oct 05, 2021
  bde5e2e2
- Fix force reduction dependencies with process-MPI and PP-PME on same rank · 2f68675d
  Gaurav Garg authored Oct 05, 2021 and Andrey Alekseenko committed Oct 05, 2021
  2f68675d
- QMMM description and release notes update · 73c26ac6
  Dmitry Morozov authored Oct 05, 2021 and Christian Blau committed Oct 05, 2021
  
  73c26ac6