Commits · v2020-beta2 · Annajiat Alim Rasel / GROMACS

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Nov 01, 2019
- Second beta release of GROMACS 2020 · 990d3dfc
  Paul Bauer authored Oct 16, 2019
  View commits for tag v2020-beta2 v2020-beta2
  990d3dfc
- Fix cross-correlation calculation instability · 46e0d647
  Christian Blau authored Oct 31, 2019 and Paul Bauer committed Nov 01, 2019
  46e0d647
- Rename reference checksum generating target · fc288891
  Szilárd Páll authored Nov 01, 2019 and Paul Bauer committed Nov 01, 2019
  fc288891
- Use "-" in checksum-related version suffix · 936dea3c
  Szilárd Páll authored Nov 01, 2019 and Paul Bauer committed Nov 01, 2019
  936dea3c
- Improve workload data structures' docs · 82f877e7
  Szilárd Páll authored Oct 31, 2019 and Paul Bauer committed Nov 01, 2019
  82f877e7
- Remove energy step dependence on GPU force buffer ops · a202c765
  Alan Gray authored Oct 11, 2019 and Paul Bauer committed Nov 01, 2019
  a202c765
- Add haveEwaldSurfaceContribution to SimulationWorkload · 7c6cf6db
  Berk Hess authored Oct 31, 2019 and Paul Bauer committed Nov 01, 2019
  7c6cf6db
- Normalize sample_restraint target names. · 870c679e
  M. Eric Irrgang authored Oct 16, 2019 and Paul Bauer committed Nov 01, 2019
  870c679e
- Prepare for 2020 beta 2 · ca1f6074
  Paul Bauer authored Sep 25, 2019
  ca1f6074
- Add validation of tarball builds · 988c773a
  Paul Bauer authored Oct 09, 2019
  988c773a
Oct 31, 2019
- Allow validation of the generated CMake toolchain file. · 0701a648
  M. Eric Irrgang authored Sep 12, 2019 and Paul Bauer committed Oct 31, 2019
  0701a648
- Use type of explicit size in inmemoryserializer · ff3c92df
  Paul Bauer authored Oct 31, 2019
  ff3c92df
- Improve uniformity of OS X CMake configuration. · 8f6c7f8a
  M. Eric Irrgang authored Oct 06, 2019 and Mark Abraham committed Oct 31, 2019
  8f6c7f8a
- Restore CMake convenience targets for sample_restraint. · 3ef3736c
  M. Eric Irrgang authored Oct 23, 2019 and Mark Abraham committed Oct 31, 2019
  3ef3736c
- Remove dead code for nbnxm H2D coordinate copy event · 6b89843b
  Alan Gray authored Oct 29, 2019 and Mark Abraham committed Oct 31, 2019
  6b89843b
- Bug fix for event passed to GPU comm features · 1390f5ac
  Alan Gray authored Oct 28, 2019 and Mark Abraham committed Oct 31, 2019
  1390f5ac
- Check for contradicting environment variables (modular simulator) · de65e7e3
  Pascal Merz authored Oct 30, 2019 and Mark Abraham committed Oct 31, 2019
  de65e7e3
- Tests for valid periodic actions · 65cafdfd
  Mark Abraham authored Sep 03, 2019
  65cafdfd
- Deduplicate gmxapi documentation. · 9124029b
  M. Eric Irrgang authored Oct 30, 2019 and M. Eric Irrgang committed Oct 31, 2019
  9124029b
- Remove excessive H2D and D2H copies of forces when update is offloaded · 7f2e8636
  Artem Zhmurov authored Oct 17, 2019 and Berk Hess committed Oct 31, 2019
  7f2e8636
- Update GPU update restrictions · b9c466ab
  Berk Hess authored Oct 30, 2019 and Szilárd Páll committed Oct 31, 2019
  b9c466ab
Oct 30, 2019
- Fix doxygen for modular simulator · 7aad04af
  Pascal Merz authored Oct 29, 2019 and Pascal Merz committed Oct 30, 2019
  7aad04af
- Update PME CUDA spread/gather · 22118220
  Jonathan Vincent authored Jan 02, 2019 and Szilárd Páll committed Oct 30, 2019
  22118220
- Fix modular simulator documentation · 2430a7a9
  Pascal Merz authored Oct 24, 2019 and Magnus Lundborg committed Oct 30, 2019
  2430a7a9
- Fix walls with GPU update · ba871fad
  Berk Hess authored Oct 29, 2019 and Artem Zhmurov committed Oct 30, 2019
  ba871fad
Oct 29, 2019
- Fix compatibility check of modular simulator · 8c022de6
  Pascal Merz authored Oct 23, 2019 and Paul Bauer committed Oct 29, 2019
  8c022de6
- Disable its tests when sample_restraint is not the master project. · 984907ad
  M. Eric Irrgang authored Oct 16, 2019 and Mark Abraham committed Oct 29, 2019
  984907ad
- Decrease the maximum allowed Python version for gmxapi. · 5fc6d0c8
  M. Eric Irrgang authored Oct 24, 2019 and Mark Abraham committed Oct 29, 2019
  5fc6d0c8
- Disable GPU update when coordinates swapping is enabled · c67cf55b
  Artem Zhmurov authored Oct 28, 2019 and Mark Abraham committed Oct 29, 2019
  c67cf55b
- Add mdrun GPU update documentation · 23853cc7
  Berk Hess authored Oct 28, 2019 and Paul Bauer committed Oct 29, 2019
  23853cc7
- Fix Ewald dipole correction with GPU update · 91620d6f
  Berk Hess authored Oct 29, 2019 and Paul Bauer committed Oct 29, 2019
  91620d6f
- Disable pressure coupling with GPU update · b6d20dbb
  Berk Hess authored Oct 28, 2019 and Artem Zhmurov committed Oct 29, 2019
  b6d20dbb
- Merge "Merge branch 'release-2019' into master" · 616f5708
  Paul Bauer authored Oct 29, 2019
  
  616f5708
- Merge branch 'release-2019' into master · 506a55bf
  Paul Bauer authored Oct 28, 2019
  506a55bf
- Explicitly destroy PME-PP GPU communication object · c2e5f578
  Alan Gray authored Oct 29, 2019 and Paul Bauer committed Oct 29, 2019
  c2e5f578
- Switch the GPU buffer ops on when update is on GPU · 6e01b028
  Artem Zhmurov authored Oct 24, 2019 and Szilárd Páll committed Oct 29, 2019
  6e01b028
Oct 28, 2019
- Fix missing coordinate D2H copy with GPU update and CPU forces · fb8ae6ad
  Artem Zhmurov authored Oct 22, 2019 and Szilárd Páll committed Oct 28, 2019
  fb8ae6ad
- Add haveCpuLocalForces flag to DomainLifetimeWorkload · 6ecc09b0
  Artem Zhmurov authored Oct 22, 2019 and Szilárd Páll committed Oct 28, 2019
  6ecc09b0
- Extend SimulationWorkload with CPU flags · 2e4259ae
  Szilárd Páll authored Oct 23, 2019 and Artem Zhmurov committed Oct 28, 2019
  2e4259ae
- Allow using update flag · f4402a57
  Artem Zhmurov authored Oct 18, 2019 and Szilárd Páll committed Oct 28, 2019
  f4402a57