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alexxy/gromacs.git
2019-12-19
Szilárd Páll
PP-PME load balancing improvements
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2019-12-19
M. Eric Irrgang
Add issue tracking for deprecations.
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2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
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2019-12-18
Alan Gray
Fix conditional on assertion for combining GPU Update...
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2019-12-18
Szilárd Páll
Allow x D2H to overlap with GPU force compute
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2019-12-18
M. Eric Irrgang
Update reference to uncrustify and clang-format.
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2019-12-18
Berk Hess
Change grompp decoupling SD warning to note
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2019-12-18
Paul Bauer
Add ability to set OMP and tMPI thread for ctest
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2019-12-18
Paul Bauer
Ignore build host for CI builds
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2019-12-17
Berk Hess
Add note for COM removal with position restraints
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2019-12-17
Artem Zhmurov
Clean-up buffer-ops CUDA kernels
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2019-12-17
Paul Bauer
Test parallel mpi only with openmp
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2019-12-17
Szilárd Páll
Comment the use of waitCoordinatesCopiedToDevice
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2019-12-17
Paul Bauer
Set correct dependency for doc build on gmxapi
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2019-12-17
Paul Bauer
Fix compiler warning about extra ;
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2019-12-17
Szilárd Páll
Add wallcycle counting to StatePropagatorDataGpu
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2019-12-17
M. Eric Irrgang
Be more specific with clang-format suggestions.
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2019-12-17
Pascal Merz
Fix exact continuation modular simulator
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2019-12-15
Christian Blau
Fix densityfitting stalling and energies
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2019-12-14
Mark Abraham
Simplify gmxapi RPATH handling
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2019-12-13
Artem Zhmurov
Clean up outdated comments in md.cpp
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2019-12-12
Pascal Merz
Test for expected output files
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2019-12-12
Pascal Merz
Fix final configuration writing for modular simulator
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2019-12-12
Szilárd Páll
Allow overlapping CPU force H2D with compute
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2019-12-12
Christian Blau
Densityfitting - enforce similarity increase with adapt...
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2019-12-12
Artem Zhmurov
Allow using GPU update with DD and update groups
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2019-12-11
Artem Zhmurov
Enable most of the pulling flavors with GPU update
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2019-12-11
Mark Abraham
Document DOMAINDECOMP(cr) correctly
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2019-12-11
Artem Zhmurov
Clarify what setting zero to some output mdp options...
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2019-12-11
M. Eric Irrgang
gmxapi landing page update.
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2019-12-11
M. Eric Irrgang
gmxapi documentation readability improvements.
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2019-12-11
M. Eric Irrgang
gmxapi documentation formatting improvements.
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2019-12-10
Artem Zhmurov
Set GPU update to false in case of a rerun
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2019-12-07
M. Eric Irrgang
Finalize gmxapi 0.1
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2019-12-06
Mark Abraham
Avoid 386 O3 codegen bug
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2019-12-06
M. Eric Irrgang
Add notes on MPI with gmxapi Python package.
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2019-12-06
Artem Zhmurov
Pass array ref instead of casting to basic array in...
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2019-12-06
Mark Abraham
Provide more feedback when listed forces tests fail
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2019-12-06
M. Eric Irrgang
gmxapi Python package usage prose.
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2019-12-06
M. Eric Irrgang
Improve pytest fixtures for directory management.
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2019-12-05
Christian Blau
Relax cross-correlation test precision
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2019-12-04
Mark Abraham
Added OpenCL build to release matrix
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2019-12-04
Mark Abraham
Removed unnecessary link_directories command for gtest
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2019-12-04
Christian Blau
Remove cutoff-scheme group from default mdout.mdp output
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2019-12-03
Paul Bauer
Third beta release of GROMACS 2020
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2019-12-03
Paul Bauer
Revert "Enable GPU update with DD when GPU comm feature...
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2019-12-03
Paul Bauer
Fix nightly build by correctly defining several
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2019-12-03
Alan Gray
Enable GPU update with DD when GPU comm features are...
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2019-12-02
Paul Bauer
Set update to run on GPU by default if possible
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2019-12-02
Jonathan Vincent
Heuristics for switching between CUDA spread/gather...
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2019-12-02
Berk Hess
Add check for coupled constraints for CUDA update
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2019-12-02
Berk Hess
Extract LINCS CUDA helper functions
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2019-12-02
Christian Blau
Relax test tolerance for cross correlation measure...
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2019-12-01
Paul Bauer
Use DOI for citing in reference manual section
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2019-12-01
Mark Abraham
Further improve taskassignment exception handling
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2019-11-29
Berk Hess
Merge "Merge branch release-2019 into release-2020...
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2019-11-29
Paul Bauer
Fix unaligned access with AVX512
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2019-11-29
Paul Bauer
Fix build error without thread or regular mpi
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2019-11-29
Artem Zhmurov
Print OpenCL error info in case of failed assertion...
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-29
Artem Zhmurov
Make Leap-Frog CUDA kernel selection safer
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2019-11-29
Artem Zhmurov
Rename some variables in GPU Update
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2019-11-28
Paul Bauer
Check for using correct hwloc headers and runtime
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2019-11-28
Artem Zhmurov
Clear device force buffer if it was reallocated
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2019-11-28
Berk Hess
Update documenation for NPT GPU update
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2019-11-28
Artem Zhmurov
Fix pressure coupling with GPU update
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2019-11-28
Paul Bauer
Fix postsubmit
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2019-11-28
Berk Hess
Remove assertion failure in AWH without initial stage
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2019-11-28
Berk Hess
Fix bug with GPU pressure scaling at non T-scaling...
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2019-11-28
Christian Blau
Fix check-pointing for density guided simulations
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2019-11-27
Artem Zhmurov
Combine two booleans in md loop
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2019-11-27
Mark Abraham
Disable GPU PME-PP communication with mdrun -pmefft cpu
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2019-11-27
Artem Zhmurov
Add method for coordinates scaling into GPU update...
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2019-11-27
M. Eric Irrgang
Add gmxapi_extension tests to 'tests' target.
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2019-11-27
Alan Gray
Event-based Dependency for GPU Force Halo Exchange
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2019-11-26
Mark Abraham
Improve handling of task-assignment exceptions
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2019-11-26
Mark Abraham
Relax tolerance for bd tests
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2019-11-26
Alan Gray
Bug fix for nonlocal D2H coordinate transfer synchroniz...
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2019-11-26
Paul Bauer
Fix unused variable warning in ewald code
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2019-11-26
Berk Hess
Fix issues with AWH with periodic pulling
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2019-11-25
Alan Gray
Fix race condition in GPU X halo exchange with GPU...
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2019-11-25
Christian Blau
Fix duplicate CONNECT records in pdb files
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2019-11-25
Artem Zhmurov
Use same matrix for Parrinello-Rahman and Berendsen...
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2019-11-25
Christian Blau
Read mrc density map format with all endianesses.
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2019-11-25
Christian Blau
Check mrc header for sanity
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2019-11-25
Artem Zhmurov
Fix index mapping issue with LINCS on GPU
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2019-11-24
Christian Blau
InMemorySerializer with endianess swap.
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2019-11-23
Artem Zhmurov
New cool quote
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2019-11-21
Mark Abraham
New cool quote
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2019-11-20
Vedran Miletić
Fix building on Solaris with GCC
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2019-11-20
Artem Zhmurov
Add D2H copies for the checkpointing
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2019-11-20
Artem Zhmurov
Move the copy of the velocities for the output closer...
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2019-11-20
Berk Hess
Quiet pdb2gmx and use gmx_fatal
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-20
Alan Gray
Move pmePpCommGpu reset outside do_md
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2019-11-20
M. Eric Irrgang
Remove stub content from gmxapi docs.
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2019-11-20
Mark Abraham
Quiet uninitialized variable warning with clang 9
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2019-11-19
Mark Abraham
Updated release notes for CODATA update
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2019-11-19
Berk Hess
Fix bonded atom communication performance
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2019-11-19
Artem Zhmurov
Fix icc-19 warning in nightly matrix
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