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alexxy/gromacs.git
2019-12-31
Artem Zhmurov
Add description of GMX_FORCE_UPDATE_DEFAULT_GPU dev...
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2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
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2019-12-30
Mark Abraham
Tests that verify serializer behaviours
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2019-12-30
Mark Abraham
Remove use of tuple in LINCS code for GPU implementation
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2019-12-30
Paul Bauer
Fix build error with wrong name from cached cmake file
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2019-12-29
Erik Lindahl
Write TPR body as opaque XDR data in big-endian format
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2019-12-28
Artem Zhmurov
Change the behavior of the GPU update UI
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2019-12-28
M. Eric Irrgang
Resolve CMake ambiguities for gmxapi Python package...
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2019-12-28
Paul Bauer
Change releng to give information about Gitlab
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2019-12-28
Paul Bauer
Extend information for GPU update
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2019-12-28
Paul Bauer
Exclude build-system files from CPack
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2019-12-28
Mark Abraham
Merge "Merge origin/release-2019 into release-2020...
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2019-12-28
Paul Bauer
Remove membed from features
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2019-12-28
Paul Bauer
Deprecate support for Armv7
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2019-12-27
Artem Zhmurov
Add a note to the log file when -update gpu was set...
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2019-12-27
Paul Bauer
Add copyright check and improve cache usage
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-27
Artem Zhmurov
Clean bad auto-format in decidegpuusage doxygen comments
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2019-12-27
M. Eric Irrgang
Update intersphinx configuration.
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2019-12-26
M. Eric Irrgang
Set Sphinx default role.
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2019-12-26
M. Eric Irrgang
Fix external web link.
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2019-12-26
M. Eric Irrgang
Clean up Sphinx interpreted text in the default role.
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2019-12-23
Paul Bauer
Add files for Gitlab CI
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2019-12-23
Paul Bauer
Prepare for GROMACS 2019.6
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2019-12-23
Paul Bauer
GROMACS version 2019.5
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2019-12-23
Paul Bauer
Revert "Fix that tests intended for multiple ranks...
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2019-12-20
Alan Gray
Add user guide doc for GPU buffer ops and comms env...
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2019-12-20
Paul Bauer
Fix wrong header in release notes
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2019-12-20
Christian Blau
Remove problematic output of gmx angle
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2019-12-20
Paul Bauer
GROMACS 2020 release candidate
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2019-12-20
Szilárd Páll
Enable buffer ops when GMX_GPU_DD_COMMS is set
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2019-12-19
Paul Bauer
Fix regressiontests failing with ctest
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2019-12-19
Alan Gray
Release note for GPU direct communications
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2019-12-19
Alan Gray
Fix PME tuning issue when PME-PP communications are...
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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
Paul Bauer
Fix formatting error
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2019-12-17
Mark Abraham
Fix that tests intended for multiple ranks run that way
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2019-12-17
Pascal Merz
Fix exact continuation modular simulator
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2019-12-16
Szilárd Páll
Fix the GPU bonded stream with 1 PP + 1 PME rank
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2019-12-16
Paul Bauer
Fix torsion angle calculation
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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
Paul Bauer
Check for using correct hwloc headers and runtime
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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
Mark Abraham
Simplify gmxapi RPATH handling
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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
Christian Blau
Change arbitrary units to counts in RMSD distance distr...
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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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