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Bug fix in call to deviceStreamManager constructor
2020-09-08
Alan Gray
Bug fix in call to deviceStreamManager constructor
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2020-09-08
Pascal Merz
Make legacy energy elements use CheckpointData
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2020-09-07
Artem Zhmurov
Access the device status directly, remove the getter
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2020-09-06
Pascal Merz
Prepare legacy checkpoint for modular simulator checkpointing
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2020-09-03
Magnus Lundborg
Print lambda state to log file if using AWH for FEP.
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2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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2020-09-02
Gilles Gouaillardet
Fix improved SIMD angles()
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-26
Mark Abraham
Permit build with CUDA 11.0
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2020-08-26
Gilles Gouaillardet
fix check_assign_interactions_atom()
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2020-08-20
Erik Lindahl
Enable CI testing of OpenAPI / OpenCL
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2020-08-17
Mark Abraham
Restore use of CUDA 11.0 in CI
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2020-08-17
Paul Bauer
Fix clang-format
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2020-08-17
Mark Abraham
Build fewer unnecessary SIMD kernels in CI
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2020-08-16
Pascal Merz
Modular simulator: Don't wrap std::function in unique_ptr
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2020-08-14
Artem Zhmurov
Fix DeviceStreamManager tests
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2020-08-12
Jeff Hammond
implement AVX-512 second FMA detection
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2020-08-07
Mark Abraham
Fix release build warning
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2020-07-31
M. Eric Irrgang
Fix some minor typesetting issues.
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2020-07-31
M. Eric Irrgang
Improve install docs links.
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2020-07-31
Berk Hess
Move foreign potential energy accumulation
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2020-07-29
M. Eric Irrgang
Use GMXAPI CMake option guard for gmxapi target declaration.
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2020-07-29
Kevin Boyd
Fix undefined behavior flagged by UBSAN
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2020-07-29
Artem Zhmurov
Revert c++-17 features that are not supported by CUDA...
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2020-07-27
Paul Bauer
Revert "Change builds that use failing docker containers"
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2020-07-09
Paul Bauer
Prepare for GROMACS 2020.4
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2020-07-09
Paul Bauer
GROMACS version 2020.3
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2020-07-01
Roland Schulz
Simplify Iterators
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2020-07-01
Paul Bauer
Disable failing builds for master branch
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2020-06-26
Paul Bauer
Make DSSP default path configurable
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2020-06-26
Roland Schulz
MKL NULL->nullptr and remove dead code
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2020-06-25
Mark Abraham
Restored the comment
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2020-06-25
Artem Zhmurov
Make cl_nbparam into a struct
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2020-06-24
Berk Hess
Add class ListedForces
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2020-06-24
Berk Hess
Change grompp disres cost to linear
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2020-06-24
Roland Schulz
Fix clFFT build without GMX_LOAD_PLUGINS
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2020-06-23
Berk Hess
Add virtual site with one constructing atom
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2020-06-23
Kevin Boyd
[WIP] Run regression tests under ASAN
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2020-06-22
M. Eric Irrgang
Reformat pairs.cpp
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2020-06-22
M. Eric Irrgang
Use Gromacs::gmx target to hint gmxapi tests.
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2020-06-17
Erik Lindahl
Simplified uniform GPU selection in CMake
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2020-06-15
Erik Lindahl
Replace trivalue options with plain booleans
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2020-06-12
Artem Zhmurov
Replace compile_cpp_as_cuda(...) with CUDA runtime...
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2020-06-11
Paul Bauer
Fix false initialization values in gmx hbond
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2020-06-10
Paul Bauer
Proper fix for gmx do_dssp
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2020-06-09
M. Eric Irrgang
Compartmentalize job rules.
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-06-05
Paul Bauer
Fix segmentation fault when reading energy terms
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2020-06-05
Berk Hess
Remove COM from SETTLE
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2020-06-05
Artem Zhmurov
Make a error message less confusing
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2020-06-05
Paul Bauer
Use moltype directly for obtaining residueAtomRanges
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2020-06-04
Paul Bauer
Add ability to chose regressiontest commit and branch
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2020-06-04
Terry Mahaffey
Remove the c++14 flag for CUDA builds on Windows. This...
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2020-06-04
Artem Zhmurov
Cool quote
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2020-06-03
Erik Lindahl
Remove 'register' storage class in clFFT
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2020-06-03
Gilles Gouaillardet
nonbonded-benchmark: run combrule=none when the -all...
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2020-06-02
Paul Bauer
Add function to get residue start and end
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2020-06-01
Mark Abraham
Fix atomics configure test
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2020-05-29
Mark Abraham
Make Cygwin build work
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2020-05-28
M. Eric Irrgang
Remove unused (and broken) image from Docker image...
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2020-05-26
Artem Zhmurov
Remove the dependence on Constraints object on t_mdatoms
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2020-05-25
Paul Bauer
Fix clang-tidy warnings
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2020-05-23
Paul Bauer
Modernize convert-tpr
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2020-05-23
Paul Bauer
Add tests for tool help output writing
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2020-05-22
Paul Bauer
Avoid parsing of fatalerror.cpp as lint failure
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2020-05-15
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-14
M. Eric Irrgang
Reduce console log output from sample_restraint tests.
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2020-05-14
Berk Hess
Extract postProcessForceWithShiftForces()
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2020-05-14
Paul Bauer
Avoid CI errors from overloading resources
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2020-05-12
Berk Hess
Extract helper force buffers to a separate class
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2020-05-12
Berk Hess
Refactor virtual site interface
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2020-05-12
Paul Bauer
Fix archive build
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2020-05-07
Berk Hess
Avoid warning during PME tuning
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-05-05
Paul Bauer
Fix copyright
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2020-05-04
Paul Bauer
Use test conversion script from source
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2020-05-04
Paul Bauer
Fix incorrect header and linter scripts
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2020-05-04
Pascal Merz
Catch errors in v-rescale and Parrinello-Rahman checkpointing
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2020-05-01
Paul Bauer
Prepare for 2020.3
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2020-04-30
Paul Bauer
GROMACS version 2020.2
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2020-04-30
Paul Bauer
Print base commit for source linters
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2020-04-30
Paul Bauer
Fix incorrect header and linter scripts
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2020-04-30
Mark Abraham
Remove bundled FindCUDA.cmake
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2020-04-30
Paul Bauer
Disallow combination of gcc > 9 and IBM_VSX
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2020-04-30
Mark Abraham
Fix compiler flag reporting
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2020-04-29
Mark Abraham
Update cmake version for docs container
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2020-04-29
Paul Bauer
Print base commit for source linters
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2020-04-29
Paul Bauer
Use test conversion script from source
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2020-04-29
Mark Abraham
Baseline commit
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2020-04-27
Paul Bauer
Build python package for documentation builds
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2020-04-27
Paul Bauer
Fix warning for return type
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2020-04-27
Paul Bauer
Fix bug in source verification on Windows
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2020-04-25
Paul Bauer
Use branch point also for format and copyright check
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2020-04-25
M. Eric Irrgang
Note CUDA builds in job names.
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2020-04-23
Paul Bauer
Make clang-tidy script more robust
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2020-04-23
Paul Bauer
Fix parallel testing
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2020-04-23
Mark Abraham
Fix warnings for no-mpi build
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2020-04-22
Paul Bauer
Copy of CI from master to 2020
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2020-04-17
Christian Blau
proposed fix for redmine bug #3403
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