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Move computeSlowForces into stepWork
2020-10-01
Berk Hess
Move computeSlowForces into stepWork
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2020-09-30
Paul Bauer
Revert "Add new GROMACS logo and use it in the manual."
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2020-09-30
Pascal Merz
Fix #3694
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2020-09-30
Artem Zhmurov
Restore destructor for GpuTest and gmx_hw_info_t
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2020-09-29
Artem Zhmurov
Remove two-stage initialization in DeviceStream
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2020-09-29
Alan Gray
Redevelopment of GPU Force Reduction/Buffer Ops
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2020-09-28
Giovanni Bussi
Fixed incorrect enum
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2020-09-28
Artem Zhmurov
add detection of CPX 5300 w/ 2FMAs
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2020-09-25
Paul Bauer
Fix bad logic in regressiontest branch selection
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2020-09-24
Paul Bauer
Allow deployment of nightly webpage to server
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2020-09-23
Alan Gray
Add regression tests for gpucomm paths
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2020-09-22
Christian Blau
Nelder-Mead downhill simplex optimisation
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2020-09-21
Pascal Merz
Checkpointdata DD followup
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2020-09-21
Gilles Gouaillardet
simd/impl_none: add missing macros
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2020-09-21
Magnus Lundborg
AWH avoid constructors only differing in parameter...
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2020-09-21
Artem Zhmurov
Do not run PinnedMemoryCheckerTest when there are no...
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2020-09-20
Andrey Alekseenko
Add NVIDIA GPU compatibility check, following issue...
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2020-09-20
Artem Zhmurov
Set active device when the device stream manager is...
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2020-09-20
Artem Zhmurov
Allow using old environment variables, but print deprecation...
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2020-09-18
Berk Hess
Remove cutoff_scheme from t_forcerec and interaction_const_t
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2020-09-17
Artem Zhmurov
Remove the CPU hardware context from the general list...
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2020-09-16
Mark Abraham
Activate AMD OpenCL build in release matrix
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2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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2020-09-16
Pascal Merz
Implement modular checkpointing
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2020-09-15
Artem Zhmurov
Use common device context header for OpenCL
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2020-09-15
Paul Bauer
Break off some tests from mdrun tests
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2020-09-15
M. Eric Irrgang
Remove outdated workaround.
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2020-09-15
Berk Hess
Only extend Ewald table when necessary
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2020-09-15
Erik Lindahl
Enable GMX_GPU=SYCL compiles
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2020-09-15
Alan Gray
Pass devFlags into createSimulationWorkload replacing...
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2020-09-14
M. Eric Irrgang
Refine the CMakeLists.txt for MPI gmxapi tests.
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2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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2020-09-11
Artem Zhmurov
Define stubs for GPU data structures in SYCL to make...
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2020-09-10
Roland Schulz
Fix Visual Studio build
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2020-09-10
Roland Schulz
Simpify CheckpointData
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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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