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alexxy/gromacs.git
2021-04-22
Paul Bauer
Fix MSVC build
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2021-04-22
Szilárd Páll
Fix doxygen of the SYCL atomicFetchAdd
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2021-04-22
Mark Abraham
More renaming for UpdateGroups
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2021-04-21
ejjordan
Finish removing t_mdatoms from update module
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2021-04-21
Szilárd Páll
Remove isnormal() check around the atomic increment
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2021-04-21
Joe Jordan
Mostly remove t_mdatoms from update signatures
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2021-04-21
Joe Jordan
clang-tidy-11 fixes for gmxpreprocess
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2021-04-21
Pascal Merz
Introduce TimeStep and Offset strong types
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2021-04-21
Szilárd Páll
Fix nbnxm hipSYCL kernels 64-wide exec on AMD
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2021-04-21
Mark Abraham
Fix doxygen for MessageStringCollector
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2021-04-21
Mark Abraham
Let LoggerTestHelper write cleaner tests
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2021-04-21
ejjordan
Use index instead of pointer in t_mde_delta_h_coll
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2021-04-21
Mark Abraham
Remove uses of std::bind
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2021-04-21
Mark Abraham
Use consistent naming for update groups
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2021-04-21
Joe Jordan
Rename some enum names in ModuleMultiThread
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2021-04-20
Joe Jordan
clang-tidy-11 fixes for topology, gpu_utils, and selection
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2021-04-20
Paul Bauer
Fix clang-format
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2021-04-20
Paul Bauer
Fix possible UB in ArrayRef construction
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2021-04-20
Joe Jordan
Use enum class for gmx_omp_nthreads
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2021-04-20
Joe Jordan
clang-tidy-11 fixes for utils
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2021-04-20
ejjordan
clang-tidy-11 fixes mdrun tests
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2021-04-20
ejjordan
clang-tidy-11 fixes for listed_forces
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2021-04-20
ejjordan
Apply clang-tidy11 to gmxana files with no dependencies
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2021-04-19
ejjordan
clang-tidy-11 fixes for options
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2021-04-19
ejjordan
clang-tidy-11 fixes for hardware
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2021-04-19
ejjordan
clang-tidy-11 fixes for analysisdata
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2021-04-19
Artem Zhmurov
Make .rtp/.tdb bond types into enum class
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2021-04-19
Artem Zhmurov
Make Compartment, Channel, ChannelHistory and Domaint...
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2021-04-19
Artem Zhmurov
Make XDR type into enum class
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2021-04-19
Alan Gray
Add Gaurav to list of contributors
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2021-04-19
Paul Bauer
Set matching number of ranks for OpenCL GPU tests
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2021-04-17
Philip Loche
Removed a duplicated quote
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2021-04-17
Mark Abraham
Rename files to follow style
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2021-04-16
Paul Bauer
Fix AWH input reading
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2021-04-16
Gaurav Garg
Remove thread-MPI limitation for GPU direct PME-PP...
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2021-04-16
Pascal Merz
Introduce position and velocity scaling propagators
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2021-04-14
Andrey Alekseenko
Use host buffer instead of host accessors in SYCL LeapFrog
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2021-04-14
Joe Jordan
Pass forcerec arguments instead of forcerec to gmx_nb_f...
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2021-04-14
Paul Bauer
Modernize wallcycle counting
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2021-04-14
Andrey Alekseenko
Fix misc-misplaced-const clang-tidy warning
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2021-04-14
Pascal Merz
Implement Nose-Hoover thermostat for leap-frog modular...
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2021-04-14
Andrey Alekseenko
Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable
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2021-04-13
Berk Hess
Implement dynamic pair search for EM
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2021-04-13
Kevin Boyd
Replace static trajectoryanalysismoduledata methods...
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2021-04-13
Gaurav Garg
Remove thread-MPI limitation for GPU PP Halo exchange
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2021-04-13
Joe Jordan
Use array for term and foreign_term in gmx_enerdata_t
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2021-04-13
Kevin Boyd
Add basic position restraints test
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2021-04-13
Pascal Merz
Fix check source
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2021-04-12
Joe Jordan
Pass cFREEZE and cTC to update after DD partitioning
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2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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2021-04-12
Pascal Merz
Remove explicit dependency of EnergyData on thermostat...
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2021-04-12
Sebastian Kehl
Add unit test for the nonbonded fep kernel.
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2021-04-12
Szilárd Páll
Workaround for compilation with hipSYCL 0.9.1
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2021-04-12
Joe Jordan
Expose init_interaction_const and move to correct heade...
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2021-04-12
Mark Abraham
Relax default tolerance on pressure comparisons
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2021-04-12
Joe Jordan
Replace defines with constexpr in ishift
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2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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2021-04-12
Kevin Boyd
Prepare SelectionCollection for parallel analysis
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2021-04-12
Joe Jordan
Add a fourth coordinate to virial tests
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2021-04-12
Pascal Merz
Allow thermostat to scale velocities before and after...
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2021-04-12
Artem Zhmurov
Add a note on early return in device buffer operations
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2021-04-12
Artem Zhmurov
Clean some headers in NBNXM GPU
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2021-04-11
Pascal Merz
Propagate from current rather than previous position
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2021-04-11
Andrey Alekseenko
Add GpuEventSynchronizer::isMarked to SYCL verion
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2021-04-11
Christoph Junghans
template: fix build
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2021-04-11
Andrey Alekseenko
Move ScalingMatrix to common GPU update code.
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2021-04-11
Artem Zhmurov
Add early returns in clearDeviceBuffer(...) in OpenCL...
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2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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2021-04-10
Dmitry Morozov
Fix several errors when compiling with MSVC
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2021-04-10
ejjordan
Minor forcerec cleanup
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2021-04-10
Kevin Boyd
Clean up leaks
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2021-04-03
Artem Zhmurov
Rename NBAtomData into NBAtomDataGpu
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2021-04-02
Paul Bauer
Replace gmx_mtop_ilistloop_all
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2021-04-02
ejjordan
Move domdec/partition into gmx namespace; minor cleanup
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2021-04-02
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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2021-04-02
Paul Bauer
Make FileOptionTypes enum class
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2021-04-02
Pascal Merz
Clarify connection of temperature / pressure coupling...
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2021-04-01
Sebastian Kehl
Add unit test for 1-4 interactions.
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2021-04-01
Paul Bauer
Remove dead code in sasa module
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2021-03-31
Mark Abraham
Make EnumerationArray::size() not static
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2021-03-31
Joe Jordan
ArrayRefs and const refs in global_stat
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2021-03-31
Berk Hess
Use EnumerationArray for pull isAngleType
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2021-03-31
Alan Gray
Remove PME coordinate send code duplication
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2021-03-31
Paul Bauer
Move cluster methods to its own file
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2021-03-31
ejjordan
Fix doxygen for updateMDLeapfrogGeneral
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2021-03-31
Joe Jordan
Use more ArrayRefs in signatures of update impl class
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2021-03-31
Berk Hess
Use using for ArrayRef and RVec in pull code
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2021-03-31
Artem Zhmurov
Unify gpu_free(...) function in OpenCL, CUDA and SYCL...
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2021-03-31
Artem Zhmurov
Fix conditional on when DtoH forces copy occur
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2021-03-30
Berk Hess
Move dynamic pull groups and pull nthreads
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2021-03-30
Artem Zhmurov
Use default constructor for the device buffers that...
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2021-03-30
Paul Bauer
Fix some include guards in gmx ana
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2021-03-30
Andrey Alekseenko
Allow the use of only one backend at a time with SYCL...
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2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
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2021-03-30
Berk Hess
Add coordIndex to t_pull_coord
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2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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2021-03-29
Joe Jordan
Add tests for calcvir
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2021-03-29
Andrey Alekseenko
Fix webpage build
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2021-03-29
Alan Gray
Avoid unnecessary CPU force buffer clearing
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2021-03-29
Joe Jordan
Move nsgrid header/source from mdlib to domdec
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