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2021-05-17	Artem Zhmurov	Move the stub for X buffer ops into OpenCL	commit \| commitdiff \| tree
2021-05-17	Mark Abraham	Refactor gmx_reverse_top_t	commit \| commitdiff \| tree
2021-05-14	Artem Zhmurov	Use appendIf(..) method of MessageStringCollector where...	commit \| commitdiff \| tree
2021-05-14	Artem Zhmurov	Remove extra device force getter from NBNXM	commit \| commitdiff \| tree
2021-05-10	Szilárd Páll	Move PME-GPU do_force() local bool into stepWorkload	commit \| commitdiff \| tree
2021-05-10	Pascal Merz	Clarify builder-time data, introduce simulation-time...	commit \| commitdiff \| tree
2021-05-07	Berk Hess	Make debug printing work with empty domains	commit \| commitdiff \| tree
2021-05-07	Paul Bauer	Merge branch release-2021 into merge-2021-into-master	commit \| commitdiff \| tree
2021-05-06	Paul Bauer	Use more modern clang for linters and sanitizers	commit \| commitdiff \| tree
2021-05-06	Paul Bauer	Remove UB in ArrayRef from array	commit \| commitdiff \| tree
2021-05-05	Paul Bauer	Prepare branch for 2021.2 point release	commit \| commitdiff \| tree
2021-05-05	Paul Bauer	GROMACS 2021.2 release	commit \| commitdiff \| tree
2021-05-05	Paul Bauer	Fix include order	commit \| commitdiff \| tree
2021-05-05	Paul Bauer	Apply misc clang-tidy-11 fixes	commit \| commitdiff \| tree
2021-05-04	Joe Jordan	Apply clang-tidy11 to statistics	commit \| commitdiff \| tree
2021-05-04	ejjordan	Preven extension of DDBondedChecking	commit \| commitdiff \| tree
2021-05-04	Mark Abraham	Decouple update-group aspects of vsites and constraints	commit \| commitdiff \| tree
2021-05-03	Artem Zhmurov	Fix clang-format	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Replace bool with enum class in DomdecOptions	commit \| commitdiff \| tree
2021-05-03	Joe Jordan	ArrayRef in pme	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Remove redundant store	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Fully define IndexGroupsAndNames	commit \| commitdiff \| tree
2021-05-03	Szilárd Páll	Allow using CPU PME with DD and GPU update	commit \| commitdiff \| tree
2021-04-27	Joe Jordan	Unify constructor of nbnxn_atomdata_t	commit \| commitdiff \| tree
2021-04-26	Artem Zhmurov	Clang-11 fixes for applied forces	commit \| commitdiff \| tree
2021-04-23	Pascal Merz	Prepare virial calculation for legacy md-vv pressure...	commit \| commitdiff \| tree
2021-04-22	Paul Bauer	Fixes from clang-tidy-11 for signal handling	commit \| commitdiff \| tree
2021-04-22	Paul Bauer	Fix MSVC build	commit \| commitdiff \| tree
2021-04-22	Paul Bauer	Fix build with gcc-11	commit \| commitdiff \| tree
2021-04-21	Joe Jordan	clang-tidy-11 fixes for gmxpreprocess	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Let LoggerTestHelper write cleaner tests	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Remove uses of std::bind	commit \| commitdiff \| tree
2021-04-20	Paul Bauer	Fix possible UB in ArrayRef construction	commit \| commitdiff \| tree
2021-04-17	Mark Abraham	Rename files to follow style	commit \| commitdiff \| tree
2021-04-16	Pascal Merz	Introduce position and velocity scaling propagators	commit \| commitdiff \| tree
2021-04-15	Andrey Alekseenko	Ensure coordinates are copied for dipole moment calculation	commit \| commitdiff \| tree
2021-04-14	Joe Jordan	Pass forcerec arguments instead of forcerec to gmx_nb_free_e...	commit \| commitdiff \| tree
2021-04-14	Andrey Alekseenko	Fix misc-misplaced-const clang-tidy warning	commit \| commitdiff \| tree
2021-04-14	Pascal Merz	Implement Nose-Hoover thermostat for leap-frog modular...	commit \| commitdiff \| tree
2021-04-14	Andrey Alekseenko	Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable	commit \| commitdiff \| tree
2021-04-13	Berk Hess	Implement dynamic pair search for EM	commit \| commitdiff \| tree
2021-04-13	Kevin Boyd	Replace static trajectoryanalysismoduledata methods...	commit \| commitdiff \| tree
2021-04-13	Kevin Boyd	Add basic position restraints test	commit \| commitdiff \| tree
2021-04-12	Sebastian Kehl	Add unit test for the nonbonded fep kernel.	commit \| commitdiff \| tree
2021-04-12	ejjordan	Constructor for gmx_ekindata_t	commit \| commitdiff \| tree
2021-04-12	Kevin Boyd	Prepare SelectionCollection for parallel analysis	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Add a fourth coordinate to virial tests	commit \| commitdiff \| tree
2021-04-12	Pascal Merz	Allow thermostat to scale velocities before and after...	commit \| commitdiff \| tree
2021-04-12	Artem Zhmurov	Add a note on early return in device buffer operations	commit \| commitdiff \| tree
2021-04-12	Artem Zhmurov	Clean some headers in NBNXM GPU	commit \| commitdiff \| tree
2021-04-01	Sebastian Kehl	Add unit test for 1-4 interactions.	commit \| commitdiff \| tree
2021-04-01	Paul Bauer	Remove dead code in sasa module	commit \| commitdiff \| tree
2021-03-31	Alan Gray	Remove PME coordinate send code duplication	commit \| commitdiff \| tree
2021-03-31	Berk Hess	Use using for ArrayRef and RVec in pull code	commit \| commitdiff \| tree
2021-03-31	Artem Zhmurov	Unify gpu_free(...) function in OpenCL, CUDA and SYCL...	commit \| commitdiff \| tree
2021-03-30	Berk Hess	Move dynamic pull groups and pull nthreads	commit \| commitdiff \| tree
2021-03-30	Andrey Alekseenko	Allow the use of only one backend at a time with SYCL...	commit \| commitdiff \| tree
2021-03-30	kanduri	Turn t_forcerec.shift_vec into an std::vector of gmx...	commit \| commitdiff \| tree
2021-03-30	Berk Hess	Add coordIndex to t_pull_coord	commit \| commitdiff \| tree
2021-03-30	Mark Abraham	Move responsibility for checking bondeds in reverse...	commit \| commitdiff \| tree
2021-03-29	Andrey Alekseenko	Fix webpage build	commit \| commitdiff \| tree
2021-03-26	Szilárd Páll	Allow setting nbnxm cluster size for SYCL	commit \| commitdiff \| tree
2021-03-25	Joe Jordan	Use ArrayRef in special forces	commit \| commitdiff \| tree
2021-03-25	ejjordan	Fix some doxygen errors	commit \| commitdiff \| tree
2021-03-25	Paul Bauer	Fix webpage build	commit \| commitdiff \| tree
2021-03-23	Paul Bauer	Fix gromos bond types	commit \| commitdiff \| tree
2021-03-23	Berk Hess	Add comparison operator to BasicVector	commit \| commitdiff \| tree
2021-03-23	ejjordan	Forward declare ArrayRef more and inlcude basedefinitions...	commit \| commitdiff \| tree
2021-03-23	Paul Bauer	Prevent creating string from nullptr in plugin loading	commit \| commitdiff \| tree
2021-03-22	Andrey Alekseenko	Fix compiler and linter warnings	commit \| commitdiff \| tree
2021-03-19	Artem Zhmurov	Unify init_gpu function in NBNXM	commit \| commitdiff \| tree
2021-03-19	Andrey Alekseenko	Use DeviceBuffer<RVec> in GPU force reduction and PME...	commit \| commitdiff \| tree
2021-03-19	Andrey Alekseenko	Enable compiling LeapFrog with hipSYCL	commit \| commitdiff \| tree
2021-03-19	Paul Bauer	Make wallcycle comments proper doxygen	commit \| commitdiff \| tree
2021-03-19	Berk Hess	Remove const cast in update code	commit \| commitdiff \| tree
2021-03-19	Andrey Alekseenko	Fix a warning from CUDA 10.1	commit \| commitdiff \| tree
2021-03-16	Kevin Boyd	Migrate gmx msd to the trajectoryanalysis framework	commit \| commitdiff \| tree
2021-03-16	Artem Zhmurov	Unify gpu_init_atomdata(...) function	commit \| commitdiff \| tree
2021-03-16	Joe Jordan	Remove conditional assignemnt of cell sizes from domdec...	commit \| commitdiff \| tree
2021-03-15	Artem Zhmurov	Add a cool quote from Elvis Presley's song	commit \| commitdiff \| tree
2021-03-11	Andrey Alekseenko	Disable GPU update in the presence of frozen atoms	commit \| commitdiff \| tree
2021-03-11	Artem Zhmurov	Fix clang-tidy failures in AWH tests	commit \| commitdiff \| tree
2021-03-10	Joe Jordan	Remove param fillLocal, which was always false, from...	commit \| commitdiff \| tree
2021-03-10	Paul Bauer	Change vector references to Arrayref in AWH	commit \| commitdiff \| tree
2021-03-10	Andrey Alekseenko	Revert "Wrap more device pointers in DeviceBuffer"...	commit \| commitdiff \| tree
2021-03-10	Pascal Merz	Don't test for pressure in replica exchange regression	commit \| commitdiff \| tree
2021-03-09	Joe Jordan	Use constexpr for physical constants and move them...	commit \| commitdiff \| tree
2021-03-09	Paul Bauer	Fix missing stdint.h	commit \| commitdiff \| tree
2021-03-08	Paul Bauer	Prepare branch for 2021.2 point release	commit \| commitdiff \| tree
2021-03-08	Paul Bauer	GROMACS 2021.1 release	commit \| commitdiff \| tree
2021-03-08	Paul Bauer	Fix copyright check	commit \| commitdiff \| tree
2021-03-08	Paul Bauer	Record Power9 test issues	commit \| commitdiff \| tree
2021-03-05	Paul Bauer	Merge branch release-2020 into merge-2020-into-2021	commit \| commitdiff \| tree
2021-03-04	Paul Bauer	Modernize AWH enumerations	commit \| commitdiff \| tree
2021-03-03	Paul Bauer	GROMACS 2020.6 release	commit \| commitdiff \| tree
2021-03-03	Mark Abraham	Remove PDO reading from gmx wham	commit \| commitdiff \| tree
2021-03-02	Paul Bauer	Modernize atom enums	commit \| commitdiff \| tree
2021-03-02	Paul Bauer	Use optional instead of magic numbers in preprocessing	commit \| commitdiff \| tree
2021-03-02	Mark Abraham	Use std::aligned_alloc	commit \| commitdiff \| tree
2021-03-01	Berk Hess	Fix mass perturbation to dH/dlambda	commit \| commitdiff \| tree
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