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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
2021-03-23	Berk Hess	Add comparison operator to BasicVector	commit \| commitdiff \| tree
2021-03-23	ejjordan	Forward declare ArrayRef more and inlcude basedefinitions...	commit \| commitdiff \| tree
2021-03-22	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	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
2021-03-04	Paul Bauer	Modernize AWH enumerations	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
2021-02-26	Mark Abraham	Deprecate gmx::Any	commit \| commitdiff \| tree
2021-02-26	Pascal Merz	Introduce GTest regression tests for replica exchange	commit \| commitdiff \| tree
2021-02-24	Paul Bauer	Rework state checkpoint enum handling	commit \| commitdiff \| tree
2021-02-22	Artem Zhmurov	Add FloatN aliases to CUDA and use them in NBNXM	commit \| commitdiff \| tree
2021-02-19	ejjordan	Pass restraint data structures to bonded functions	commit \| commitdiff \| tree
2021-02-19	Joe Jordan	Rename and add doxygen to reaction field params in...	commit \| commitdiff \| tree
2021-02-18	Pascal Merz	Implement velocity terms for virtual sites	commit \| commitdiff \| tree
2021-02-17	Andrey Alekseenko	Add -DGMX_SYCL_HIPSYCL cmake option	commit \| commitdiff \| tree
2021-02-17	ejjordan	Use const ref to mtop in init_forcerec	commit \| commitdiff \| tree
2021-02-16	Andrey Alekseenko	Add support for Clang-CUDA 11.x and a post-merge CI...	commit \| commitdiff \| tree
2021-02-16	Andrey Alekseenko	Add container with LLVM 11, CUDA 11.2.1, hipSYCL	commit \| commitdiff \| tree
2021-02-15	Paul Bauer	Fix clang-tidy-11 for topology module	commit \| commitdiff \| tree
2021-02-12	Andrey Alekseenko	Add gmx::isPowerOfTwo function	commit \| commitdiff \| tree
2021-02-12	Paul Bauer	Remove unused function	commit \| commitdiff \| tree
2021-02-12	Mark Abraham	Improve CUDA codegen flags	commit \| commitdiff \| tree
2021-02-11	Artem Zhmurov	Fix MPI build	commit \| commitdiff \| tree
2021-02-11	Pascal Merz	Allow specific diagonostic ignore for GCC only	commit \| commitdiff \| tree
2021-02-09	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 2	commit \| commitdiff \| tree
2021-02-09	Mark Abraham	Remove tree-reduce algorithm	commit \| commitdiff \| tree
2021-02-08	Paul Bauer	Removed "math.h" included from clang-tidy	commit \| commitdiff \| tree
2021-02-05	Mark Abraham	Ensure GoogleTest builds properly	commit \| commitdiff \| tree
2021-02-05	Paul Bauer	Clean up domdec again after clang-tidy-11 fixes	commit \| commitdiff \| tree
2021-02-05	Cathrine Bergh	Updated logos	commit \| commitdiff \| tree
2021-02-05	Joe Jordan	Use raw strings instead of format in docker build script	commit \| commitdiff \| tree
2021-02-04	Mark Abraham	Fix refactoring issue	commit \| commitdiff \| tree
2021-02-03	Mark Abraham	Fix test of not_null	commit \| commitdiff \| tree
2021-02-03	Paul Bauer	Fix issues found by static analyzer	commit \| commitdiff \| tree
2021-02-03	Mark Abraham	Remove support for Intel classic compiler	commit \| commitdiff \| tree
2021-02-02	Mark Abraham	Remove support for Fujitsu Sparc64 HPC-ACE	commit \| commitdiff \| tree
2021-02-01	Mark Abraham	Add necessary include	commit \| commitdiff \| tree
2021-01-31	Mark Abraham	Require MPI 2.0	commit \| commitdiff \| tree
2021-01-29	Szilárd Páll	Improve CUDA codegen flags	commit \| commitdiff \| tree
2021-01-29	Roland Schulz	Use cxx mpi	commit \| commitdiff \| tree
2021-01-28	Paul Bauer	GROMACS 2021 release	commit \| commitdiff \| tree
2021-01-28	Paul Bauer	Fix formatting in random/seed.cpp	commit \| commitdiff \| tree
2021-01-28	kanduri	Fix failing listed-forces test	commit \| commitdiff \| tree
2021-01-28	Andrey Alekseenko	Reintroduce CI job descriptions	commit \| commitdiff \| tree
2021-01-27	Mark Abraham	Test python 3.9.1	commit \| commitdiff \| tree
2021-01-26	Paul Bauer	Add new sample script for listed forces	commit \| commitdiff \| tree
2021-01-26	Szilárd Páll	Change default Ewald kernel to tabulated on NVIDIA...	commit \| commitdiff \| tree
2021-01-26	Mark Abraham	Fix default for xpm2gmx tick-mark spacings	commit \| commitdiff \| tree
2021-01-26	Pascal Merz	Enable grompp to read virtual_site1	commit \| commitdiff \| tree
2021-01-25	Mark Abraham	Log progress from gmx msd better	commit \| commitdiff \| tree
2021-01-25	Berk Hess	MTS release note	commit \| commitdiff \| tree
2021-01-20	Paul Bauer	Use correct python interpreter cmake check	commit \| commitdiff \| tree
2021-01-19	Szilárd Páll	Disable CUDA textures on NVIDIA Volta	commit \| commitdiff \| tree
2021-01-19	Mark Abraham	Deprecate mdrun -deffnm	commit \| commitdiff \| tree
2021-01-19	Pascal Merz	Fix modular simulator log writing in fresh simulation...	commit \| commitdiff \| tree
2021-01-19	Szilárd Páll	Add G. Gouaillardet to the list of contributors	commit \| commitdiff \| tree
2021-01-12	Pascal Merz	Make inputrec const at simulator level (leaves some...	commit \| commitdiff \| tree
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