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2021-06-03	Dmitry Morozov	Added QM input file name as command-line parameter...	commit \| commitdiff \| tree
2021-06-03	Berk Hess	Minor pull code cleanup	commit \| commitdiff \| tree
2021-06-03	Szilárd Páll	Add domainWorkload flags for CPU local force contributions	commit \| commitdiff \| tree
2021-06-03	Pascal Merz	Free energy history modular checkpointing	commit \| commitdiff \| tree
2021-06-03	Szilárd Páll	Add a getter function for the local atom count	commit \| commitdiff \| tree
2021-06-02	Andrey Alekseenko	SYCL: Update env. vars to select GPUs	commit \| commitdiff \| tree
2021-06-02	Mark Abraham	Removed GMX_CLANG_CUDA build using old versions	commit \| commitdiff \| tree
2021-05-31	Mark Abraham	Split localtopology from domdec_topology	commit \| commitdiff \| tree
2021-05-31	Andrey Alekseenko	Fix one more missing template declaration	commit \| commitdiff \| tree
2021-05-31	Pascal Merz	Introduce Andersen temperature coupling for modular...	commit \| commitdiff \| tree
2021-05-27	Mark Abraham	Remove orphaned code	commit \| commitdiff \| tree
2021-05-27	Artem Zhmurov	Add release notes about REMD with GPU update	commit \| commitdiff \| tree
2021-05-27	Pascal Merz	Clean up simulator algorithm	commit \| commitdiff \| tree
2021-05-26	Dmitry Morozov	Moved PME-only ranks check to domain decomposition...	commit \| commitdiff \| tree
2021-05-26	Szilárd Páll	Implement generic j-reduction in the nbnxm SYCL kernels	commit \| commitdiff \| tree
2021-05-24	Joe Jordan	Remove forcerec from dispatchFreeEnergyKernel signature	commit \| commitdiff \| tree
2021-05-24	Pascal Merz	Add a const getter for the enerd struct to EnergyData	commit \| commitdiff \| tree
2021-05-24	Pascal Merz	Implement Berendsen and c-rescale pressure coupling...	commit \| commitdiff \| tree
2021-05-15	Paul Bauer	Use InheritParentConfig: true in clang-tidy files	commit \| commitdiff \| tree
2021-05-11	Artem Zhmurov	Make common Update-Constraints code backend-agnostic	commit \| commitdiff \| tree
2021-05-11	Artem Zhmurov	Name the MDRun FEP test binary consistently	commit \| commitdiff \| tree
2021-05-11	Paul Bauer	Add test for single residue chain	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Apply more clang-tidy-11	commit \| commitdiff \| tree
2021-05-11	Mark Abraham	Apply clang-format-11	commit \| commitdiff \| tree
2021-05-10	Andrey Alekseenko	Make GPU X buffer ops platform-agnostic	commit \| commitdiff \| tree
2021-05-10	Andrey Alekseenko	Fix shift_left/right function on hipSYCL	commit \| commitdiff \| tree
2021-05-06	Pascal Merz	Unify temperature and pressure coupling connection	commit \| commitdiff \| tree
2021-05-05	Pascal Merz	Allow elements to request local kinetic energy update	commit \| commitdiff \| tree
2021-05-05	Pascal Merz	Zero modular simulator total energy	commit \| commitdiff \| tree
2021-05-05	Mark Abraham	Restore pull output to rerun	commit \| commitdiff \| tree
2021-05-05	Joe Jordan	Remove mdatoms from coupling code and use more ArrayRef	commit \| commitdiff \| tree
2021-05-04	Andrey Alekseenko	Fix GCC-11 warning	commit \| commitdiff \| tree
2021-05-04	Paul Bauer	Add known issues to user guide	commit \| commitdiff \| tree
2021-05-04	Paul Bauer	Use correct size for force vector in mdoutf	commit \| commitdiff \| tree
2021-05-04	Mark Abraham	Remove some use of charge groups from domdec	commit \| commitdiff \| tree
2021-05-04	Eliane Briand	Respect umask when creating temporary file	commit \| commitdiff \| tree
2021-05-03	Berk Hess	Clean up DD bonded interaction assignment	commit \| commitdiff \| tree
2021-05-03	Mark Abraham	Temporarily lift requirement to detect GPUs in CI	commit \| commitdiff \| tree
2021-04-30	Christoph Junghans	fix build on F34	commit \| commitdiff \| tree
2021-04-30	Mark Abraham	Temporarily lift requirement to detect GPUs in CI	commit \| commitdiff \| tree
2021-04-27	Joe Jordan	Apply clang-tidy11 to mdrun	commit \| commitdiff \| tree
2021-04-27	Joe Jordan	Constructor for t_mde_delta_h_coll	commit \| commitdiff \| tree
2021-04-23	Berk Hess	Specialize jacobi() for 3 dimensions	commit \| commitdiff \| tree
2021-04-23	Artem Zhmurov	Make SETTLE setup code platform-agnostic	commit \| commitdiff \| tree
2021-04-22	Artem Zhmurov	Make LINCS setup code platform-agnostic	commit \| commitdiff \| tree
2021-04-22	Mark Abraham	More renaming for UpdateGroups	commit \| commitdiff \| tree
2021-04-21	Mark Abraham	Use consistent naming for update groups	commit \| commitdiff \| tree
2021-04-19	Paul Bauer	Set matching number of ranks for OpenCL GPU tests	commit \| commitdiff \| tree
2021-04-16	Gaurav Garg	Remove thread-MPI limitation for GPU direct PME-PP...	commit \| commitdiff \| tree
2021-04-14	Paul Bauer	Modernize wallcycle counting	commit \| commitdiff \| tree
2021-04-13	Gaurav Garg	Remove thread-MPI limitation for GPU PP Halo exchange	commit \| commitdiff \| tree
2021-04-12	Joe Jordan	Expose init_interaction_const and move to correct header...	commit \| commitdiff \| tree
2021-04-12	Mark Abraham	Relax default tolerance on pressure comparisons	commit \| commitdiff \| tree
2021-04-11	Pascal Merz	Propagate from current rather than previous position	commit \| commitdiff \| tree
2021-04-11	Christoph Junghans	template: fix build	commit \| commitdiff \| tree
2021-04-11	Andrey Alekseenko	Move ScalingMatrix to common GPU update code.	commit \| commitdiff \| tree
2021-03-31	Berk Hess	Use EnumerationArray for pull isAngleType	commit \| commitdiff \| tree
2021-03-31	Artem Zhmurov	Fix conditional on when DtoH forces copy occur	commit \| commitdiff \| tree
2021-03-29	Joe Jordan	Move nsgrid header/source from mdlib to domdec	commit \| commitdiff \| tree
2021-03-26	Paul Bauer	Change logic for checksumming availability	commit \| commitdiff \| tree
2021-03-25	Berk Hess	Fix grompp position restraint reference check	commit \| commitdiff \| tree
2021-03-25	Mark Abraham	Fixed unused variable warning	commit \| commitdiff \| tree
2021-03-25	Joe Jordan	Use ArrayRef in signatures of constraints and some...	commit \| commitdiff \| tree
2021-03-23	Szilárd Páll	Fix deviceIdsAssigned() to return a unique list of IDs	commit \| commitdiff \| tree
2021-03-23	Joe Jordan	Modernize t_nrnb	commit \| commitdiff \| tree
2021-03-23	Gaurav Garg	Detect CUDA-aware support in underlying MPI implementation	commit \| commitdiff \| tree
2021-03-19	Paul Bauer	Remove mdatoms from forceprovider call signature	commit \| commitdiff \| tree
2021-03-19	Joe Jordan	Use ArrayRef in ewald_LRcorrection	commit \| commitdiff \| tree
2021-03-19	Joe Jordan	Make non bonded energy terms enum class	commit \| commitdiff \| tree
2021-03-17	Paul Bauer	Fix errors overlooked in gmx msd changes	commit \| commitdiff \| tree
2021-03-16	Artem Zhmurov	Unify gpu_init_atomdata(...) function	commit \| commitdiff \| tree
2021-03-15	Dmitry Moskalchuk	Fix build for Folding@home	commit \| commitdiff \| tree
2021-03-15	Mark Abraham	Fix OpenCL build on OSX	commit \| commitdiff \| tree
2021-03-15	Paul Bauer	Add subcycle counting to MPI build	commit \| commitdiff \| tree
2021-03-15	Paul Bauer	Move M_PI definition to math/units.h	commit \| commitdiff \| tree
2021-03-08	Joe Jordan	Correct the dependencies of nblib tests	commit \| commitdiff \| tree
2021-03-05	Mark Abraham	Introduce StringToEnumValue	commit \| commitdiff \| tree
2021-03-04	Szilárd Páll	Simplify LJ parameter lookup	commit \| commitdiff \| tree
2021-03-03	Pascal Merz	Remove velocity from partially frozen atoms in md-vv	commit \| commitdiff \| tree
2021-03-02	Andrey Alekseenko	Set up build with hipSYCL	commit \| commitdiff \| tree
2021-03-02	Magnus Lundborg	Disable awh-potential=convolved when using AWH with...	commit \| commitdiff \| tree
2021-03-01	Joe Jordan	Use const ref for mtop and inputrec in EnergyOutput...	commit \| commitdiff \| tree
2021-02-26	Paul Bauer	Add coverage build to post merge	commit \| commitdiff \| tree
2021-02-26	Magnus Lundborg	Introduce a check (in grompp) that AWH FEP sampling...	commit \| commitdiff \| tree
2021-02-23	Paul Bauer	Fix range check bug in gmx covar	commit \| commitdiff \| tree
2021-02-18	Paul Bauer	Update CMake requirement to 3.16.3	commit \| commitdiff \| tree
2021-02-17	Pascal Merz	Introduce test checking freeze groups	commit \| commitdiff \| tree
2021-02-16	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 5	commit \| commitdiff \| tree
2021-02-16	Joe Jordan	Use const ref to inputrec in do_force	commit \| commitdiff \| tree
2021-02-16	Pascal Merz	Introduce virtual sites test	commit \| commitdiff \| tree
2021-02-12	Mark Abraham	Merge branch release-2021 into master	commit \| commitdiff \| tree
2021-02-12	Pascal Merz	Move virtual site calculation	commit \| commitdiff \| tree
2021-02-11	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 3	commit \| commitdiff \| tree
2021-02-11	Pascal Merz	Disable cos acceleration for non leap-frog code paths	commit \| commitdiff \| tree
2021-02-11	Andrey Alekseenko	Safer handling of empty cells in Grid::sortColumnsCpuGeometry	commit \| commitdiff \| tree
2021-02-11	M. Eric Irrgang	Use GmxManageMPI variables for gmxapi.	commit \| commitdiff \| tree
2021-02-11	Paul Bauer	Prepare changes to docker images for python packages	commit \| commitdiff \| tree
2021-02-10	Paul Bauer	Fix llvm build in docker container	commit \| commitdiff \| tree
2021-02-10	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 4	commit \| commitdiff \| tree
2021-02-10	Andrey Alekseenko	Fix clang-tidy-11 errors in NBNXM module, part 1	commit \| commitdiff \| tree
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