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2020-07-07	Christian Blau	Move finalising routine into mtop	commit \| commitdiff \| tree
2020-07-07	Paul Bauer	Move densityfitting to its own directory	commit \| commitdiff \| tree
2020-07-07	Kevin Boyd	Add stricter ASAN checks	commit \| commitdiff \| tree
2020-06-29	Paul Bauer	Make everything run on Gitlab infrastructure.	commit \| commitdiff \| tree
2020-06-24	Paul Bauer	Fix warning about needing config.h	commit \| commitdiff \| tree
2020-06-05	Artem Zhmurov	Move calculation of kinetic energy to md_support	commit \| commitdiff \| tree
2020-06-05	Paul Bauer	Fix failing webpage build	commit \| commitdiff \| tree
2020-06-04	Artem Zhmurov	Make a error message less confusing	commit \| commitdiff \| tree
2020-06-03	Berk Hess	Fix missing PBC in SHAKE	commit \| commitdiff \| tree
2020-05-29	Paul Bauer	Add test for InteractionList	commit \| commitdiff \| tree
2020-05-25	Artem Zhmurov	Remove dependence on t_mdatoms from GPU version of...	commit \| commitdiff \| tree
2020-05-23	Artem Zhmurov	Remove dependence on t_mdatoms from pull code	commit \| commitdiff \| tree
2020-05-22	Artem Zhmurov	Remove dependence of constraints on t_mdatoms	commit \| commitdiff \| tree
2020-05-20	Paul Bauer	Fix compile errors	commit \| commitdiff \| tree
2020-05-20	M. Eric Irrgang	Make sure images have /usr/bin/python	commit \| commitdiff \| tree
2020-05-19	Berk Hess	Refactor print_missing_interactions()	commit \| commitdiff \| tree
2020-05-19	Paul Bauer	Remove unnecessary includes of arrayref.h	commit \| commitdiff \| tree
2020-05-11	Artem Zhmurov	Remove the duplicating note from the release notes	commit \| commitdiff \| tree
2020-04-29	Artem Zhmurov	Fix the number of steps check when checkpoint is loaded	commit \| commitdiff \| tree
2020-04-29	Mark Abraham	Fixed several clang-tidy issues	commit \| commitdiff \| tree
2020-04-16	Artem Zhmurov	New cool quote	commit \| commitdiff \| tree
2020-04-01	Mark Abraham	Fix minor bug with tools time-unit conversions	commit \| commitdiff \| tree
2020-03-25	Artem Zhmurov	Make use of the DeviceStreamManager	commit \| commitdiff \| tree
2020-03-20	Artem Zhmurov	Add OpenCL error reporting to GPU region timer	commit \| commitdiff \| tree
2020-03-19	Szilárd Páll	Fix DLB initial state reporting	commit \| commitdiff \| tree
2020-03-18	Mark Abraham	Fix unused variable in PME OpenCL kernel	commit \| commitdiff \| tree
2020-03-18	Artem Zhmurov	Make some doxygen errors more clear	commit \| commitdiff \| tree
2020-03-13	Mark Abraham	Require padded atom data for PME GPU	commit \| commitdiff \| tree
2020-03-11	Szilárd Páll	Reorganize dipole calculation in do_force	commit \| commitdiff \| tree
2020-03-11	Artem Zhmurov	Fix the post-submit failures	commit \| commitdiff \| tree
2020-03-11	Christian Blau	Amend optional documentation	commit \| commitdiff \| tree
2020-03-09	Mark Abraham	Consolidate PME GPU spline infrastructure	commit \| commitdiff \| tree
2020-03-07	Paul Bauer	Add clang-tidy script	commit \| commitdiff \| tree
2020-03-05	Berk Hess	Add InteractionDefinitions	commit \| commitdiff \| tree
2020-03-04	Magnus Lundborg	Separate AWH parameter reading and checking	commit \| commitdiff \| tree
2020-03-03	Artem Zhmurov	Move the PmePPCommGpu initialization from forcerec...	commit \| commitdiff \| tree
2020-03-02	Paul Bauer	Add Cuda build to gitlab CI	commit \| commitdiff \| tree
2020-02-25	Artem Zhmurov	Fix the RVec to float3 conversion test	commit \| commitdiff \| tree
2020-02-22	David van der Spoel	Fixed bug in gmx disre due to inconsistency in input.	commit \| commitdiff \| tree
2020-02-22	Artem Zhmurov	Add missing header and disable failing test	commit \| commitdiff \| tree
2020-02-20	Artem Zhmurov	Do not call PME GPU builder in CPU code paths	commit \| commitdiff \| tree
2020-02-20	Artem Zhmurov	Use GROMACS wrappers for EXPECT_THROW/NO_THROW in PME...	commit \| commitdiff \| tree
2020-02-17	Szilárd Páll	Add simulation workload flag for dipole computation	commit \| commitdiff \| tree
2020-02-15	Szilárd Páll	Fix gpuudpate and gpucomm matrix docs	commit \| commitdiff \| tree
2020-02-15	Berk Hess	Remove 1 pulse DD request	commit \| commitdiff \| tree
2020-02-15	Alan Gray	Multiple pulses for GPU Halo Exchange	commit \| commitdiff \| tree
2020-02-11	Artem Zhmurov	Clean up trivial function and duplicating macroses...	commit \| commitdiff \| tree
2020-02-11	Artem Zhmurov	Fix the nightly failure	commit \| commitdiff \| tree
2020-02-08	Artem Zhmurov	Temporary disable RVec->float3 conversion test to fix...	commit \| commitdiff \| tree
2020-02-06	Artem Zhmurov	Move DeviceInfo into GPU traits	commit \| commitdiff \| tree
2020-02-05	Artem Zhmurov	Make OpenCL DeviceVendor into enum class and move to...	commit \| commitdiff \| tree
2020-02-05	Artem Zhmurov	Move non-bonded initialization out of the forcerec	commit \| commitdiff \| tree
2020-02-05	Pascal Merz	Test PaddedVector to ArrayRef conversion	commit \| commitdiff \| tree
2020-02-05	Artem Zhmurov	Fix typo in and remove a couple of duplicates from...	commit \| commitdiff \| tree
2020-02-01	Artem Zhmurov	Couple cool quotes	commit \| commitdiff \| tree
2020-02-01	Artem Zhmurov	Merge "Merge branch origin/release-2020 into master"	commit \| commitdiff \| tree
2020-01-29	Artem Zhmurov	Reorganize GPU stuff initialization in PME-only ranks	commit \| commitdiff \| tree
2020-01-29	Artem Zhmurov	Rename UpdateConstraintsCuda to UpdateConstraintsGpu	commit \| commitdiff \| tree
2020-01-24	Paul Bauer	Add cool quotes	commit \| commitdiff \| tree
2020-01-24	Szilárd Páll	Fix deadlock in PP-PME balancing startup delay	commit \| commitdiff \| tree
2020-01-22	Berk Hess	Clarify COMM/posres grompp note	commit \| commitdiff \| tree
2020-01-19	Szilárd Páll	Template X buffer ops on setFillerCoords	commit \| commitdiff \| tree
2020-01-09	Artem Zhmurov	Change signature of the setPbc(...) method in update...	commit \| commitdiff \| tree
2020-01-09	Artem Zhmurov	Make PBC type enumeration into PbcType enum class	commit \| commitdiff \| tree
2020-01-09	Alan Gray	Fix memory address bug in GPU PME coordinate address...	commit \| commitdiff \| tree
2019-12-30	Mark Abraham	Remove use of tuple in LINCS code for GPU implementation	commit \| commitdiff \| tree
2019-12-20	Paul Bauer	Fix wrong header in release notes	commit \| commitdiff \| tree
2019-12-18	Alan Gray	Fix conditional on assertion for combining GPU Update...	commit \| commitdiff \| tree
2019-12-17	Berk Hess	Add note for COM removal with position restraints	commit \| commitdiff \| tree
2019-12-17	Artem Zhmurov	Clean-up buffer-ops CUDA kernels	commit \| commitdiff \| tree
2019-12-17	Szilárd Páll	Comment the use of waitCoordinatesCopiedToDevice	commit \| commitdiff \| tree
2019-12-17	Paul Bauer	Set correct dependency for doc build on gmxapi	commit \| commitdiff \| tree
2019-12-17	Paul Bauer	Fix compiler warning about extra ;	commit \| commitdiff \| tree
2019-12-17	Szilárd Páll	Add wallcycle counting to StatePropagatorDataGpu	commit \| commitdiff \| tree
2019-12-12	Paul Bauer	Merge branch 'origin/release-2020' into master	commit \| commitdiff \| tree
2019-12-11	Artem Zhmurov	Enable most of the pulling flavors with GPU update	commit \| commitdiff \| tree
2019-12-10	Artem Zhmurov	Avoid unnecessary reinterpret_cast of coordinates buffer	commit \| commitdiff \| tree
2019-12-10	Artem Zhmurov	Set GPU update to false in case of a rerun	commit \| commitdiff \| tree
2019-11-29	Artem Zhmurov	Make Leap-Frog CUDA kernel selection safer	commit \| commitdiff \| tree
2019-11-28	Artem Zhmurov	Fix pressure coupling with GPU update	commit \| commitdiff \| tree
2019-11-27	Artem Zhmurov	Combine two booleans in md loop	commit \| commitdiff \| tree
2019-11-27	Mark Abraham	Disable GPU PME-PP communication with mdrun -pmefft cpu	commit \| commitdiff \| tree
2019-11-26	Alan Gray	Bug fix for nonlocal D2H coordinate transfer synchronization	commit \| commitdiff \| tree
2019-11-23	Artem Zhmurov	New cool quote	commit \| commitdiff \| tree
2019-11-20	Alan Gray	Move pmePpCommGpu reset outside do_md	commit \| commitdiff \| tree
2019-11-19	Mark Abraham	Updated release notes for CODATA update	commit \| commitdiff \| tree
2019-11-19	Artem Zhmurov	Fix icc-19 warning in nightly matrix	commit \| commitdiff \| tree
2019-11-15	Artem Zhmurov	Removing code duplications in StatePropagatorDataGpu	commit \| commitdiff \| tree
2019-11-13	Paul Bauer	Add build to run clang-format update on Jenkins	commit \| commitdiff \| tree
2019-11-03	Szilárd Páll	Improve SimulationWorkload doxygen	commit \| commitdiff \| tree
2019-10-30	Berk Hess	Fix walls with GPU update	commit \| commitdiff \| tree
2019-10-29	Berk Hess	Disable pressure coupling with GPU update	commit \| commitdiff \| tree
2019-10-28	Szilárd Páll	Extend SimulationWorkload with CPU flags	commit \| commitdiff \| tree
2019-10-21	Szilárd Páll	Override GMX_GPU_DD_COMMS if nonbondeds are off	commit \| commitdiff \| tree
2019-10-18	Artem Zhmurov	Remove excessive H2D and D2H coordinates copies when...	commit \| commitdiff \| tree
2019-10-17	Szilárd Páll	Disable GMX_GPU_PME_PP_COMMS if PME is not offloaded	commit \| commitdiff \| tree
2019-10-16	Szilárd Páll	Fix initialization of field in PME data structure	commit \| commitdiff \| tree
2019-10-16	Artem Zhmurov	Link GPU force producer and consumer tasks	commit \| commitdiff \| tree
2019-10-15	Alan Gray	PME/PP GPU Pimpl Class and GPU->CPU Communication for...	commit \| commitdiff \| tree
2019-10-15	Szilárd Páll	Link GPU coordinate producer and consumer tasks	commit \| commitdiff \| tree
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