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2019-10-13	Szilárd Páll	Move buffer ops / PME F reduction flags into StepWorkload	commit \| commitdiff \| tree
2019-10-12	Artem Zhmurov	Centralize management of forces ready on GPU event	commit \| commitdiff \| tree
2019-10-12	Artem Zhmurov	Change copy mode to Async in PME only rank	commit \| commitdiff \| tree
2019-10-11	Artem Zhmurov	Wrong locality was used when ignoring the PME force...	commit \| commitdiff \| tree
2019-10-10	Szilárd Páll	Migrate code to using SimulationWorkload flags	commit \| commitdiff \| tree
2019-10-10	Szilárd Páll	Remove incorrect GPU task dependency	commit \| commitdiff \| tree
2019-10-10	Szilárd Páll	Pass list of EventSynchronizers to GPU reduction	commit \| commitdiff \| tree
2019-10-10	Paul Bauer	Basic population of simulation workload	commit \| commitdiff \| tree
2019-10-10	Artem Zhmurov	Add management for velocities and forces copy events...	commit \| commitdiff \| tree
2019-10-10	Szilárd Páll	Add management for coordinates copy events into StatePropaga...	commit \| commitdiff \| tree
2019-10-07	Artem Zhmurov	Pass the GPU streams to StatePropagatorDataGpu constructor	commit \| commitdiff \| tree
2019-10-07	Mark Abraham	Extend GPU traits class	commit \| commitdiff \| tree
2019-10-07	Artem Zhmurov	Clean up the comments sections in Update-Constrain	commit \| commitdiff \| tree
2019-10-07	Artem Zhmurov	Fix a bug in GPU halo exchange initialization	commit \| commitdiff \| tree
2019-10-03	Berk Hess	Use gmx::Range for iZones in pair search	commit \| commitdiff \| tree
2019-10-02	Carsten Kutzner	Update the www link to the Doxygen documentation in...	commit \| commitdiff \| tree
2019-09-30	Szilárd Páll	Move PME GPU program building later	commit \| commitdiff \| tree
2019-09-27	Artem Zhmurov	Slight improvements to GPU update/constraints initialization	commit \| commitdiff \| tree
2019-09-27	Szilárd Páll	Switch GPU update off by default	commit \| commitdiff \| tree
2019-09-27	Artem Zhmurov	Introduce stream management to GPU Update-Constraints	commit \| commitdiff \| tree
2019-09-27	Berk Hess	Extract gmx::Range	commit \| commitdiff \| tree
2019-09-27	Mark Abraham	Stop checking CUDA version reported by nvcc	commit \| commitdiff \| tree
2019-09-22	Artem Zhmurov	Disable GPU update/constraints when neither PME nor...	commit \| commitdiff \| tree
2019-09-11	Mark Abraham	Make gmx_multisim_t a C++ object	commit \| commitdiff \| tree
2019-09-10	Mark Abraham	Avoid warning in no-mpi build	commit \| commitdiff \| tree
2019-09-10	Artem Zhmurov	Making DeviceBuffer availible in non-GPU builds	commit \| commitdiff \| tree
2019-09-10	Paul Bauer	Add indication on how to enable ImageMagick convert	commit \| commitdiff \| tree
2019-09-09	Szilárd Páll	Assert the types of OpenCL kernels arguments	commit \| commitdiff \| tree
2019-08-25	Artem Zhmurov	Make use of recent changes to prepareKernelArguments...	commit \| commitdiff \| tree
2019-08-25	Artem Zhmurov	Misceleneous improvements to the Leap Frog tests	commit \| commitdiff \| tree
2019-08-20	Mark Abraham	Apply clang-tidy-8 readability-uppercase-literal-suffix	commit \| commitdiff \| tree
2019-08-20	Mark Abraham	Use potential-shift as default modifier	commit \| commitdiff \| tree
2019-08-09	Berk Hess	Move bonded function table into bonded.cpp	commit \| commitdiff \| tree
2019-08-08	Mark Abraham	Initialize gmx_ekindata_t and t_vcm properly	commit \| commitdiff \| tree
2019-08-06	Artem Zhmurov	Fix for cmake lists in mdlib tests	commit \| commitdiff \| tree
2019-07-31	Artem Zhmurov	Change the file structure in constraints tests	commit \| commitdiff \| tree
2019-07-31	Szilárd Páll	Store wcycle pointer in nonbonded_verlet_t	commit \| commitdiff \| tree
2019-07-26	Artem Zhmurov	Remove PImpl scaffolding from CUDA version of SETTLE	commit \| commitdiff \| tree
2019-07-05	Kevin Boyd	Change error message when attempting to offload to...	commit \| commitdiff \| tree
2019-07-05	Artem Zhmurov	Remove PImpl scaffolding from CUDA version of LINCS	commit \| commitdiff \| tree
2019-07-04	Artem Zhmurov	Use reallocateDeviceBuffer(...) in CUDA version of...	commit \| commitdiff \| tree
2019-07-03	Artem Zhmurov	Early exit for CUDA versions of SETTLE and LINCS	commit \| commitdiff \| tree
2019-07-03	Artem Zhmurov	Memory management fixes in CUDA version of LINCS	commit \| commitdiff \| tree
2019-06-28	Szilárd Páll	Separate CPU NB kernel and buffer clearing subcounters	commit \| commitdiff \| tree
2019-06-28	Magnus Lundborg	Fused GPU bonded kernels	commit \| commitdiff \| tree
2019-06-18	Artem Zhmurov	Combine CUDA Leap-Frog, LINCS and SETTLE. I.	commit \| commitdiff \| tree
2019-05-24	Artem Zhmurov	Clarify which of the main energy terms are printed.	commit \| commitdiff \| tree
2019-05-13	Paul Bauer	Fix math formatting in reference manual	commit \| commitdiff \| tree
2019-05-12	Artem Zhmurov	CUDA version of Leap-Frog integrator with basic tests	commit \| commitdiff \| tree
2019-05-06	Mark Abraham	Improve how mdrun -noappend names output files	commit \| commitdiff \| tree
2019-05-02	Artem Zhmurov	Use test with parameters for EnergyOutput	commit \| commitdiff \| tree
2019-04-30	Artem Zhmurov	CUDA version of SETTLE algorithm with basic tests	commit \| commitdiff \| tree
2019-04-29	Artem Zhmurov	Fix for the CUDA version of LINCS	commit \| commitdiff \| tree
2019-04-28	Artem Zhmurov	CUDA version of LINCS constraints.	commit \| commitdiff \| tree
2019-04-04	Carsten Kutzner	Early exit from mdrun if group scheme is detected in...	commit \| commitdiff \| tree
2019-04-04	Artem Zhmurov	Remove isPressureCouplingStep(...)	commit \| commitdiff \| tree
2019-04-04	Artem Zhmurov	Remove isTemperatureCouplingStep(...)	commit \| commitdiff \| tree
2019-03-13	Artem Zhmurov	Basic routines to handle periodic boundary.	commit \| commitdiff \| tree
2019-02-19	Artem Zhmurov	PBC setup for GPU is moved into pbcutils.	commit \| commitdiff \| tree
2019-02-13	Artem Zhmurov	Ignore Visual Studio Code metadata.	commit \| commitdiff \| tree

The ultimate molecular dynamics simulation package

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