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Fix gpuudpate and gpucomm matrix docs
2020-02-15
Szilárd Páll
Fix gpuudpate and gpucomm matrix docs
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2020-01-24
Szilárd Páll
Fix deadlock in PP-PME balancing startup delay
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2020-01-22
Berk Hess
Clarify COMM/posres grompp note
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2019-12-30
Mark Abraham
Remove use of tuple in LINCS code for GPU implementation
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2019-12-20
Paul Bauer
Fix wrong header in release notes
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2019-12-18
Alan Gray
Fix conditional on assertion for combining GPU Update...
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2019-12-17
Berk Hess
Add note for COM removal with position restraints
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2019-12-17
Artem Zhmurov
Clean-up buffer-ops CUDA kernels
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2019-12-17
Szilárd Páll
Comment the use of waitCoordinatesCopiedToDevice
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2019-12-17
Paul Bauer
Set correct dependency for doc build on gmxapi
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2019-12-17
Paul Bauer
Fix compiler warning about extra ;
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2019-12-17
Szilárd Páll
Add wallcycle counting to StatePropagatorDataGpu
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2019-12-11
Artem Zhmurov
Enable most of the pulling flavors with GPU update
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2019-12-10
Artem Zhmurov
Set GPU update to false in case of a rerun
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2019-11-29
Artem Zhmurov
Make Leap-Frog CUDA kernel selection safer
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2019-11-28
Artem Zhmurov
Fix pressure coupling with GPU update
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2019-11-27
Artem Zhmurov
Combine two booleans in md loop
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2019-11-27
Mark Abraham
Disable GPU PME-PP communication with mdrun -pmefft cpu
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2019-11-26
Alan Gray
Bug fix for nonlocal D2H coordinate transfer synchronization
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2019-11-23
Artem Zhmurov
New cool quote
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2019-11-20
Alan Gray
Move pmePpCommGpu reset outside do_md
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2019-11-19
Mark Abraham
Updated release notes for CODATA update
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2019-11-19
Artem Zhmurov
Fix icc-19 warning in nightly matrix
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2019-11-13
Paul Bauer
Add build to run clang-format update on Jenkins
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2019-11-03
Szilárd Páll
Improve SimulationWorkload doxygen
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2019-10-30
Berk Hess
Fix walls with GPU update
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2019-10-29
Berk Hess
Disable pressure coupling with GPU update
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2019-10-28
Szilárd Páll
Extend SimulationWorkload with CPU flags
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2019-10-21
Szilárd Páll
Override GMX_GPU_DD_COMMS if nonbondeds are off
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H coordinates copies when...
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2019-10-17
Szilárd Páll
Disable GMX_GPU_PME_PP_COMMS if PME is not offloaded
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2019-10-16
Szilárd Páll
Fix initialization of field in PME data structure
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2019-10-16
Artem Zhmurov
Link GPU force producer and consumer tasks
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2019-10-15
Alan Gray
PME/PP GPU Pimpl Class and GPU->CPU Communication for...
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2019-10-15
Szilárd Páll
Link GPU coordinate producer and consumer tasks
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2019-10-14
Artem Zhmurov
Add separate constructor to StatePropagatorDataGpu...
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2019-10-13
Szilárd Páll
Enable StatePropagatorGpuData for force transfers
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2019-10-13
Szilárd Páll
Move buffer ops / PME F reduction flags into StepWorkload
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2019-10-12
Artem Zhmurov
Centralize management of forces ready on GPU event
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2019-10-12
Artem Zhmurov
Change copy mode to Async in PME only rank
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2019-10-11
Artem Zhmurov
Wrong locality was used when ignoring the PME force...
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2019-10-10
Szilárd Páll
Migrate code to using SimulationWorkload flags
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2019-10-10
Szilárd Páll
Remove incorrect GPU task dependency
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2019-10-10
Szilárd Páll
Pass list of EventSynchronizers to GPU reduction
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2019-10-10
Paul Bauer
Basic population of simulation workload
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2019-10-10
Artem Zhmurov
Add management for velocities and forces copy events...
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2019-10-10
Szilárd Páll
Add management for coordinates copy events into StatePropaga...
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2019-10-07
Artem Zhmurov
Pass the GPU streams to StatePropagatorDataGpu constructor
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2019-10-07
Mark Abraham
Extend GPU traits class
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2019-10-07
Artem Zhmurov
Clean up the comments sections in Update-Constrain
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2019-10-07
Artem Zhmurov
Fix a bug in GPU halo exchange initialization
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2019-10-03
Berk Hess
Use gmx::Range for iZones in pair search
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2019-10-02
Carsten Kutzner
Update the www link to the Doxygen documentation in...
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2019-09-30
Szilárd Páll
Move PME GPU program building later
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2019-09-27
Artem Zhmurov
Slight improvements to GPU update/constraints initialization
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2019-09-27
Szilárd Páll
Switch GPU update off by default
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2019-09-27
Artem Zhmurov
Introduce stream management to GPU Update-Constraints
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2019-09-27
Berk Hess
Extract gmx::Range
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2019-09-27
Mark Abraham
Stop checking CUDA version reported by nvcc
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2019-09-22
Artem Zhmurov
Disable GPU update/constraints when neither PME nor...
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2019-09-11
Mark Abraham
Make gmx_multisim_t a C++ object
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2019-09-10
Mark Abraham
Avoid warning in no-mpi build
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2019-09-10
Artem Zhmurov
Making DeviceBuffer availible in non-GPU builds
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2019-09-10
Paul Bauer
Add indication on how to enable ImageMagick convert
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2019-09-09
Szilárd Páll
Assert the types of OpenCL kernels arguments
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2019-08-25
Artem Zhmurov
Make use of recent changes to prepareKernelArguments...
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2019-08-25
Artem Zhmurov
Misceleneous improvements to the Leap Frog tests
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2019-08-20
Mark Abraham
Apply clang-tidy-8 readability-uppercase-literal-suffix
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2019-08-20
Mark Abraham
Use potential-shift as default modifier
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2019-08-09
Berk Hess
Move bonded function table into bonded.cpp
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2019-08-08
Mark Abraham
Initialize gmx_ekindata_t and t_vcm properly
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2019-08-06
Artem Zhmurov
Fix for cmake lists in mdlib tests
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2019-07-31
Artem Zhmurov
Change the file structure in constraints tests
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2019-07-31
Szilárd Páll
Store wcycle pointer in nonbonded_verlet_t
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2019-07-26
Artem Zhmurov
Remove PImpl scaffolding from CUDA version of SETTLE
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2019-07-05
Kevin Boyd
Change error message when attempting to offload to...
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2019-07-05
Artem Zhmurov
Remove PImpl scaffolding from CUDA version of LINCS
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2019-07-04
Artem Zhmurov
Use reallocateDeviceBuffer(...) in CUDA version of...
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2019-07-03
Artem Zhmurov
Early exit for CUDA versions of SETTLE and LINCS
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2019-07-03
Artem Zhmurov
Memory management fixes in CUDA version of LINCS
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2019-06-28
Szilárd Páll
Separate CPU NB kernel and buffer clearing subcounters
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2019-06-28
Magnus Lundborg
Fused GPU bonded kernels
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2019-06-18
Artem Zhmurov
Combine CUDA Leap-Frog, LINCS and SETTLE. I.
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2019-05-24
Artem Zhmurov
Clarify which of the main energy terms are printed.
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2019-05-13
Paul Bauer
Fix math formatting in reference manual
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2019-05-12
Artem Zhmurov
CUDA version of Leap-Frog integrator with basic tests
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2019-05-06
Mark Abraham
Improve how mdrun -noappend names output files
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2019-05-02
Artem Zhmurov
Use test with parameters for EnergyOutput
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2019-04-30
Artem Zhmurov
CUDA version of SETTLE algorithm with basic tests
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2019-04-29
Artem Zhmurov
Fix for the CUDA version of LINCS
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2019-04-28
Artem Zhmurov
CUDA version of LINCS constraints.
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2019-04-04
Carsten Kutzner
Early exit from mdrun if group scheme is detected in...
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2019-04-04
Artem Zhmurov
Remove isPressureCouplingStep(...)
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2019-04-04
Artem Zhmurov
Remove isTemperatureCouplingStep(...)
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2019-03-13
Artem Zhmurov
Basic routines to handle periodic boundary.
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2019-02-19
Artem Zhmurov
PBC setup for GPU is moved into pbcutils.
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2019-02-13
Artem Zhmurov
Ignore Visual Studio Code metadata.
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