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alexxy/gromacs.git
2019-10-28
Artem Zhmurov
Add haveCpuLocalForces flag to DomainLifetimeWorkload
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2019-10-28
Szilárd Páll
Extend SimulationWorkload with CPU flags
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2019-10-28
Artem Zhmurov
Allow using update flag
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2019-10-28
M. Eric Irrgang
Update bundled pybind.
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2019-10-27
M. Eric Irrgang
Fix CMake message typo.
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2019-10-27
Pascal Merz
Enable forced rotation for modular simulator
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2019-10-25
M. Eric Irrgang
Improve gmxapi mdrun test.
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2019-10-24
Berk Hess
Add bool useDomainDecomposition in mdrunner
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2019-10-24
Berk Hess
Add gmx_mtop_interaction_count()
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2019-10-24
Berk Hess
Fix initializers in locality.h
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2019-10-23
Berk Hess
Move locality.h from nbnxm to mdtypes
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2019-10-23
Berk Hess
Use gmx::Range in Nbnxm gridding functions
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2019-10-23
M. Eric Irrgang
Suppress some output when sample_restraint is built...
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2019-10-23
ejjordan
Make t_nextnb an implementation detail
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2019-10-23
Artem Zhmurov
Slight improvements to decideWhetherToUseGpuForUpdate...
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2019-10-23
Berk Hess
Expand documentation for nbnxn_put_on_grid()
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2019-10-23
Pascal Merz
Correct for skewed box before domain decomposition...
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2019-10-23
Alan Gray
Enable GPU Peer Access in GPU Utilities
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2019-10-23
Pascal Merz
Fix log writing (modular simulator)
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2019-10-23
Pascal Merz
Adapt enum to style convention (modular simulator)
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2019-10-23
Pascal Merz
Small improvement to EnergyElement (modular simulator)
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2019-10-22
Artem Zhmurov
Remove unnecessary CUDA stream synchronization calls
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2019-10-22
Pascal Merz
Fix stop condition handling (modular simulator)
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2019-10-22
Pascal Merz
Fix signal propagation (modular simulator)
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2019-10-22
ejjordan
Remove unused functions from gmxpreprocess
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2019-10-22
Artem Zhmurov
Rename havePositionRestraints(...) to haveRestraints...
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2019-10-22
Berk Hess
Require -ei for essential dynamics
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2019-10-22
Christian Blau
Fix nst in density-fitting module
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2019-10-22
Pascal Merz
Fix DomDec step (modular simulator)
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2019-10-22
Pascal Merz
Fix PmeLoadBalanceHelper initialization (modular simulator)
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2019-10-22
ejjordan
Remove unused function generate_excls and make clean_ex...
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2019-10-21
Szilárd Páll
Remove unsupported configs from the gpuupdate matrix
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2019-10-21
Szilárd Páll
Override GMX_GPU_DD_COMMS if nonbondeds are off
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2019-10-21
Artem Zhmurov
Update the copyright message
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2019-10-21
Artem Zhmurov
Add environment variable that changes the meaning of...
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2019-10-21
Alan Gray
GPU Coordinate PME/PP Communications
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2019-10-21
M. Eric Irrgang
Add trajectory output to mdrun operation.
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2019-10-18
Alan Gray
GPU Receive for PME/PP GPU Force Communications
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2019-10-18
Szilárd Páll
Add strict assertions on x synchronizer in PME
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2019-10-18
Christian Blau
Manual entry and .mdp option for adaptive force scaling
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2019-10-18
Szilárd Páll
Fix genion clang-8 warning
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2019-10-18
Christian Blau
genion: prohibit ion placement close to non-solvent
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2019-10-18
Paul Bauer
Use clang-tidy-8
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H coordinates copies when...
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2019-10-18
Berk Hess
Update grompp cutoff-scheme warnings
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2019-10-18
Christian Blau
Basic refactoring genion and adding test
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H copies of velocities when...
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2019-10-18
Christian Blau
Adaptive force scaling for densityfitting
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2019-10-17
Szilárd Páll
Fix clang-tidy warnings in gpuhaloexchange_impl.cuh
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2019-10-17
Szilárd Páll
Eliminate spurious GPU->CPU copy
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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
Christian Blau
Exponential moving average
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2019-10-16
Szilárd Páll
Fix initialization of field in PME data structure
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2019-10-16
M. Eric Irrgang
Minor tidying to mdrun.py
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2019-10-16
M. Eric Irrgang
Minor clean-up to gmxapi package.
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2019-10-16
Artem Zhmurov
Link GPU force producer and consumer tasks
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2019-10-16
M. Eric Irrgang
Update gmxapi.version module.
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2019-10-16
Szilárd Páll
Make the wait on nonbonded GPU results conditional
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2019-10-15
Szilárd Páll
Trigger synchronizer when local forces are ready
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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
Artem Zhmurov
Fix the single-GPU update-constraints
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2019-10-15
M. Eric Irrgang
Fix logic error in StaticSourceManager intialization.
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2019-10-15
Szilárd Páll
Link GPU coordinate producer and consumer tasks
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2019-10-15
M. Eric Irrgang
Add note about libpython requirement to gmxapi install...
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2019-10-15
M. Eric Irrgang
Add generic check for gmxapi support library to Python...
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2019-10-15
Berk Hess
Const correctness for genhydro
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2019-10-15
Paul Bauer
Fix bug in preprocessing
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2019-10-14
Artem Zhmurov
Add separate constructor to StatePropagatorDataGpu...
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2019-10-14
M. Eric Irrgang
Fix logic error in gmxapi.version.api_is_at_least().
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2019-10-13
Mark Abraham
Ensure environment variable use does not give warnings
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2019-10-13
Szilárd Páll
Enable StatePropagatorGpuData for force transfers
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2019-10-13
M. Eric Irrgang
Update sample_restraint documentation entry points.
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2019-10-13
Szilárd Páll
Move buffer ops / PME F reduction flags into StepWorkload
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2019-10-13
M. Eric Irrgang
Test float and int gmxapi parameter updates.
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2019-10-13
M. Eric Irrgang
Usability updates for gmxapi/docs Docker image.
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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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2019-10-12
M. Eric Irrgang
Improve parameter typing for gmxapi simulation paramete...
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2019-10-12
Berk Hess
Add class FixedCapacityVector
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2019-10-12
Artem Zhmurov
Centralize management of coordinates ready on GPU event
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2019-10-11
Artem Zhmurov
Wrong locality was used when ignoring the PME force...
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2019-10-11
Paul Bauer
Add helper to reuse generated TPR files in testing
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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
Fix conditions for building StatePropagatorDataGpu
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2019-10-10
Szilárd Páll
Construct a struct with development feature flags
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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 StatePr...
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2019-10-09
Szilárd Páll
Add GPU event to mark that coordinate update is done
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2019-10-08
Berk Hess
Make nbnxm a proper module
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2019-10-08
Berk Hess
Simplify ewald_LRcorrection() call signature
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2019-10-08
M. Eric Irrgang
Update handling of CMake policy 68..
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2019-10-08
Artem Zhmurov
Fix for the recent nightly failure
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2019-10-08
Prashanth Kanduri
Fused two if branches with the same conditional
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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
M. Eric Irrgang
Update rpath comments in src/api/cpp
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