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Clean up index handing in make_bondeds_zone
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdtypes
/
2021-11-03
Andrey Alekseenko
Fix random typos
tree
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commitdiff
2021-10-30
Andrey Alekseenko
Silence clang-tidy warnings
tree
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commitdiff
2021-10-29
Berk Hess
Reimplement constant acceleration groups
tree
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commitdiff
2021-10-27
Szilárd Páll
Unify coordinate copy handling across GPU platforms
tree
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commitdiff
2021-10-25
Andrey Alekseenko
Silence Clang's constant-logical-operand warning
tree
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commitdiff
2021-10-22
Andrey Alekseenko
Activate GPU update support in SYCL build
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commitdiff
2021-10-21
Andrey Alekseenko
Balance event consumption for GPU update code path
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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commitdiff
2021-10-06
Alan Gray
Rework GPU halo and state propagator streams and depend...
tree
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commitdiff
2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
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commitdiff
2021-10-05
Sebastian Kehl
Remove SoftcoreType::None.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Add gapsys softcore function.
tree
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commitdiff
2021-09-30
Berk Hess
Pad RVec force buffer in ThreadForceBuffer
tree
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commitdiff
2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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commitdiff
2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
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commitdiff
2021-09-24
Berk Hess
Also use DD partitioning in serial
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commitdiff
2021-09-23
Mark Abraham
Initialize t_inputrec properly
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commitdiff
2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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commitdiff
2021-09-21
Berk Hess
Prepare ThreadedForceBuffer for FE kernel use
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commitdiff
2021-09-16
Artem Zhmurov
Miscellaneous doxygen fixes
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-09
Berk Hess
Extract ThreadForceBuffer from listed forces
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commitdiff
2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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commitdiff
2021-08-30
Berk Hess
Make orires work with DD particle reordering
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commitdiff
2021-08-26
Andrey Alekseenko
Add missing Doxygen for SYCL functions and some others
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commitdiff
2021-08-19
Szilárd Páll
Add separate PME rank SimluationWorkload flags
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-19
Szilárd Páll
Clarify StepWorkload doxygen
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commitdiff
2021-08-18
Szilárd Páll
Add PP decomposition simluationWorkload flags
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commitdiff
2021-08-18
Mark Abraham
Introduce ObservablesReducer
tree
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commitdiff
2021-08-17
Artem Zhmurov
Move the ownership of the xUpdatedOnDevice event to...
tree
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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commitdiff
2021-08-16
Artem Zhmurov
Add common header to GpuEventSynchronizer
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commitdiff
2021-08-15
Artem Zhmurov
Do not allow AtomLocality::All for coordinates and...
tree
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
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commitdiff
2021-08-03
Andrey Alekseenko
Remove StatePropagatorDataGpu::getVelocitiesReadyOnDevi...
tree
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
tree
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commitdiff
2021-06-16
Joe Jordan
Use unique_ptr<ListedForcesGpu> in forcerec
tree
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commitdiff
2021-06-07
Mark Abraham
Add hasPerturbedChargeIn14Interaction to atomInfo bits
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commitdiff
2021-06-04
Pascal Merz
AWH data structures modular checkpointing
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commitdiff
2021-06-04
Mark Abraham
Convert atomInfo to int64_t
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commitdiff
2021-06-04
Szilárd Páll
Move useMts flag from forcerec to simulationWorkload
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commitdiff
2021-06-03
Mark Abraham
Remove preprocessor usage for atomInfo
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commitdiff
2021-06-03
Szilárd Páll
Add domainWorkload flags for CPU local force contributions
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commitdiff
2021-06-03
Pascal Merz
Free energy history modular checkpointing
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commitdiff
2021-05-31
Mark Abraham
Partial renaming of cginfo to atom info
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commitdiff
2021-05-27
Artem Zhmurov
Rename GpuBonded into ListedForcesGpu
tree
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commitdiff
2021-05-26
ejjordan
Remove foreign energy groups from gmx_enerdata_t
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commitdiff
2021-05-26
Joe Jordan
Move t_forcetable and table enums to forcetable header
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commitdiff
2021-05-24
Paul Bauer
Apply clang-tidy-11 fixes to CUDA files
tree
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commitdiff
2021-05-19
ejjordan
Make TrotterSequence enum class
tree
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commitdiff
2021-05-19
Joe Jordan
Clean up some headers in mdlib
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commitdiff
2021-05-18
Joe Jordan
Fix several doxygen errors
tree
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commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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commitdiff
2021-05-11
Szilárd Páll
Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag...
tree
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
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commitdiff
2021-05-10
Szilárd Páll
Move PME-GPU do_force() local bool into stepWorkload
tree
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
tree
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commitdiff
2021-05-05
Berk Hess
Convert t_oriresdata to C++
tree
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commitdiff
2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
tree
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commitdiff
2021-04-26
Joe Jordan
Remove inputrec from initialize_lambdas signature
tree
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commitdiff
2021-04-22
Joe Jordan
Vectors in history_t
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commitdiff
2021-04-19
Artem Zhmurov
Make Compartment, Channel, ChannelHistory and Domaint...
tree
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commitdiff
2021-04-16
Paul Bauer
Fix AWH input reading
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commitdiff
2021-04-14
Paul Bauer
Modernize wallcycle counting
tree
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commitdiff
2021-04-13
Joe Jordan
Use array for term and foreign_term in gmx_enerdata_t
tree
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commitdiff
2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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commitdiff
2021-04-12
Joe Jordan
Expose init_interaction_const and move to correct heade...
tree
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commitdiff
2021-04-12
Joe Jordan
Replace defines with constexpr in ishift
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commitdiff
2021-04-12
ejjordan
Constructor for gmx_ekindata_t
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commitdiff
2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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commitdiff
2021-04-10
ejjordan
Minor forcerec cleanup
tree
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commitdiff
2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
tree
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commitdiff
2021-03-30
Berk Hess
Add coordIndex to t_pull_coord
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commitdiff
2021-03-25
ejjordan
Fix some doxygen errors
tree
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commitdiff
2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitio...
tree
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commitdiff
2021-03-22
Kevin Boyd
Clean up leaks in t_inputrec
tree
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commitdiff
2021-03-21
Artem Zhmurov
Move the atomToInteractionLocality(...) into locality.h
tree
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commitdiff
2021-03-19
Paul Bauer
Remove mdatoms from forceprovider call signature
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commitdiff
2021-03-19
Joe Jordan
Make non bonded energy terms enum class
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commitdiff
2021-03-12
Alan Gray
Move responsibility for GPU force clearing to state...
tree
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commitdiff
2021-03-11
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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commitdiff
2021-03-11
Andrey Alekseenko
Properly check for frozen atoms when disabling GPU...
tree
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commitdiff
2021-03-10
Paul Bauer
Make AWH parameters proper C++
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-03-04
Paul Bauer
Modernize AWH enumerations
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commitdiff
2021-03-02
Paul Bauer
Modernize atom enums
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commitdiff
2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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commitdiff
2021-02-22
Joe Jordan
Hold unique_ptr to gmx_ewald_tab_t in forcerec
tree
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commitdiff
2021-02-22
Joe Jordan
Hold unique_ptr for interaction_const in forcerec
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
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commitdiff
2021-02-20
Joe Jordan
Remove unsed structs from nblist and use vector in...
tree
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commitdiff
2021-02-19
Joe Jordan
Revome unused code from nsgrid
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commitdiff
2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
tree
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commitdiff
2021-02-12
Sebastian Kehl
Fix leaked memory created in make_ljpme_c6grid.
tree
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
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commitdiff
2021-02-11
Joe Jordan
Use unique_ptr for tables
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commitdiff
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