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Avoid allocating SYCL buffer on each call to PME solve
[alexxy/gromacs.git] / src / gromacs / mdtypes /
2021-11-03 Andrey AlekseenkoFix random typos tree | commitdiff
2021-10-30 Andrey AlekseenkoSilence clang-tidy warnings tree | commitdiff
2021-10-29 Berk HessReimplement constant acceleration groups tree | commitdiff
2021-10-27 Szilárd PállUnify coordinate copy handling across GPU platforms tree | commitdiff
2021-10-25 Andrey AlekseenkoSilence Clang's constant-logical-operand warning tree | commitdiff
2021-10-22 Andrey AlekseenkoActivate GPU update support in SYCL build tree | commitdiff
2021-10-21 Andrey AlekseenkoBalance event consumption for GPU update code path tree | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master tree | commitdiff
2021-10-06 Alan GrayRework GPU halo and state propagator streams and depend... tree | commitdiff
2021-10-05 Sebastian KehlUncapitalize sc-gapsys parameters in input. tree | commitdiff
2021-10-05 Sebastian KehlRename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ. tree | commitdiff
2021-10-05 Sebastian KehlRename sc-scale-X-gapsys to sc-gapsys-scale-X. tree | commitdiff
2021-10-05 Sebastian KehlIntroduce explicit parameters for gapsys-sc. tree | commitdiff
2021-10-05 Sebastian KehlRemove SoftcoreType::None. tree | commitdiff
2021-10-05 Sebastian KehlAdd gapsys softcore function. tree | commitdiff
2021-09-30 Berk HessPad RVec force buffer in ThreadForceBuffer tree | commitdiff
2021-09-25 Berk HessReplace DOMAINDECOMP macro by a renamed function tree | commitdiff
2021-09-25 Mark AbrahamImprove ObservablesReducer and its handling tree | commitdiff
2021-09-24 Berk HessAlso use DD partitioning in serial tree | commitdiff
2021-09-23 Mark AbrahamInitialize t_inputrec properly tree | commitdiff
2021-09-23 ejjordanMake CpuPpLongRangeNonbondeds class tree | commitdiff
2021-09-21 Berk HessPrepare ThreadedForceBuffer for FE kernel use tree | commitdiff
2021-09-16 Artem ZhmurovMiscellaneous doxygen fixes tree | commitdiff
2021-09-14 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-09-09 Berk HessExtract ThreadForceBuffer from listed forces tree | commitdiff
2021-09-03 Paul BauerAdd support for transformation pull coordinates tree | commitdiff
2021-08-30 Berk HessMake orires work with DD particle reordering tree | commitdiff
2021-08-26 Andrey AlekseenkoAdd missing Doxygen for SYCL functions and some others tree | commitdiff
2021-08-19 Szilárd PállAdd separate PME rank SimluationWorkload flags tree | commitdiff
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-08-19 Szilárd PállClarify StepWorkload doxygen tree | commitdiff
2021-08-18 Szilárd PállAdd PP decomposition simluationWorkload flags tree | commitdiff
2021-08-18 Mark AbrahamIntroduce ObservablesReducer tree | commitdiff
2021-08-17 Artem ZhmurovMove the ownership of the xUpdatedOnDevice event to... tree | commitdiff
2021-08-17 Andrey AlekseenkoRandom cosmetic fixes tree | commitdiff
2021-08-16 Artem ZhmurovAdd common header to GpuEventSynchronizer tree | commitdiff
2021-08-15 Artem ZhmurovDo not allow AtomLocality::All for coordinates and... tree | commitdiff
2021-08-03 Mark AbrahamUpdate bundled GoogleTest to current HEAD tree | commitdiff
2021-08-03 Andrey AlekseenkoRemove StatePropagatorDataGpu::getVelocitiesReadyOnDevi... tree | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master tree | commitdiff
2021-06-16 Joe JordanUse unique_ptr<ListedForcesGpu> in forcerec tree | commitdiff
2021-06-07 Mark AbrahamAdd hasPerturbedChargeIn14Interaction to atomInfo bits tree | commitdiff
2021-06-04 Pascal MerzAWH data structures modular checkpointing tree | commitdiff
2021-06-04 Mark AbrahamConvert atomInfo to int64_t tree | commitdiff
2021-06-04 Szilárd PállMove useMts flag from forcerec to simulationWorkload tree | commitdiff
2021-06-03 Mark AbrahamRemove preprocessor usage for atomInfo tree | commitdiff
2021-06-03 Szilárd PállAdd domainWorkload flags for CPU local force contributions tree | commitdiff
2021-06-03 Pascal MerzFree energy history modular checkpointing tree | commitdiff
2021-05-31 Mark AbrahamPartial renaming of cginfo to atom info tree | commitdiff
2021-05-27 Artem ZhmurovRename GpuBonded into ListedForcesGpu tree | commitdiff
2021-05-26 ejjordanRemove foreign energy groups from gmx_enerdata_t tree | commitdiff
2021-05-26 Joe JordanMove t_forcetable and table enums to forcetable header tree | commitdiff
2021-05-24 Paul BauerApply clang-tidy-11 fixes to CUDA files tree | commitdiff
2021-05-19 ejjordanMake TrotterSequence enum class tree | commitdiff
2021-05-19 Joe JordanClean up some headers in mdlib tree | commitdiff
2021-05-18 Joe JordanFix several doxygen errors tree | commitdiff
2021-05-15 Paul BauerUse InheritParentConfig: true in clang-tidy files tree | commitdiff
2021-05-11 Szilárd PállRemove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag... tree | commitdiff
2021-05-11 Mark AbrahamApply clang-format-11 tree | commitdiff
2021-05-10 Szilárd PállMove PME-GPU do_force() local bool into stepWorkload tree | commitdiff
2021-05-07 Paul BauerMerge branch release-2021 into merge-2021-into-master tree | commitdiff
2021-05-05 Berk HessConvert t_oriresdata to C++ tree | commitdiff
2021-05-05 Paul BauerApply misc clang-tidy-11 fixes tree | commitdiff
2021-04-26 Joe JordanRemove inputrec from initialize_lambdas signature tree | commitdiff
2021-04-22 Joe JordanVectors in history_t tree | commitdiff
2021-04-19 Artem ZhmurovMake Compartment, Channel, ChannelHistory and Domaint... tree | commitdiff
2021-04-16 Paul BauerFix AWH input reading tree | commitdiff
2021-04-14 Paul BauerModernize wallcycle counting tree | commitdiff
2021-04-13 Joe JordanUse array for term and foreign_term in gmx_enerdata_t tree | commitdiff
2021-04-12 Mark AbrahamImprove docs and naming for MdModulesNotifiers tree | commitdiff
2021-04-12 Joe JordanExpose init_interaction_const and move to correct heade... tree | commitdiff
2021-04-12 Joe JordanReplace defines with constexpr in ishift tree | commitdiff
2021-04-12 ejjordanConstructor for gmx_ekindata_t tree | commitdiff
2021-04-11 Joe JordanPass ref_t to initialize_lambdas tree | commitdiff
2021-04-10 ejjordanMinor forcerec cleanup tree | commitdiff
2021-03-30 kanduriTurn t_forcerec.shift_vec into an std::vector of gmx... tree | commitdiff
2021-03-30 Berk HessAdd coordIndex to t_pull_coord tree | commitdiff
2021-03-25 ejjordanFix some doxygen errors tree | commitdiff
2021-03-23 ejjordanForward declare ArrayRef more and inlcude basedefinitio... tree | commitdiff
2021-03-22 Kevin BoydClean up leaks in t_inputrec tree | commitdiff
2021-03-21 Artem ZhmurovMove the atomToInteractionLocality(...) into locality.h tree | commitdiff
2021-03-19 Paul BauerRemove mdatoms from forceprovider call signature tree | commitdiff
2021-03-19 Joe JordanMake non bonded energy terms enum class tree | commitdiff
2021-03-12 Alan GrayMove responsibility for GPU force clearing to state... tree | commitdiff
2021-03-11 Andrey AlekseenkoDisable GPU update in the presence of frozen atoms tree | commitdiff
2021-03-11 Andrey AlekseenkoProperly check for frozen atoms when disabling GPU... tree | commitdiff
2021-03-10 Paul BauerMake AWH parameters proper C++ tree | commitdiff
2021-03-05 Paul BauerMerge branch release-2020 into merge-2020-into-2021 tree | commitdiff
2021-03-04 Paul BauerModernize AWH enumerations tree | commitdiff
2021-03-02 Paul BauerModernize atom enums tree | commitdiff
2021-02-24 Paul BauerRework state checkpoint enum handling tree | commitdiff
2021-02-22 Joe JordanHold unique_ptr to gmx_ewald_tab_t in forcerec tree | commitdiff
2021-02-22 Joe JordanHold unique_ptr for interaction_const in forcerec tree | commitdiff
2021-02-22 Paul BauerRefactor md_enums tree | commitdiff
2021-02-20 Joe JordanRemove unsed structs from nblist and use vector in... tree | commitdiff
2021-02-19 Joe JordanRevome unused code from nsgrid tree | commitdiff
2021-02-19 Joe JordanRename and add doxygen to reaction field params in... tree | commitdiff
2021-02-12 Sebastian KehlFix leaked memory created in make_ljpme_c6grid. tree | commitdiff
2021-02-12 Mark AbrahamMerge branch release-2021 into master tree | commitdiff
2021-02-11 Joe JordanUse unique_ptr for tables tree | commitdiff
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