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Add TNG to trjconv doc and more details about TNG selections.
[alexxy/gromacs.git] / src / gromacs / mdrun /
2021-10-29 Berk HessReimplement constant acceleration groups 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
2021-10-21 Berk HessAdd lambda state to dhdl.xvg with AWH fep tree | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master tree | commitdiff
2021-10-18 Andrey AlekseenkoDisable PME Mixed mode with FEP tree | commitdiff
2021-10-13 Berk HessMade gromacs work again without MPI tree | commitdiff
2021-10-11 Alan GrayBug fix for irregular replex steps with GPU update tree | commitdiff
2021-10-06 Pascal MerzImplement pull for modular simulator tree | commitdiff
2021-10-06 Alan GrayRework GPU halo and state propagator streams and depend... tree | commitdiff
2021-09-29 Dmitry MorozovActivate QMMM MDModule tree | commitdiff
2021-09-27 Mark AbrahamUse ObservablesReducer for LINCS RMSD computation 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
2021-09-24 Artem ZhmurovFix clang-tidy warnings in pme and sim_utils tree | commitdiff
2021-09-23 Szilárd PállFix incorrect event dependency of GPU update tree | commitdiff
2021-09-23 Mark AbrahamUse ObservablesReducer for check of DD bonded interacti... tree | commitdiff
2021-09-23 ejjordanMake CpuPpLongRangeNonbondeds class tree | commitdiff
2021-09-16 Mark AbrahamEliminate GMX_MIMIC symbol from source code tree | commitdiff
2021-09-14 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-09-10 Berk HessCompute correct dV/dl when nstcalcenergy % nstdhdl... tree | commitdiff
2021-09-07 Mark AbrahamIntroduce plumbing for ObservablesReducer tree | commitdiff
2021-08-30 Berk HessMake orires work with DD particle reordering tree | commitdiff
2021-08-27 Gaurav GargDisable DLB if GPU direct communication Halo exchange... tree | commitdiff
2021-08-19 Szilárd PállUse workload flags more in do_md() 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 Mark AbrahamRestrict scope of step and step_rel tree | commitdiff
2021-08-18 Szilárd PállAdd PP decomposition simluationWorkload flags tree | commitdiff
2021-08-18 Mark AbrahamEnsure restart with update groups always works 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
2021-08-03 Andrey AlekseenkoRemove StatePropagatorDataGpu::getVelocitiesReadyOnDevi... tree | commitdiff
2021-08-02 Mark AbrahamFix style violations tree | commitdiff
2021-08-01 Alan GrayRemove MPI comm from GPU PME-PP force transfer initiation tree | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master tree | commitdiff
2021-06-17 Mark AbrahamRework -Weverything tree | commitdiff
2021-06-16 Joe JordanUse unique_ptr<ListedForcesGpu> in forcerec tree | commitdiff
2021-06-08 Pascal MerzUnify FEP period setting tree | commitdiff
2021-06-07 Mark AbrahamMake LocalTopologyChecker class and hide implementation... 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
2021-06-02 Dmitry MorozovAdd notifications for MDModules that will be used in... tree | commitdiff
2021-05-31 Mark AbrahamFinish breaking up domdec_topology.cpp tree | commitdiff
2021-05-31 Mark AbrahamPartial renaming of cginfo to atom info tree | commitdiff
2021-05-27 Mark AbrahamMove reverse topology code to its own translation unit tree | commitdiff
2021-05-27 Artem ZhmurovRename GpuBonded into ListedForcesGpu tree | commitdiff
2021-05-27 Mark AbrahamMove the code of what will later implement LocalTopolog... tree | commitdiff
2021-05-26 Dmitry MorozovMoved PME-only ranks check to domain decomposition... tree | commitdiff
2021-05-24 Mark AbrahamRemove GMX_CONSTRVIR tree | commitdiff
2021-05-20 Alan GrayRemove GPU update restriction for replica exchange tree | commitdiff
2021-05-19 Artem ZhmurovFix clang-format tree | commitdiff
2021-05-19 ejjordanMake TrotterSequence enum class tree | commitdiff
2021-05-13 Mark AbrahamDecouple update group handling from domain decompositio... tree | commitdiff
2021-05-11 Szilárd PállRemove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag... tree | commitdiff
2021-05-11 Artem ZhmurovFix clang-format tree | commitdiff
2021-05-11 Szilárd PállEliminate duplicate CPU->GPU copy of x tree | commitdiff
2021-05-11 Mark AbrahamApply clang-format-11 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 BauerFix include order tree | commitdiff
2021-05-05 Paul BauerApply misc clang-tidy-11 fixes tree | commitdiff
2021-05-05 Mark AbrahamRestore pull output to rerun tree | commitdiff
2021-05-05 Mark AbrahamBreak up dd_init_bondeds tree | commitdiff
2021-05-05 Joe JordanRemove mdatoms from coupling code and use more ArrayRef tree | commitdiff
2021-05-04 Mark AbrahamDecouple update-group aspects of vsites and constraints tree | commitdiff
2021-05-03 ejjordanRemove mdatoms from expanded tree | commitdiff
2021-05-03 Mark AbrahamReplace bool with enum class in DomdecOptions tree | commitdiff
2021-05-03 Joe JordanArrayRef in pme tree | commitdiff
2021-04-30 Christoph Junghansfix build on F34 tree | commitdiff
2021-04-27 Joe JordanApply clang-tidy11 to mdrun tree | commitdiff
2021-04-27 ejjordanIncrease const correctness of t_mdatoms use in md.cpp tree | commitdiff
2021-04-26 Joe JordanRemove inputrec from initialize_lambdas signature tree | commitdiff
2021-04-21 ejjordanFinish removing t_mdatoms from update module tree | commitdiff
2021-04-21 Joe JordanMostly remove t_mdatoms from update signatures tree | commitdiff
2021-04-21 Joe JordanRename some enum names in ModuleMultiThread tree | commitdiff
2021-04-20 Joe JordanUse enum class for gmx_omp_nthreads tree | commitdiff
2021-04-17 Mark AbrahamRename files to follow style tree | commitdiff
2021-04-16 Gaurav GargRemove thread-MPI limitation for GPU direct PME-PP... tree | commitdiff
2021-04-14 Paul BauerModernize wallcycle counting tree | commitdiff
2021-04-14 Andrey AlekseenkoFix misc-misplaced-const clang-tidy warning tree | commitdiff
2021-04-13 Berk HessImplement dynamic pair search for EM tree | commitdiff
2021-04-13 Gaurav GargRemove thread-MPI limitation for GPU PP Halo exchange tree | commitdiff
2021-04-12 Joe JordanPass cFREEZE and cTC to update after DD partitioning tree | commitdiff
2021-04-12 Mark AbrahamImprove docs and naming for MdModulesNotifiers 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
2021-03-31 Joe JordanArrayRefs and const refs in global_stat tree | commitdiff
2021-03-30 Mark AbrahamMove responsibility for checking bondeds in reverse... tree | commitdiff
2021-03-25 Berk HessLocalize variables in do_lbfgs() tree | commitdiff
2021-03-25 Joe JordanUse ArrayRef in special forces tree | commitdiff
2021-03-25 Joe JordanUse ArrayRef in signatures of constraints and some... tree | commitdiff
2021-03-23 Joe JordanModernize t_nrnb tree | commitdiff
2021-03-23 ejjordanMore const ref in shellfc tree | commitdiff
2021-03-22 Szilárd PállRemove a misplaced update cycle closing tree | commitdiff
2021-03-19 Paul BauerBulk change to const ref for mtop tree | commitdiff
2021-03-19 Joe JordanMake non bonded energy terms enum class tree | commitdiff
2021-03-19 ejjordanUse const refs in atoms2md signature tree | commitdiff
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