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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git] / src / gromacs / mdrun / md.cpp
2021-11-05 Szilárd PállSplit simulationWork.useGpuBufferOps into separate... commit | commitdiff
2021-10-29 Berk HessReimplement constant acceleration groups commit | commitdiff
2021-10-21 Andrey AlekseenkoBalance event consumption for GPU update code path commit | commitdiff
2021-10-21 Berk HessAdd lambda state to dhdl.xvg with AWH fep commit | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master commit | commitdiff
2021-10-11 Alan GrayBug fix for irregular replex steps with GPU update commit | commitdiff
2021-10-06 Pascal MerzImplement pull for modular simulator commit | commitdiff
2021-10-06 Alan GrayRework GPU halo and state propagator streams and depend... commit | commitdiff
2021-09-27 Mark AbrahamUse ObservablesReducer for LINCS RMSD computation commit | commitdiff
2021-09-25 Berk HessReplace DOMAINDECOMP macro by a renamed function commit | commitdiff
2021-09-25 Mark AbrahamImprove ObservablesReducer and its handling commit | commitdiff
2021-09-24 Artem ZhmurovFix clang-tidy warnings in pme and sim_utils commit | commitdiff
2021-09-23 Szilárd PállFix incorrect event dependency of GPU update commit | commitdiff
2021-09-23 Mark AbrahamUse ObservablesReducer for check of DD bonded interacti... commit | commitdiff
2021-09-23 ejjordanMake CpuPpLongRangeNonbondeds class commit | commitdiff
2021-09-14 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... commit | commitdiff
2021-09-10 Berk HessCompute correct dV/dl when nstcalcenergy % nstdhdl... commit | commitdiff
2021-09-07 Mark AbrahamIntroduce plumbing for ObservablesReducer commit | commitdiff
2021-08-30 Berk HessMake orires work with DD particle reordering commit | commitdiff
2021-08-19 Szilárd PállUse workload flags more in do_md() commit | commitdiff
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... commit | commitdiff
2021-08-19 Mark AbrahamRestrict scope of step and step_rel commit | commitdiff
2021-08-17 Artem ZhmurovMove the ownership of the xUpdatedOnDevice event to... commit | commitdiff
2021-08-03 Andrey AlekseenkoRemove StatePropagatorDataGpu::getVelocitiesReadyOnDevi... commit | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master commit | commitdiff
2021-06-08 Pascal MerzUnify FEP period setting commit | commitdiff
2021-06-07 Mark AbrahamMake LocalTopologyChecker class and hide implementation... commit | commitdiff
2021-06-04 Szilárd PállMove useMts flag from forcerec to simulationWorkload commit | commitdiff
2021-05-27 Mark AbrahamMove the code of what will later implement LocalTopolog... commit | commitdiff
2021-05-24 Mark AbrahamRemove GMX_CONSTRVIR commit | commitdiff
2021-05-20 Alan GrayRemove GPU update restriction for replica exchange commit | commitdiff
2021-05-19 Artem ZhmurovFix clang-format commit | commitdiff
2021-05-19 ejjordanMake TrotterSequence enum class commit | commitdiff
2021-05-11 Szilárd PállRemove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag... commit | commitdiff
2021-05-11 Artem ZhmurovFix clang-format commit | commitdiff
2021-05-11 Szilárd PállEliminate duplicate CPU->GPU copy of x commit | commitdiff
2021-05-11 Mark AbrahamApply clang-format-11 commit | commitdiff
2021-05-07 Paul BauerMerge branch release-2021 into merge-2021-into-master commit | commitdiff
2021-05-05 Berk HessConvert t_oriresdata to C++ commit | commitdiff
2021-05-05 Joe JordanRemove mdatoms from coupling code and use more ArrayRef commit | commitdiff
2021-05-03 ejjordanRemove mdatoms from expanded commit | commitdiff
2021-04-27 ejjordanIncrease const correctness of t_mdatoms use in md.cpp commit | commitdiff
2021-04-26 Joe JordanRemove inputrec from initialize_lambdas signature commit | commitdiff
2021-04-21 ejjordanFinish removing t_mdatoms from update module commit | commitdiff
2021-04-21 Joe JordanMostly remove t_mdatoms from update signatures commit | commitdiff
2021-04-14 Paul BauerModernize wallcycle counting commit | commitdiff
2021-04-12 Joe JordanPass cFREEZE and cTC to update after DD partitioning commit | commitdiff
2021-04-12 Mark AbrahamImprove docs and naming for MdModulesNotifiers commit | commitdiff
2021-04-11 Joe JordanPass ref_t to initialize_lambdas commit | commitdiff
2021-03-30 Mark AbrahamMove responsibility for checking bondeds in reverse... commit | commitdiff
2021-03-25 Joe JordanUse ArrayRef in special forces commit | commitdiff
2021-03-25 Joe JordanUse ArrayRef in signatures of constraints and some... commit | commitdiff
2021-03-23 ejjordanMore const ref in shellfc commit | commitdiff
2021-03-22 Szilárd PállRemove a misplaced update cycle closing commit | commitdiff
2021-03-19 Paul BauerBulk change to const ref for mtop commit | commitdiff
2021-03-10 Paul BauerMake AWH parameters proper C++ commit | commitdiff
2021-03-05 Paul BauerMerge branch release-2020 into merge-2020-into-2021 commit | commitdiff
2021-03-02 Paul BauerModernize atom enums commit | commitdiff
2021-03-01 Joe JordanUse const ref for mtop and inputrec in EnergyOutput... commit | commitdiff
2021-02-28 Joe JordanUse more const ref in domdec API commit | commitdiff
2021-02-26 Joe JordanOnly use const ref for mtop and inputrec in domdec commit | commitdiff
2021-02-24 Paul BauerRework state checkpoint enum handling commit | commitdiff
2021-02-22 Paul BauerRefactor md_enums commit | commitdiff
2021-02-20 Artem ZhmurovSet temperature scaling groups upon construction of... commit | commitdiff
2021-02-18 Pascal MerzImplement velocity terms for virtual sites commit | commitdiff
2021-02-17 ejjordanMore const in edsam functions commit | commitdiff
2021-02-16 Joe JordanUse const ref to inputrec in do_force commit | commitdiff
2021-02-12 Mark AbrahamMerge branch release-2021 into master commit | commitdiff
2021-02-12 Pascal MerzMove virtual site calculation commit | commitdiff
2021-02-09 Pascal MerzMake temperature and pressure coupling enums enum classes commit | commitdiff
2021-01-29 Artem ZhmurovRmove dependency on Constraints object from compute_glo... commit | commitdiff
2021-01-29 Mark AbrahamMerge branch release-2021 commit | commitdiff
2021-01-12 Pascal MerzMake inputrec const at simulator level (leaves some... commit | commitdiff
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 commit | commitdiff
2020-12-18 Mark AbrahamMerge branch release-2021 commit | commitdiff
2020-12-16 M. Eric IrrgangApply re-formatting to C++ in src/ tree. commit | commitdiff
2020-12-02 Pascal MerzFix kinetic energy and temperatures reporting commit | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2021' into merge-2021... commit | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020... commit | commitdiff
2020-11-23 Paul BauerFixes for Intel and container build fixes commit | commitdiff
2020-11-23 Magnus LundborgProperly check if there are perturbed constraints or... commit | commitdiff
2020-11-23 Artem ZhmurovSeparate VV first and second steps from MD loop commit | commitdiff
2020-11-10 Szilárd PállGPU codepath cycle counting fixes commit | commitdiff
2020-11-09 Berk HessMove implementation to cpp file commit | commitdiff
2020-11-05 Paul BauerMerge branch 'origin/release-2021' into merge-2021... commit | commitdiff
2020-11-04 Alan GrayAllow GPU update without GPU DD commit | commitdiff
2020-11-03 Szilárd PállAdd missing wallcycle_stop commit | commitdiff
2020-10-20 Paul BauerMerge branch 'origin/release-2020' into merge-release... commit | commitdiff
2020-10-14 Andrey AlekseenkoRevert "CUDA nightly fail: Dirty hack" commit | commitdiff
2020-10-13 Joe JordanFix segfault in pull reading commit | commitdiff
2020-10-07 Paul BauerMerge branch 'origin/release-2020' into merge-release... commit | commitdiff
2020-10-02 Alan GrayUse workload data structures for GPU halo exchange... commit | commitdiff
2020-09-30 Berk HessMove computeSlowForces into stepWork commit | commitdiff
2020-09-29 Artem ZhmurovDon't use fah_fsync commit | commitdiff
2020-09-28 Alan GrayRemove single-dimension limitation from GPU halo exchange commit | commitdiff
2020-09-28 Giovanni BussiFixed incorrect enum commit | commitdiff
2020-09-10 Christian BlauSimplify and fix how lambda values are set commit | commitdiff
2020-09-08 Paul BauerMove densityfitting to its own directory commit | commitdiff
2020-09-07 Pascal MerzMake EnergyOutput::addDataAtEnergyStep independent... commit | commitdiff
2020-09-03 Magnus LundborgPrint lambda state to log file if using AWH for FEP. commit | commitdiff
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