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alexxy/gromacs.git
2021-09-30 Mark AbrahamAdd hipSYCL support to GPU 3DFFT commit | commitdiff | tree | snapshot
2021-09-29 Roland SchulzAdd missing includes commit | commitdiff | tree | snapshot
2021-09-29 Eliane BriandRelax requirement for bonded atom type names commit | commitdiff | tree | snapshot
2021-09-29 Dmitry MorozovActivate QMMM MDModule commit | commitdiff | tree | snapshot
2021-09-29 Alan GrayAvoid MPI sync for PME force sender GPU scheduling... commit | commitdiff | tree | snapshot
2021-09-29 Artem ZhmurovUse reference data in constraints tests commit | commitdiff | tree | snapshot
2021-09-29 Artem ZhmurovUpdate links to googletests and remove some refs to... commit | commitdiff | tree | snapshot
2021-09-29 Sebastian KehlClang-format of nb-fep-kernel commit | commitdiff | tree | snapshot
2021-09-29 Magnus LundborgSIMD support for nonbonded free-energy kernels commit | commitdiff | tree | snapshot
2021-09-29 Szilárd PállAllow disabling cj prefetch in the CUDA nbnxm kernels commit | commitdiff | tree | snapshot
2021-09-28 Mark AbrahamBuild internal muparser more simply commit | commitdiff | tree | snapshot
2021-09-28 Gaurav GargAdd HeFFTe based FFT backend commit | commitdiff | tree | snapshot
2021-09-28 Dmitry MorozovImplementation of QMMM, QMMMSimulationParameterSetup... commit | commitdiff | tree | snapshot
2021-09-27 Szilárd PállFix stepWork.useGpuXHalo on search steps commit | commitdiff | tree | snapshot
2021-09-27 Magnus Lundborg[RFC] Change nonbonded-fep-test reference data to analy... commit | commitdiff | tree | snapshot
2021-09-27 Mark AbrahamUse ObservablesReducer for LINCS RMSD computation commit | commitdiff | tree | snapshot
2021-09-27 Berk HessUse term "collective variable" in manual commit | commitdiff | tree | snapshot
2021-09-25 Berk HessReplace DOMAINDECOMP macro by a renamed function commit | commitdiff | tree | snapshot
2021-09-25 Andrey AlekseenkoSYCL PME Gather kernel commit | commitdiff | tree | snapshot
2021-09-25 Mark AbrahamImprove ObservablesReducer and its handling commit | commitdiff | tree | snapshot
2021-09-24 Gaurav GargFix compilation issues with master branch when OpenMPI... commit | commitdiff | tree | snapshot
2021-09-24 Berk HessAlso use DD partitioning in serial commit | commitdiff | tree | snapshot
2021-09-24 Berk HessAdd manual subsection for transformation pull coord commit | commitdiff | tree | snapshot
2021-09-24 Dmitry MorozovAdded QMMMOptions class for managing mdp and KVT I/O commit | commitdiff | tree | snapshot
2021-09-24 Mark AbrahamRemove unused declaration of function commit | commitdiff | tree | snapshot
2021-09-24 Artem ZhmurovFix clang-tidy warnings in pme and sim_utils commit | commitdiff | tree | snapshot
2021-09-23 Szilárd PállFix incorrect event dependency of GPU update commit | commitdiff | tree | snapshot
2021-09-23 Mark AbrahamInitialize t_inputrec properly commit | commitdiff | tree | snapshot
2021-09-23 Mark AbrahamUse ObservablesReducer for check of DD bonded interacti... commit | commitdiff | tree | snapshot
2021-09-23 ejjordanMake CpuPpLongRangeNonbondeds class commit | commitdiff | tree | snapshot
2021-09-23 Dmitry MorozovAdded QMMMForceProvider class for QMMM MdModule commit | commitdiff | tree | snapshot
2021-09-23 ejjordanRemove useless top level nblib force calculator commit | commitdiff | tree | snapshot
2021-09-22 M. Eric IrrgangUpdate MPI dependence for `gmxapi` target. commit | commitdiff | tree | snapshot
2021-09-22 Roland SchulzFix compilation with GMX_USE_MUPARSER=None commit | commitdiff | tree | snapshot
2021-09-22 Roland SchulzFix out of bound vector access in vsites commit | commitdiff | tree | snapshot
2021-09-22 ejjordanVarious minor nblib updates commit | commitdiff | tree | snapshot
2021-09-22 Gaurav GargAdd heffte package in gcc-7-cuda-11.0 container commit | commitdiff | tree | snapshot
2021-09-22 Mark AbrahamRemove ResidueTypeMap dependency from gmx chi commit | commitdiff | tree | snapshot
2021-09-22 Pascal MerzIntroduce expanded ensemble in modular simulator commit | commitdiff | tree | snapshot
2021-09-21 Andrey AlekseenkoSYCL PME Spread kernel commit | commitdiff | tree | snapshot
2021-09-21 Andrey AlekseenkoFix compilation with oneAPI 2021.2 and earlier commit | commitdiff | tree | snapshot
2021-09-21 Andrey AlekseenkoFix rare UB / assertion failure in MdlibUnitTest commit | commitdiff | tree | snapshot
2021-09-21 Mark AbrahamFind MPI quietly on second pass commit | commitdiff | tree | snapshot
2021-09-21 Berk HessExpanded the GetIrTest behavior to enable efficient... commit | commitdiff | tree | snapshot
2021-09-21 Berk HessPrepare ThreadedForceBuffer for FE kernel use commit | commitdiff | tree | snapshot
2021-09-20 Berk HessAdd Ewald coefficients to nonbonded fep test commit | commitdiff | tree | snapshot
2021-09-20 Gaurav GargChange hpccm scripts to add heffte package commit | commitdiff | tree | snapshot
2021-09-17 Andrey AlekseenkoSYCL: prepareGpuKernelArgument/launchGpuKernel commit | commitdiff | tree | snapshot
2021-09-17 Andrey AlekseenkoFix Clang warnings for built-in XDR libraries commit | commitdiff | tree | snapshot
2021-09-16 Andrey AlekseenkoMinor fixes to comments and Doxygen commit | commitdiff | tree | snapshot
2021-09-16 Artem ZhmurovMiscellaneous doxygen fixes commit | commitdiff | tree | snapshot
2021-09-16 Artem ZhmurovUse a pointer to kernel parameters instead of a reference commit | commitdiff | tree | snapshot
2021-09-16 Mark AbrahamEliminate GMX_MIMIC symbol from source code commit | commitdiff | tree | snapshot
2021-09-16 Andrey AlekseenkoAdd SYCL compiler and MKL versions commit | commitdiff | tree | snapshot
2021-09-15 Artem ZhmurovAdd SYCL implementation of LINCS commit | commitdiff | tree | snapshot
2021-09-15 Andrey AlekseenkoFix clang warnings commit | commitdiff | tree | snapshot
2021-09-14 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... commit | commitdiff | tree | snapshot
2021-09-14 Andrey AlekseenkoAdd advanced event consumption accounting to GpuEventSy... commit | commitdiff | tree | snapshot
2021-09-14 Paul BauerReenable GPUs in CI commit | commitdiff | tree | snapshot
2021-09-14 Paul BauerRevert "Temporarily lift requirement to detect GPUs... commit | commitdiff | tree | snapshot
2021-09-14 Dmitry MorozovAdded class for making QMMM-related topology modifications commit | commitdiff | tree | snapshot
2021-09-14 Mark AbrahamClang-format commit | commitdiff | tree | snapshot
2021-09-13 M. Eric IrrgangSimplify MPI implementation checks. commit | commitdiff | tree | snapshot
2021-09-13 Magnus LundborgCalculate FEP (GPU) splines for all atoms. commit | commitdiff | tree | snapshot
2021-09-13 Berk HessAdd release notes for transformation pull coordinate commit | commitdiff | tree | snapshot
2021-09-13 Mark AbrahamFix issues from downstream patches and suppressions commit | commitdiff | tree | snapshot
2021-09-13 Dmitry MorozovAdded CP2K related options to CMake files commit | commitdiff | tree | snapshot
2021-09-13 M. Eric IrrgangAllow flexible requirements for gmxManageMPI.cmake commit | commitdiff | tree | snapshot
2021-09-12 M. Eric IrrgangRemove MPI_LINKER_FLAGS. commit | commitdiff | tree | snapshot
2021-09-12 M. Eric IrrgangAlways call `find_package(MPI)`. commit | commitdiff | tree | snapshot
2021-09-12 M. Eric IrrgangNormalize indentation. commit | commitdiff | tree | snapshot
2021-09-10 Mark AbrahamFix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD commit | commitdiff | tree | snapshot
2021-09-10 Berk HessCompute correct dV/dl when nstcalcenergy % nstdhdl... commit | commitdiff | tree | snapshot
2021-09-10 Mark AbrahamWord SIMD report better commit | commitdiff | tree | snapshot
2021-09-10 Andrey AlekseenkoFix misc-misplaced-const clang-tidy warning commit | commitdiff | tree | snapshot
2021-09-09 Andrey AlekseenkoMinor improvements to SYCL utils and related clean-up commit | commitdiff | tree | snapshot
2021-09-09 Andrey AlekseenkoFix typo in selectSpreadKernelPtr causing wrong kernel... commit | commitdiff | tree | snapshot
2021-09-09 Berk HessExtract ThreadForceBuffer from listed forces commit | commitdiff | tree | snapshot
2021-09-09 Andrey AlekseenkoEnable GPU PME unit tests commit | commitdiff | tree | snapshot
2021-09-08 Gaurav GargRedesign GPU FFT abstraction commit | commitdiff | tree | snapshot
2021-09-07 Mark AbrahamIntroduce plumbing for ObservablesReducer commit | commitdiff | tree | snapshot
2021-09-07 Mark AbrahamReplace ResidueTypeMap with std::unordered_map commit | commitdiff | tree | snapshot
2021-09-06 M. Eric IrrgangDescribe procedure and labeling for MR closure. commit | commitdiff | tree | snapshot
2021-09-06 Mark AbrahamUse latest cmake for ASAN configuration commit | commitdiff | tree | snapshot
2021-09-03 Paul BauerAdd support for transformation pull coordinates commit | commitdiff | tree | snapshot
2021-09-02 Berk HessMinor clean-up and optimization in DD topology commit | commitdiff | tree | snapshot
2021-09-01 Mark AbrahamUse better data structure to implement ResidueType commit | commitdiff | tree | snapshot
2021-08-31 Paul BauerRevert "Revert "Add muparser and CMake handling"" commit | commitdiff | tree | snapshot
2021-08-30 Berk HessFix grompp note on comm removal with posres commit | commitdiff | tree | snapshot
2021-08-30 Berk HessMake orires work with DD particle reordering commit | commitdiff | tree | snapshot
2021-08-28 Andrey AlekseenkoGet rid of sycl::buffer::reinterpret commit | commitdiff | tree | snapshot
2021-08-28 Andrey AlekseenkoSYCL: Fully switch to atomic_ref commit | commitdiff | tree | snapshot
2021-08-27 Gaurav GargRemoves PME rank dependency on Non-local X H2D copy... commit | commitdiff | tree | snapshot
2021-08-27 Gaurav GargDisable DLB if GPU direct communication Halo exchange... commit | commitdiff | tree | snapshot
2021-08-26 M. Eric IrrgangDocument Status labels for issues. commit | commitdiff | tree | snapshot
2021-08-26 Andrey AlekseenkoAdd missing Doxygen for SYCL functions and some others commit | commitdiff | tree | snapshot
2021-08-26 Dmitry MorozovAdded toUpperCase and toLowerCase transformations of... commit | commitdiff | tree | snapshot
2021-08-26 Artem ZhmurovMake the output of the constraints tests readable commit | commitdiff | tree | snapshot
2021-08-26 Joe JordanAdd several more listed forces interaction types to... commit | commitdiff | tree | snapshot
2021-08-25 Mark AbrahamFind rocFFT for hipSYCL build when targeting AMD devices commit | commitdiff | tree | snapshot
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