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alexxy/gromacs.git
2021-03-23 ejjordanForward declare ArrayRef more and inlcude basedefinitio... commit | commitdiff | tree | snapshot
2021-03-23 Joe JordanModernize t_nrnb commit | commitdiff | tree | snapshot
2021-03-23 Joe JordanUse ArrayRef in calc_mu commit | commitdiff | tree | snapshot
2021-03-23 ejjordanMore const ref in shellfc commit | commitdiff | tree | snapshot
2021-03-23 Gaurav GargDetect CUDA-aware support in underlying MPI implementation commit | commitdiff | tree | snapshot
2021-03-22 ejjordanUse ArrayRef in do_ewald commit | commitdiff | tree | snapshot
2021-03-22 Mark AbrahamUse StringToEnumValueConverter and enumValueToString... commit | commitdiff | tree | snapshot
2021-03-22 Andrey AlekseenkoFix compiler and linter warnings commit | commitdiff | tree | snapshot
2021-03-22 Andrey AlekseenkoRemove incorrect assertion for GPU timing in SYCL commit | commitdiff | tree | snapshot
2021-03-22 Kevin BoydClean up leaks in t_inputrec commit | commitdiff | tree | snapshot
2021-03-22 Szilárd PállRemove a misplaced update cycle closing commit | commitdiff | tree | snapshot
2021-03-21 Szilárd PállRename sendFToPpCudaDirect commit | commitdiff | tree | snapshot
2021-03-21 Artem ZhmurovMove the atomToInteractionLocality(...) into locality.h commit | commitdiff | tree | snapshot
2021-03-19 Andrey AlekseenkoStore buffer without offset in GpuForceReduction::Impl... commit | commitdiff | tree | snapshot
2021-03-19 Artem ZhmurovUnify init_gpu function in NBNXM commit | commitdiff | tree | snapshot
2021-03-19 Andrey AlekseenkoUse DeviceBuffer<RVec> in GPU force reduction and PME... commit | commitdiff | tree | snapshot
2021-03-19 Andrey AlekseenkoEnable compiling LeapFrog with hipSYCL commit | commitdiff | tree | snapshot
2021-03-19 Paul BauerBulk change to const ref for mtop commit | commitdiff | tree | snapshot
2021-03-19 Paul BauerMake wallcycle comments proper doxygen commit | commitdiff | tree | snapshot
2021-03-19 Berk HessRemove const cast in update code commit | commitdiff | tree | snapshot
2021-03-19 Joe JordanUse more arrayref in listed forces sigatures commit | commitdiff | tree | snapshot
2021-03-19 Paul BauerRemove mdatoms from forceprovider call signature commit | commitdiff | tree | snapshot
2021-03-19 Joe JordanUse ArrayRef in ewald_LRcorrection commit | commitdiff | tree | snapshot
2021-03-19 Joe JordanMake non bonded energy terms enum class commit | commitdiff | tree | snapshot
2021-03-19 Andrey AlekseenkoFix a warning from CUDA 10.1 commit | commitdiff | tree | snapshot
2021-03-19 ejjordanUse ArrayRef in gmx_pme_send_parameters commit | commitdiff | tree | snapshot
2021-03-19 ejjordanUse const refs in atoms2md signature commit | commitdiff | tree | snapshot
2021-03-18 Paul BauerAdd wallcycle counting tests commit | commitdiff | tree | snapshot
2021-03-17 Andrey AlekseenkoUse DeviceBuffer in GPU update and NBNXM code commit | commitdiff | tree | snapshot
2021-03-17 ejjordanUse ArrayRef<const real> in gmx_pme_do commit | commitdiff | tree | snapshot
2021-03-17 Paul BauerFix errors overlooked in gmx msd changes commit | commitdiff | tree | snapshot
2021-03-16 Joe JordanUse RVec and std::array in gmx_domdec_comm_t commit | commitdiff | tree | snapshot
2021-03-16 Kevin BoydMigrate gmx msd to the trajectoryanalysis framework commit | commitdiff | tree | snapshot
2021-03-16 Artem ZhmurovUnify gpu_init_atomdata(...) function commit | commitdiff | tree | snapshot
2021-03-16 Artem ZhmurovUnify gpu_launch_cpyback(...) function in NBNXM commit | commitdiff | tree | snapshot
2021-03-16 Joe JordanRemove conditional assignemnt of cell sizes from domdec... commit | commitdiff | tree | snapshot
2021-03-16 Artem ZhmurovUnify gpu_init_atomdata(...) function commit | commitdiff | tree | snapshot
2021-03-15 Artem ZhmurovMove pmalloc(..)/pfree(...) to separate source files... commit | commitdiff | tree | snapshot
2021-03-15 Paul BauerAdd subcycle counting to MPI build commit | commitdiff | tree | snapshot
2021-03-15 Paul BauerMove M_PI definition to math/units.h commit | commitdiff | tree | snapshot
2021-03-15 Paul BauerAdd another cool quote. commit | commitdiff | tree | snapshot
2021-03-15 Artem ZhmurovDo not overallocate shiftVec and fshifts buffers in... commit | commitdiff | tree | snapshot
2021-03-15 Artem ZhmurovAdd a cool quote from Elvis Presley's song commit | commitdiff | tree | snapshot
2021-03-15 Artem ZhmurovFix clang-format in topio.cpp commit | commitdiff | tree | snapshot
2021-03-14 Kevin BoydFix leak in cpp_opts commit | commitdiff | tree | snapshot
2021-03-14 Szilárd PállUse existing PME f ready event in PmeForceSenderGpu commit | commitdiff | tree | snapshot
2021-03-13 Szilárd PállRename launchReceiveCoordinatesFromPpCudaDirect commit | commitdiff | tree | snapshot
2021-03-13 Paul BauerRemove cyclic dependency check from check-source commit | commitdiff | tree | snapshot
2021-03-12 Andrey AlekseenkoAdd DeviceAccessor<T,read> ctor from const DeviceBuffer<T> commit | commitdiff | tree | snapshot
2021-03-12 Paul BauerModernize PME GPU timing enums commit | commitdiff | tree | snapshot
2021-03-12 Alan GrayMove responsibility for GPU force clearing to state... commit | commitdiff | tree | snapshot
2021-03-11 Artem ZhmurovUnify insertNonLocalDependency(...) function in NBNXM commit | commitdiff | tree | snapshot
2021-03-11 Szilárd PállSimplify gmx_pme_send_force_vir_ener() commit | commitdiff | tree | snapshot
2021-03-11 Alan GrayFix unit test error due to GPU peer access already... commit | commitdiff | tree | snapshot
2021-03-11 Artem ZhmurovFix clang-tidy failures in AWH tests commit | commitdiff | tree | snapshot
2021-03-11 Andrey AlekseenkoProperly check for frozen atoms when disabling GPU... commit | commitdiff | tree | snapshot
2021-03-10 Paul BauerMake AWH parameters proper C++ commit | commitdiff | tree | snapshot
2021-03-10 Artem ZhmurovRename some variables in GPU task assignment and fix... commit | commitdiff | tree | snapshot
2021-03-10 Artem ZhmurovRework atom locality validity checks commit | commitdiff | tree | snapshot
2021-03-10 Andrey AlekseenkoConvert PmeGpu->kernelParams->atoms.d_forces to RVec commit | commitdiff | tree | snapshot
2021-03-10 Joe JordanRemove param fillLocal, which was always false, from... commit | commitdiff | tree | snapshot
2021-03-10 Paul BauerChange vector references to Arrayref in AWH commit | commitdiff | tree | snapshot
2021-03-10 Andrey AlekseenkoRevert "Wrap more device pointers in DeviceBuffer"... commit | commitdiff | tree | snapshot
2021-03-10 Pascal MerzDon't test for pressure in replica exchange regression commit | commitdiff | tree | snapshot
2021-03-10 Andrey AlekseenkoDisable GPU update in the presence of frozen atoms commit | commitdiff | tree | snapshot
2021-03-10 Andrey AlekseenkoWrap more device pointers in DeviceBuffer commit | commitdiff | tree | snapshot
2021-03-09 Artem ZhmurovUnify gpu_copy_xq_to_gpu(...) function commit | commitdiff | tree | snapshot
2021-03-09 ejjordanMove radian-angle conversions to math/utility commit | commitdiff | tree | snapshot
2021-03-09 Joe JordanUse constexpr for physical constants and move them... commit | commitdiff | tree | snapshot
2021-03-09 Paul BauerFix missing stdint.h commit | commitdiff | tree | snapshot
2021-03-08 Mark AbrahamRevert "Use std::aligned_alloc" commit | commitdiff | tree | snapshot
2021-03-08 Andrey AlekseenkoUse map to speed up PreprocessingAtomTypes::atomTypeFro... commit | commitdiff | tree | snapshot
2021-03-08 ejjordanRemove includes from math/utilities that are not needed... commit | commitdiff | tree | snapshot
2021-03-08 Andrey AlekseenkoFix "wait before marking" synchronization bug commit | commitdiff | tree | snapshot
2021-03-07 Andrey AlekseenkoFix clang-tidy complaint failing our CI lint test commit | commitdiff | tree | snapshot
2021-03-05 Andrey AlekseenkoFix typo introduced during nbfp_comb refactoring commit | commitdiff | tree | snapshot
2021-03-05 Szilárd PállClarify the SYCL subgroup size on different targets commit | commitdiff | tree | snapshot
2021-03-05 Paul BauerRemove physical constant enums commit | commitdiff | tree | snapshot
2021-03-05 Mark AbrahamFix clang-format and naming of static variable commit | commitdiff | tree | snapshot
2021-03-05 Mark AbrahamIntroduce StringToEnumValue commit | commitdiff | tree | snapshot
2021-03-04 Paul BauerModernize AWH enumerations commit | commitdiff | tree | snapshot
2021-03-04 Szilárd Páll Simplify LJ parameter lookup commit | commitdiff | tree | snapshot
2021-03-03 Paul BauerCheck version names to be correct for release commit | commitdiff | tree | snapshot
2021-03-03 M. Eric IrrgangCreate a documentation section for GitLab Label guidelines. commit | commitdiff | tree | snapshot
2021-03-03 Mark AbrahamRemove PDO reading from gmx wham commit | commitdiff | tree | snapshot
2021-03-02 Paul BauerModernize atom enums commit | commitdiff | tree | snapshot
2021-03-02 Paul BauerFix nightly clang-tidy build commit | commitdiff | tree | snapshot
2021-03-02 Paul BauerUse optional instead of magic numbers in preprocessing commit | commitdiff | tree | snapshot
2021-03-02 Mark AbrahamUse std::aligned_alloc commit | commitdiff | tree | snapshot
2021-03-02 Andrey AlekseenkoSet up build with hipSYCL commit | commitdiff | tree | snapshot
2021-03-01 Joe JordanUse const ref for mtop and inputrec in EnergyOutput... commit | commitdiff | tree | snapshot
2021-02-28 Joe JordanUse more const ref in domdec API commit | commitdiff | tree | snapshot
2021-02-26 Paul BauerAdd coverage build to post merge commit | commitdiff | tree | snapshot
2021-02-26 Joe JordanOnly use const ref for mtop and inputrec in domdec commit | commitdiff | tree | snapshot
2021-02-26 Artem ZhmurovAdd device-to-device copy function wrapper with tests... commit | commitdiff | tree | snapshot
2021-02-26 Mark AbrahamDeprecate gmx::Any commit | commitdiff | tree | snapshot
2021-02-26 Pascal MerzIntroduce GTest regression tests for replica exchange commit | commitdiff | tree | snapshot
2021-02-25 Pascal MerzIncrease multsim test flexibility, test multisim + DD commit | commitdiff | tree | snapshot
2021-02-25 Pascal MerzFix testing of positions against reference data commit | commitdiff | tree | snapshot
2021-02-24 Artem ZhmurovAdd tests on asynchronous host-to-device copy and back commit | commitdiff | tree | snapshot
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