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alexxy/gromacs.git
2021-04-14 Paul BauerModernize wallcycle counting commit | commitdiff | tree | snapshot
2021-04-14 Andrey AlekseenkoFix misc-misplaced-const clang-tidy warning commit | commitdiff | tree | snapshot
2021-04-14 Pascal MerzImplement Nose-Hoover thermostat for leap-frog modular... commit | commitdiff | tree | snapshot
2021-04-14 Andrey AlekseenkoAdd GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable commit | commitdiff | tree | snapshot
2021-04-13 Berk HessImplement dynamic pair search for EM commit | commitdiff | tree | snapshot
2021-04-13 Kevin BoydReplace static trajectoryanalysismoduledata methods... commit | commitdiff | tree | snapshot
2021-04-13 Gaurav GargRemove thread-MPI limitation for GPU PP Halo exchange commit | commitdiff | tree | snapshot
2021-04-13 Joe JordanUse array for term and foreign_term in gmx_enerdata_t commit | commitdiff | tree | snapshot
2021-04-13 Kevin BoydAdd basic position restraints test commit | commitdiff | tree | snapshot
2021-04-13 Pascal MerzFix check source commit | commitdiff | tree | snapshot
2021-04-12 Joe JordanPass cFREEZE and cTC to update after DD partitioning commit | commitdiff | tree | snapshot
2021-04-12 Mark AbrahamImprove docs and naming for MdModulesNotifiers commit | commitdiff | tree | snapshot
2021-04-12 Pascal MerzRemove explicit dependency of EnergyData on thermostat... commit | commitdiff | tree | snapshot
2021-04-12 Sebastian KehlAdd unit test for the nonbonded fep kernel. commit | commitdiff | tree | snapshot
2021-04-12 Szilárd PállWorkaround for compilation with hipSYCL 0.9.1 commit | commitdiff | tree | snapshot
2021-04-12 Joe JordanExpose init_interaction_const and move to correct heade... commit | commitdiff | tree | snapshot
2021-04-12 Mark AbrahamRelax default tolerance on pressure comparisons commit | commitdiff | tree | snapshot
2021-04-12 Joe JordanReplace defines with constexpr in ishift commit | commitdiff | tree | snapshot
2021-04-12 ejjordanConstructor for gmx_ekindata_t commit | commitdiff | tree | snapshot
2021-04-12 Kevin BoydPrepare SelectionCollection for parallel analysis commit | commitdiff | tree | snapshot
2021-04-12 Joe JordanAdd a fourth coordinate to virial tests commit | commitdiff | tree | snapshot
2021-04-12 Pascal MerzAllow thermostat to scale velocities before and after... commit | commitdiff | tree | snapshot
2021-04-12 Artem ZhmurovAdd a note on early return in device buffer operations commit | commitdiff | tree | snapshot
2021-04-12 Artem ZhmurovClean some headers in NBNXM GPU commit | commitdiff | tree | snapshot
2021-04-11 Pascal MerzPropagate from current rather than previous position commit | commitdiff | tree | snapshot
2021-04-11 Andrey AlekseenkoAdd GpuEventSynchronizer::isMarked to SYCL verion commit | commitdiff | tree | snapshot
2021-04-11 Christoph Junghanstemplate: fix build commit | commitdiff | tree | snapshot
2021-04-11 Andrey AlekseenkoMove ScalingMatrix to common GPU update code. commit | commitdiff | tree | snapshot
2021-04-11 Artem ZhmurovAdd early returns in clearDeviceBuffer(...) in OpenCL... commit | commitdiff | tree | snapshot
2021-04-11 Joe JordanPass ref_t to initialize_lambdas commit | commitdiff | tree | snapshot
2021-04-10 Dmitry MorozovFix several errors when compiling with MSVC commit | commitdiff | tree | snapshot
2021-04-10 ejjordanMinor forcerec cleanup commit | commitdiff | tree | snapshot
2021-04-10 Kevin BoydClean up leaks commit | commitdiff | tree | snapshot
2021-04-03 Artem ZhmurovRename NBAtomData into NBAtomDataGpu commit | commitdiff | tree | snapshot
2021-04-02 Paul BauerReplace gmx_mtop_ilistloop_all commit | commitdiff | tree | snapshot
2021-04-02 ejjordanMove domdec/partition into gmx namespace; minor cleanup commit | commitdiff | tree | snapshot
2021-04-02 Andrey AlekseenkoEnsure coordinates are copied for dipole moment calculation commit | commitdiff | tree | snapshot
2021-04-02 Paul BauerMake FileOptionTypes enum class commit | commitdiff | tree | snapshot
2021-04-02 Pascal MerzClarify connection of temperature / pressure coupling... commit | commitdiff | tree | snapshot
2021-04-01 Sebastian KehlAdd unit test for 1-4 interactions. commit | commitdiff | tree | snapshot
2021-04-01 Paul BauerRemove dead code in sasa module commit | commitdiff | tree | snapshot
2021-03-31 Mark AbrahamMake EnumerationArray::size() not static commit | commitdiff | tree | snapshot
2021-03-31 Joe JordanArrayRefs and const refs in global_stat commit | commitdiff | tree | snapshot
2021-03-31 Berk HessUse EnumerationArray for pull isAngleType commit | commitdiff | tree | snapshot
2021-03-31 Alan GrayRemove PME coordinate send code duplication commit | commitdiff | tree | snapshot
2021-03-31 Paul BauerMove cluster methods to its own file commit | commitdiff | tree | snapshot
2021-03-31 ejjordanFix doxygen for updateMDLeapfrogGeneral commit | commitdiff | tree | snapshot
2021-03-31 Joe JordanUse more ArrayRefs in signatures of update impl class commit | commitdiff | tree | snapshot
2021-03-31 Berk HessUse using for ArrayRef and RVec in pull code commit | commitdiff | tree | snapshot
2021-03-31 Artem ZhmurovUnify gpu_free(...) function in OpenCL, CUDA and SYCL... commit | commitdiff | tree | snapshot
2021-03-31 Artem ZhmurovFix conditional on when DtoH forces copy occur commit | commitdiff | tree | snapshot
2021-03-30 Berk HessMove dynamic pull groups and pull nthreads commit | commitdiff | tree | snapshot
2021-03-30 Artem ZhmurovUse default constructor for the device buffers that... commit | commitdiff | tree | snapshot
2021-03-30 Paul BauerFix some include guards in gmx ana commit | commitdiff | tree | snapshot
2021-03-30 Andrey AlekseenkoAllow the use of only one backend at a time with SYCL... commit | commitdiff | tree | snapshot
2021-03-30 kanduriTurn t_forcerec.shift_vec into an std::vector of gmx... commit | commitdiff | tree | snapshot
2021-03-30 Berk HessAdd coordIndex to t_pull_coord commit | commitdiff | tree | snapshot
2021-03-30 Mark AbrahamMove responsibility for checking bondeds in reverse... commit | commitdiff | tree | snapshot
2021-03-29 Joe JordanAdd tests for calcvir commit | commitdiff | tree | snapshot
2021-03-29 Andrey AlekseenkoFix webpage build commit | commitdiff | tree | snapshot
2021-03-29 Alan GrayAvoid unnecessary CPU force buffer clearing commit | commitdiff | tree | snapshot
2021-03-29 Joe JordanMove nsgrid header/source from mdlib to domdec commit | commitdiff | tree | snapshot
2021-03-29 Kevin BoydRemove unused LSAN suppressions commit | commitdiff | tree | snapshot
2021-03-27 Mark AbrahamUpdate developer guide on error handling commit | commitdiff | tree | snapshot
2021-03-27 Andrey AlekseenkoAvoid enqueueing the same event multiple times in nbnxn... commit | commitdiff | tree | snapshot
2021-03-26 Paul BauerChange logic for checksumming availability commit | commitdiff | tree | snapshot
2021-03-26 Joe JordanUse ArrayRefs instead of mdatoms in gmx_nb_free_energy_... commit | commitdiff | tree | snapshot
2021-03-26 Szilárd PállAllow setting nbnxm cluster size for SYCL commit | commitdiff | tree | snapshot
2021-03-25 Berk HessLocalize variables in do_lbfgs() commit | commitdiff | tree | snapshot
2021-03-25 Joe JordanUse more vectors for EnergyOutput private members commit | commitdiff | tree | snapshot
2021-03-25 Artem ZhmurovUnify gpu_upload_shiftvec(...) function in NBNXM commit | commitdiff | tree | snapshot
2021-03-25 Joe JordanConstructor for t_tabledata commit | commitdiff | tree | snapshot
2021-03-25 ejjordanArrayRef and const ref in gmx_nb_free_energy_kernel commit | commitdiff | tree | snapshot
2021-03-25 Joe JordanUse ArrayRef in special forces commit | commitdiff | tree | snapshot
2021-03-25 ejjordanFix some doxygen errors commit | commitdiff | tree | snapshot
2021-03-25 Mark AbrahamFixed unused variable warning commit | commitdiff | tree | snapshot
2021-03-25 Joe JordanUse ArrayRef in signatures of constraints and some... commit | commitdiff | tree | snapshot
2021-03-24 Paul BauerInline wallcycle counting functions commit | commitdiff | tree | snapshot
2021-03-24 Andrey AlekseenkoUnify nbnxn_gpu_init_x_to_nbat_x commit | commitdiff | tree | snapshot
2021-03-24 Andrey AlekseenkoAdd missing GMX_ASSERT(haveCopiedXFromGpu) commit | commitdiff | tree | snapshot
2021-03-24 ejjordanRemove nb_kernel_data_t commit | commitdiff | tree | snapshot
2021-03-24 ejjordanRemove unneeded members from nb_kernel_data_t commit | commitdiff | tree | snapshot
2021-03-24 Paul BauerUse TextWriter in msd tests commit | commitdiff | tree | snapshot
2021-03-23 Berk HessAdd comparison operator to BasicVector commit | commitdiff | tree | snapshot
2021-03-23 Szilárd PállFix deviceIdsAssigned() to return a unique list of IDs commit | commitdiff | tree | snapshot
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
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