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alexxy/gromacs.git
2019-10-29 Paul BauerMerge "Merge branch 'release-2019' into master" commit | commitdiff | tree | snapshot
2019-10-29 Paul BauerMerge branch 'release-2019' into master commit | commitdiff | tree | snapshot
2019-10-29 Alan GrayExplicitly destroy PME-PP GPU communication object commit | commitdiff | tree | snapshot
2019-10-29 Artem ZhmurovSwitch the GPU buffer ops on when update is on GPU commit | commitdiff | tree | snapshot
2019-10-28 Artem ZhmurovFix missing coordinate D2H copy with GPU update and... commit | commitdiff | tree | snapshot
2019-10-28 Artem ZhmurovAdd haveCpuLocalForces flag to DomainLifetimeWorkload commit | commitdiff | tree | snapshot
2019-10-28 Szilárd PállExtend SimulationWorkload with CPU flags commit | commitdiff | tree | snapshot
2019-10-28 Artem ZhmurovAllow using update flag commit | commitdiff | tree | snapshot
2019-10-28 M. Eric IrrgangUpdate bundled pybind. commit | commitdiff | tree | snapshot
2019-10-27 M. Eric IrrgangFix CMake message typo. commit | commitdiff | tree | snapshot
2019-10-27 Pascal MerzEnable forced rotation for modular simulator commit | commitdiff | tree | snapshot
2019-10-25 M. Eric IrrgangImprove gmxapi mdrun test. commit | commitdiff | tree | snapshot
2019-10-24 Berk HessAdd bool useDomainDecomposition in mdrunner commit | commitdiff | tree | snapshot
2019-10-24 Berk HessAdd gmx_mtop_interaction_count() commit | commitdiff | tree | snapshot
2019-10-24 Berk HessFix initializers in locality.h commit | commitdiff | tree | snapshot
2019-10-23 Berk HessMove locality.h from nbnxm to mdtypes commit | commitdiff | tree | snapshot
2019-10-23 Berk HessUse gmx::Range in Nbnxm gridding functions commit | commitdiff | tree | snapshot
2019-10-23 M. Eric IrrgangSuppress some output when sample_restraint is built... commit | commitdiff | tree | snapshot
2019-10-23 ejjordanMake t_nextnb an implementation detail commit | commitdiff | tree | snapshot
2019-10-23 Artem ZhmurovSlight improvements to decideWhetherToUseGpuForUpdate... commit | commitdiff | tree | snapshot
2019-10-23 Berk HessFix illegal memory access in FE calculations commit | commitdiff | tree | snapshot
2019-10-23 Berk HessExpand documentation for nbnxn_put_on_grid() commit | commitdiff | tree | snapshot
2019-10-23 Pascal MerzCorrect for skewed box before domain decomposition... commit | commitdiff | tree | snapshot
2019-10-23 Alan GrayEnable GPU Peer Access in GPU Utilities commit | commitdiff | tree | snapshot
2019-10-23 Pascal MerzFix log writing (modular simulator) commit | commitdiff | tree | snapshot
2019-10-23 Pascal MerzAdapt enum to style convention (modular simulator) commit | commitdiff | tree | snapshot
2019-10-23 Pascal MerzSmall improvement to EnergyElement (modular simulator) commit | commitdiff | tree | snapshot
2019-10-22 Artem ZhmurovRemove unnecessary CUDA stream synchronization calls commit | commitdiff | tree | snapshot
2019-10-22 Pascal MerzFix stop condition handling (modular simulator) commit | commitdiff | tree | snapshot
2019-10-22 Pascal MerzFix signal propagation (modular simulator) commit | commitdiff | tree | snapshot
2019-10-22 ejjordanRemove unused functions from gmxpreprocess commit | commitdiff | tree | snapshot
2019-10-22 Artem ZhmurovRename havePositionRestraints(...) to haveRestraints... commit | commitdiff | tree | snapshot
2019-10-22 Berk HessRequire -ei for essential dynamics commit | commitdiff | tree | snapshot
2019-10-22 Christian BlauFix nst in density-fitting module commit | commitdiff | tree | snapshot
2019-10-22 Pascal MerzFix DomDec step (modular simulator) commit | commitdiff | tree | snapshot
2019-10-22 Pascal MerzFix PmeLoadBalanceHelper initialization (modular simulator) commit | commitdiff | tree | snapshot
2019-10-22 ejjordanRemove unused function generate_excls and make clean_ex... commit | commitdiff | tree | snapshot
2019-10-21 Szilárd PállRemove unsupported configs from the gpuupdate matrix commit | commitdiff | tree | snapshot
2019-10-21 Szilárd PállOverride GMX_GPU_DD_COMMS if nonbondeds are off commit | commitdiff | tree | snapshot
2019-10-21 Artem ZhmurovUpdate the copyright message commit | commitdiff | tree | snapshot
2019-10-21 Artem ZhmurovAdd environment variable that changes the meaning of... commit | commitdiff | tree | snapshot
2019-10-21 Alan GrayGPU Coordinate PME/PP Communications commit | commitdiff | tree | snapshot
2019-10-21 M. Eric IrrgangAdd trajectory output to mdrun operation. commit | commitdiff | tree | snapshot
2019-10-18 Alan GrayGPU Receive for PME/PP GPU Force Communications commit | commitdiff | tree | snapshot
2019-10-18 Szilárd PállAdd strict assertions on x synchronizer in PME commit | commitdiff | tree | snapshot
2019-10-18 Christian BlauManual entry and .mdp option for adaptive force scaling commit | commitdiff | tree | snapshot
2019-10-18 Szilárd PállFix genion clang-8 warning commit | commitdiff | tree | snapshot
2019-10-18 Christian Blaugenion: prohibit ion placement close to non-solvent commit | commitdiff | tree | snapshot
2019-10-18 Paul BauerUse clang-tidy-8 commit | commitdiff | tree | snapshot
2019-10-18 Artem ZhmurovRemove excessive H2D and D2H coordinates copies when... commit | commitdiff | tree | snapshot
2019-10-18 Berk HessUpdate grompp cutoff-scheme warnings commit | commitdiff | tree | snapshot
2019-10-18 Christian BlauBasic refactoring genion and adding test commit | commitdiff | tree | snapshot
2019-10-18 Artem ZhmurovRemove excessive H2D and D2H copies of velocities when... commit | commitdiff | tree | snapshot
2019-10-18 Christian BlauAdaptive force scaling for densityfitting commit | commitdiff | tree | snapshot
2019-10-17 Szilárd PállFix clang-tidy warnings in gpuhaloexchange_impl.cuh commit | commitdiff | tree | snapshot
2019-10-17 Szilárd PállEliminate spurious GPU->CPU copy commit | commitdiff | tree | snapshot
2019-10-17 Szilárd PállDisable GMX_GPU_PME_PP_COMMS if PME is not offloaded commit | commitdiff | tree | snapshot
2019-10-16 Christian BlauExponential moving average commit | commitdiff | tree | snapshot
2019-10-16 Szilárd PállFix initialization of field in PME data structure commit | commitdiff | tree | snapshot
2019-10-16 M. Eric IrrgangMinor tidying to mdrun.py commit | commitdiff | tree | snapshot
2019-10-16 M. Eric IrrgangMinor clean-up to gmxapi package. commit | commitdiff | tree | snapshot
2019-10-16 Artem ZhmurovLink GPU force producer and consumer tasks commit | commitdiff | tree | snapshot
2019-10-16 M. Eric IrrgangUpdate gmxapi.version module. commit | commitdiff | tree | snapshot
2019-10-16 Szilárd PállMake the wait on nonbonded GPU results conditional commit | commitdiff | tree | snapshot
2019-10-15 Szilárd PállTrigger synchronizer when local forces are ready commit | commitdiff | tree | snapshot
2019-10-15 Alan GrayPME/PP GPU Pimpl Class and GPU->CPU Communication for... commit | commitdiff | tree | snapshot
2019-10-15 Artem ZhmurovFix the single-GPU update-constraints commit | commitdiff | tree | snapshot
2019-10-15 M. Eric IrrgangFix logic error in StaticSourceManager intialization. commit | commitdiff | tree | snapshot
2019-10-15 Szilárd PállLink GPU coordinate producer and consumer tasks commit | commitdiff | tree | snapshot
2019-10-15 M. Eric IrrgangAdd note about libpython requirement to gmxapi install... commit | commitdiff | tree | snapshot
2019-10-15 M. Eric IrrgangAdd generic check for gmxapi support library to Python... commit | commitdiff | tree | snapshot
2019-10-15 Berk HessConst correctness for genhydro commit | commitdiff | tree | snapshot
2019-10-15 Paul BauerFix bug in preprocessing commit | commitdiff | tree | snapshot
2019-10-14 Artem ZhmurovAdd separate constructor to StatePropagatorDataGpu... commit | commitdiff | tree | snapshot
2019-10-14 M. Eric IrrgangFix logic error in gmxapi.version.api_is_at_least(). commit | commitdiff | tree | snapshot
2019-10-13 Mark AbrahamEnsure environment variable use does not give warnings commit | commitdiff | tree | snapshot
2019-10-13 Szilárd PállEnable StatePropagatorGpuData for force transfers commit | commitdiff | tree | snapshot
2019-10-13 M. Eric IrrgangUpdate sample_restraint documentation entry points. commit | commitdiff | tree | snapshot
2019-10-13 Szilárd PállMove buffer ops / PME F reduction flags into StepWorkload commit | commitdiff | tree | snapshot
2019-10-13 M. Eric IrrgangTest float and int gmxapi parameter updates. commit | commitdiff | tree | snapshot
2019-10-13 M. Eric IrrgangUsability updates for gmxapi/docs Docker image. commit | commitdiff | tree | snapshot
2019-10-12 Artem ZhmurovCentralize management of forces ready on GPU event commit | commitdiff | tree | snapshot
2019-10-12 Artem ZhmurovChange copy mode to Async in PME only rank commit | commitdiff | tree | snapshot
2019-10-12 M. Eric IrrgangImprove parameter typing for gmxapi simulation paramete... commit | commitdiff | tree | snapshot
2019-10-12 Berk HessAdd class FixedCapacityVector commit | commitdiff | tree | snapshot
2019-10-12 Artem ZhmurovCentralize management of coordinates ready on GPU event commit | commitdiff | tree | snapshot
2019-10-11 Artem ZhmurovWrong locality was used when ignoring the PME force... commit | commitdiff | tree | snapshot
2019-10-11 Paul BauerAdd helper to reuse generated TPR files in testing commit | commitdiff | tree | snapshot
2019-10-10 Szilárd PállMigrate code to using SimulationWorkload flags commit | commitdiff | tree | snapshot
2019-10-10 Szilárd PállRemove incorrect GPU task dependency commit | commitdiff | tree | snapshot
2019-10-10 Szilárd PállFix conditions for building StatePropagatorDataGpu commit | commitdiff | tree | snapshot
2019-10-10 Szilárd PállConstruct a struct with development feature flags commit | commitdiff | tree | snapshot
2019-10-10 Szilárd PállPass list of EventSynchronizers to GPU reduction commit | commitdiff | tree | snapshot
2019-10-10 Paul BauerBasic population of simulation workload commit | commitdiff | tree | snapshot
2019-10-10 Artem ZhmurovAdd management for velocities and forces copy events... commit | commitdiff | tree | snapshot
2019-10-10 Szilárd PállAdd management for coordinates copy events into StatePr... commit | commitdiff | tree | snapshot
2019-10-09 Berk HessIncrease spc minimization test tolerance commit | commitdiff | tree | snapshot
2019-10-09 Berk HessFix harmless OpenMP write race commit | commitdiff | tree | snapshot
2019-10-09 Berk HessFix GPU atom data init timer issue commit | commitdiff | tree | snapshot
2019-10-09 Berk HessFix random energy and virial with PME on GPU on a PME... commit | commitdiff | tree | snapshot
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