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alexxy/gromacs.git
2020-09-15 Erik LindahlEnable GMX_GPU=SYCL compiles commit | commitdiff | tree | snapshot
2020-09-15 Paul BauerFix missing installed files for OpenCL PME commit | commitdiff | tree | snapshot
2020-09-15 Christian BlauAll coordinates in the density-guided-simulation group... commit | commitdiff | tree | snapshot
2020-09-15 Berk HessFix task assignment with multiruns commit | commitdiff | tree | snapshot
2020-09-15 Erik LindahlFix minor warnings noticed by Intel compilers commit | commitdiff | tree | snapshot
2020-09-15 Alan GrayPass devFlags into createSimulationWorkload replacing... commit | commitdiff | tree | snapshot
2020-09-15 Artem ZhmurovFix VSite out of range error message commit | commitdiff | tree | snapshot
2020-09-14 M. Eric IrrgangCreate and use SimulationInput module. commit | commitdiff | tree | snapshot
2020-09-14 Artem ZhmurovUse common device context header for OpenCL commit | commitdiff | tree | snapshot
2020-09-14 M. Eric IrrgangRefine the CMakeLists.txt for MPI gmxapi tests. commit | commitdiff | tree | snapshot
2020-09-13 Berk HessDecouple nsttcouple and nstpcouple from nstlist commit | commitdiff | tree | snapshot
2020-09-12 Mark AbrahamFix GPU device info broadcast with MPI commit | commitdiff | tree | snapshot
2020-09-11 ejjordanMove src/api cmake logic into src/api cmake file commit | commitdiff | tree | snapshot
2020-09-11 Paul BauerRemove leftover data after refactoring commit | commitdiff | tree | snapshot
2020-09-11 Paul BauerFix doxygen for unused parameters. commit | commitdiff | tree | snapshot
2020-09-11 Artem ZhmurovDefine stubs for GPU data structures in SYCL to make... commit | commitdiff | tree | snapshot
2020-09-11 Paul BauerForce use of Python3 in Doxygen CMakeFiles commit | commitdiff | tree | snapshot
2020-09-10 Christian BlauSimplify and fix how lambda values are set commit | commitdiff | tree | snapshot
2020-09-10 Roland SchulzFix Visual Studio build commit | commitdiff | tree | snapshot
2020-09-10 Roland SchulzSimpify CheckpointData commit | commitdiff | tree | snapshot
2020-09-10 Paul BauerMinor fix to the printout for regtest builds commit | commitdiff | tree | snapshot
2020-09-10 Artem ZhmurovUse common device context header for OpenCL commit | commitdiff | tree | snapshot
2020-09-10 Berk HessAdd angles to ListedForces selections commit | commitdiff | tree | snapshot
2020-09-10 Artem ZhmurovUse device information object instead of id when perfor... commit | commitdiff | tree | snapshot
2020-09-10 Berk HessFix memory corruption with strings in grompp commit | commitdiff | tree | snapshot
2020-09-10 Joe JordanReplace GMX_ASSERT with assert in vectypes.h commit | commitdiff | tree | snapshot
2020-09-10 Artem ZhmurovUnify more functions in CUDA and OpenCL implementations... commit | commitdiff | tree | snapshot
2020-09-09 M. Eric IrrgangExplicitly include STL headers used in test. commit | commitdiff | tree | snapshot
2020-09-09 Artem ZhmurovRestore GMX_FORCE_UPDATE_DEFAULT_GPU environment varibl... commit | commitdiff | tree | snapshot
2020-09-08 Alan GrayBug fix in call to deviceStreamManager constructor commit | commitdiff | tree | snapshot
2020-09-08 Andrey AlekseenkoFix clang-tidy warning commit | commitdiff | tree | snapshot
2020-09-08 Andrey AlekseenkoFix "GPU detection deactivated" message when it in... commit | commitdiff | tree | snapshot
2020-09-08 Pascal MerzMake legacy energy elements use CheckpointData commit | commitdiff | tree | snapshot
2020-09-08 Christian BlauAllow density-guided simulations to translate structure commit | commitdiff | tree | snapshot
2020-09-08 Pascal MerzRemove dependency of EnergyData on t_state commit | commitdiff | tree | snapshot
2020-09-08 Paul BauerMove densityfitting to its own directory commit | commitdiff | tree | snapshot
2020-09-07 Paul BauerFix output string for GPU support commit | commitdiff | tree | snapshot
2020-09-07 Christian BlauFix clang-format failure in coordinatetransformation.h commit | commitdiff | tree | snapshot
2020-09-07 Pascal MerzMake EnergyOutput::addDataAtEnergyStep independent... commit | commitdiff | tree | snapshot
2020-09-07 Artem ZhmurovRemove in-body comment from init_forcerec(...) function commit | commitdiff | tree | snapshot
2020-09-07 Artem ZhmurovFix clang-format commit | commitdiff | tree | snapshot
2020-09-07 M. Eric IrrgangReplace filename-based initialization functions. commit | commitdiff | tree | snapshot
2020-09-07 Christian BlauImplement affine coordinate transformation commit | commitdiff | tree | snapshot
2020-09-07 Artem ZhmurovAccess the device status directly, remove the getter commit | commitdiff | tree | snapshot
2020-09-06 Pascal MerzPrepare legacy checkpoint for modular simulator checkpo... commit | commitdiff | tree | snapshot
2020-09-06 Pascal MerzModular simulator: Simplify velocity update dispatch commit | commitdiff | tree | snapshot
2020-09-04 Christian BlauString to array conversion functions commit | commitdiff | tree | snapshot
2020-09-04 Pascal MerzIntroduce CheckpointData commit | commitdiff | tree | snapshot
2020-09-03 Pascal MerzRemove unnecessary friend declaration commit | commitdiff | tree | snapshot
2020-09-03 Magnus LundborgPrint lambda state to log file if using AWH for FEP. commit | commitdiff | tree | snapshot
2020-09-03 Alan GrayFix bug it GPU halo exchange initialization for continu... commit | commitdiff | tree | snapshot
2020-09-03 Pascal MerzMake dd_collect_vec independent of t_state commit | commitdiff | tree | snapshot
2020-09-02 Berk HessMove listed and wall forces out of do_force_lowlevel() commit | commitdiff | tree | snapshot
2020-09-02 Berk HessEnable splitting of listed interaction calculation commit | commitdiff | tree | snapshot
2020-09-02 Gilles GouaillardetFix improved SIMD angles() commit | commitdiff | tree | snapshot
2020-08-31 Paul BauerMerge branch 'release-2020' into master commit | commitdiff | tree | snapshot
2020-08-28 Berk HessAdd SIMD version of harmonic bonds commit | commitdiff | tree | snapshot
2020-08-27 Alan GrayAvoid seg fault when PME-PP GPU comm flag is used in... commit | commitdiff | tree | snapshot
2020-08-27 M. Eric IrrgangClarify t_inputrec allocation logic in runner.cpp. commit | commitdiff | tree | snapshot
2020-08-27 M. Eric IrrgangUse a heap object for inputrec in gmx::Mdrunner::mdrunn... commit | commitdiff | tree | snapshot
2020-08-27 Berk HessAdd ForceBuffers class commit | commitdiff | tree | snapshot
2020-08-26 Mark AbrahamPermit build with CUDA 11.0 commit | commitdiff | tree | snapshot
2020-08-26 Gilles Gouaillardetfix check_assign_interactions_atom() commit | commitdiff | tree | snapshot
2020-08-25 Magnus LundborgAvoid log(0) if probability is too low commit | commitdiff | tree | snapshot
2020-08-24 Artem ZhmurovMove GPU devices management into hardware subfolder commit | commitdiff | tree | snapshot
2020-08-21 M. Eric IrrgangAccept Python versions higher than 3.8. commit | commitdiff | tree | snapshot
2020-08-21 M. Eric IrrgangRemove conditional for CMake < 3.12. commit | commitdiff | tree | snapshot
2020-08-20 Magnus LundborgMake it possible to use FEP lambda states as a reaction... commit | commitdiff | tree | snapshot
2020-08-20 Erik LindahlEnable CI testing of OpenAPI / OpenCL commit | commitdiff | tree | snapshot
2020-08-20 Alan GrayFix bug in Lincs GPU setup commit | commitdiff | tree | snapshot
2020-08-18 M. Eric IrrgangAllow more granularity for public interfaces in build... commit | commitdiff | tree | snapshot
2020-08-17 Pascal MerzUse proper doxygen tags in modular simulator commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamAllow simpler use of scripted container builds commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamRestore use of CUDA 11.0 in CI commit | commitdiff | tree | snapshot
2020-08-17 Paul BauerFix clang-format commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamBuild fewer unnecessary SIMD kernels in CI commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamSupport oneAPI in gitlab CI commit | commitdiff | tree | snapshot
2020-08-17 Paul BauerReduce artifact size commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamStopped using images in biophysics Docker repository commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamAvoid builds with RelWithDebInfo commit | commitdiff | tree | snapshot
2020-08-17 Mark AbrahamFix isHostMemoryPinned for changes in CUDA 11.0 commit | commitdiff | tree | snapshot
2020-08-16 Pascal MerzModular simulator: Don't wrap std::function in unique_ptr commit | commitdiff | tree | snapshot
2020-08-14 Berk HessAdd SIMD bonded tests and improve SIMD angles() commit | commitdiff | tree | snapshot
2020-08-14 Artem ZhmurovFix DeviceStreamManager tests commit | commitdiff | tree | snapshot
2020-08-14 Pascal MerzIntroduce flexible ModularSimulatorAlgorithmBuilder... commit | commitdiff | tree | snapshot
2020-08-13 Berk HessAdd new FEP perturbation check functions commit | commitdiff | tree | snapshot
2020-08-13 Erik LindahlCMake SYCL & Intel OpenMP handling commit | commitdiff | tree | snapshot
2020-08-13 Christian BlauRemove superfluous math utility functions commit | commitdiff | tree | snapshot
2020-08-12 Mark AbrahamRevert to CUDA 10 image for CI commit | commitdiff | tree | snapshot
2020-08-12 Jeff Hammondimplement AVX-512 second FMA detection commit | commitdiff | tree | snapshot
2020-08-12 Berk HessFix virtual site vsiten indexing bug commit | commitdiff | tree | snapshot
2020-08-10 Christian BlauMove density fitting checkpointing into state commit | commitdiff | tree | snapshot
2020-08-08 Mark AbrahamFix typo in docs commit | commitdiff | tree | snapshot
2020-08-07 Christian BlauFixed the mis-fix commit | commitdiff | tree | snapshot
2020-08-07 Pascal MerzIntroduce GlobalCommunicationHelper commit | commitdiff | tree | snapshot
2020-08-07 Mark AbrahamFix release build warning commit | commitdiff | tree | snapshot
2020-08-07 Alan GrayRevert "Modernize STL usage" for fixedCapacityVector commit | commitdiff | tree | snapshot
2020-08-07 Berk HessAdd accumulation checks to ForeignLambdaTerms commit | commitdiff | tree | snapshot
2020-08-07 Pascal MerzImprove modular simulator builders commit | commitdiff | tree | snapshot
2020-08-07 Pascal MerzSeparate ISimulator interface and data commit | commitdiff | tree | snapshot
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