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alexxy/gromacs.git
2020-09-24 Paul BauerAllow deployment of nightly webpage to server commit | commitdiff | tree | snapshot
2020-09-24 Szilárd PállImprove OpenCL log/error reporting commit | commitdiff | tree | snapshot
2020-09-23 Andrey AlekseenkoFix false-positives in checkDeviceBuffer for OpenCL commit | commitdiff | tree | snapshot
2020-09-23 Mark AbrahamReport name of missing OpenCL kernels commit | commitdiff | tree | snapshot
2020-09-23 Pascal MerzAccess write checkpoint functionality directly commit | commitdiff | tree | snapshot
2020-09-23 Pascal MerzImplement Berendsen thermostat for modular simulator commit | commitdiff | tree | snapshot
2020-09-23 Mark AbrahamPermit comparison of only first frames commit | commitdiff | tree | snapshot
2020-09-23 Alan GrayAdd regression tests for gpucomm paths commit | commitdiff | tree | snapshot
2020-09-22 Mark AbrahamSplit mdrun-test commit | commitdiff | tree | snapshot
2020-09-22 Andrey AlekseenkoDraft: Fix compilation commit | commitdiff | tree | snapshot
2020-09-22 Paul BauerMake Oneapi use CCache again commit | commitdiff | tree | snapshot
2020-09-22 Christian BlauNelder-Mead downhill simplex optimisation commit | commitdiff | tree | snapshot
2020-09-21 Pascal MerzCheckpointdata DD followup commit | commitdiff | tree | snapshot
2020-09-21 Mark AbrahamWrong logic was used commit | commitdiff | tree | snapshot
2020-09-21 Gilles Gouaillardetsimd/impl_none: add missing macros commit | commitdiff | tree | snapshot
2020-09-21 Paul BauerFix script building all CI containers and add gcovr commit | commitdiff | tree | snapshot
2020-09-21 Paul BauerAdd OpenSSH to docs build images commit | commitdiff | tree | snapshot
2020-09-21 Magnus LundborgAWH avoid constructors only differing in parameter... commit | commitdiff | tree | snapshot
2020-09-21 Artem ZhmurovDo not run PinnedMemoryCheckerTest when there are no... commit | commitdiff | tree | snapshot
2020-09-21 Artem ZhmurovMove the message to the deprEcation-policy file commit | commitdiff | tree | snapshot
2020-09-20 Andrey AlekseenkoAdd NVIDIA GPU compatibility check, following issue... commit | commitdiff | tree | snapshot
2020-09-20 Artem ZhmurovSet active device when the device stream manager is... commit | commitdiff | tree | snapshot
2020-09-20 Artem ZhmurovAllow using old environment variables, but print deprec... commit | commitdiff | tree | snapshot
2020-09-18 Pascal MerzRefactor v-rescale thermostat to allow for other algorithms commit | commitdiff | tree | snapshot
2020-09-18 M. Eric IrrgangImprove naming and docs. commit | commitdiff | tree | snapshot
2020-09-18 Berk HessRemove cutoff_scheme from t_forcerec and interaction_co... commit | commitdiff | tree | snapshot
2020-09-18 M. Eric IrrgangDocument a Mdrunner::BuilderImplementation member. commit | commitdiff | tree | snapshot
2020-09-17 Berk HessMove bNonbonded flag from t_forcerec to SimulationWorkload commit | commitdiff | tree | snapshot
2020-09-17 Pascal MerzRename VRescaleThermostat to VelocityScalingTemperature... commit | commitdiff | tree | snapshot
2020-09-17 Artem ZhmurovRemove the CPU hardware context from the general list... commit | commitdiff | tree | snapshot
2020-09-16 Berk HessRemove unnecessary condition in DD force buffer resizing commit | commitdiff | tree | snapshot
2020-09-16 Mark AbrahamActivate AMD OpenCL build in release matrix commit | commitdiff | tree | snapshot
2020-09-16 Sebastian KellerReduce transitive dependencies in arrayref.h commit | commitdiff | tree | snapshot
2020-09-16 Christian BlauExtend user docs on affine transformations for densities commit | commitdiff | tree | snapshot
2020-09-16 Pascal MerzImplement modular checkpointing commit | commitdiff | tree | snapshot
2020-09-15 Artem ZhmurovUse common device context header for OpenCL commit | commitdiff | tree | snapshot
2020-09-15 Paul BauerBreak off some tests from mdrun tests commit | commitdiff | tree | snapshot
2020-09-15 M. Eric IrrgangRemove outdated workaround. commit | commitdiff | tree | snapshot
2020-09-15 Berk HessOnly extend Ewald table when necessary commit | commitdiff | tree | snapshot
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
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