| 2021-05-11 |
Andrey Alekseenko | Add SYCL implementation of X/V scale kernel
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| 2021-05-11 |
Andrey Alekseenko | Add SYCL implementation of GPU F buffer operations
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commit | commitdiff | tree |
| 2021-05-10 |
Andrey Alekseenko | Add SYCL implementation of GPU X buffer operations
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commit | commitdiff | tree |
| 2021-05-10 |
Andrey Alekseenko | Make GPU X buffer ops platform-agnostic
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commit | commitdiff | tree |
| 2021-05-10 |
Andrey Alekseenko | Fix shift_left/right function on hipSYCL
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commit | commitdiff | tree |
| 2021-05-10 |
Andrey Alekseenko | SYCL: Allow copying an uninitialized DeviceBuffer object
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commit | commitdiff | tree |
| 2021-05-05 |
Andrey Alekseenko | Make common GPU Force Reduction code backend-agnostic
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commit | commitdiff | tree |
| 2021-05-04 |
Andrey Alekseenko | Fix GCC-11 warning
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commit | commitdiff | tree |
| 2021-04-23 |
Andrey Alekseenko | Fix beningn GCC 10.2 Wstringop-truncation warnings
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commit | commitdiff | tree |
| 2021-04-22 |
Andrey Alekseenko | Fix buffer overrun when invalid value passed to numPbcDimensions
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commit | commitdiff | tree |
| 2021-04-15 |
Andrey Alekseenko | Ensure coordinates are copied for dipole moment calculation
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commit | commitdiff | tree |
| 2021-04-14 |
Andrey Alekseenko | Use host buffer instead of host accessors in SYCL LeapFrog
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commit | commitdiff | tree |
| 2021-04-14 |
Andrey Alekseenko | Fix misc-misplaced-const clang-tidy warning
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commit | commitdiff | tree |
| 2021-04-14 |
Andrey Alekseenko | Add GMX_GPU_SYCL_NO_SYNCHRONIZE environment variable
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| 2021-04-11 |
Andrey Alekseenko | Add GpuEventSynchronizer::isMarked to SYCL verion
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commit | commitdiff | tree |
| 2021-04-11 |
Andrey Alekseenko | Move ScalingMatrix to common GPU update code.
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commit | commitdiff | tree |
| 2021-04-02 |
Andrey Alekseenko | Ensure coordinates are copied for dipole moment calculation
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commit | commitdiff | tree |
| 2021-03-30 |
Andrey Alekseenko | Allow the use of only one backend at a time with SYCL...
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commit | commitdiff | tree |
| 2021-03-29 |
Andrey Alekseenko | Fix webpage build
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commit | commitdiff | tree |
| 2021-03-27 |
Andrey Alekseenko | Avoid enqueueing the same event multiple times in nbnxn_atom...
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commit | commitdiff | tree |
| 2021-03-24 |
Andrey Alekseenko | Unify nbnxn_gpu_init_x_to_nbat_x
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commit | commitdiff | tree |
| 2021-03-24 |
Andrey Alekseenko | Add missing GMX_ASSERT(haveCopiedXFromGpu)
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commit | commitdiff | tree |
| 2021-03-22 |
Andrey Alekseenko | Fix compiler and linter warnings
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commit | commitdiff | tree |
| 2021-03-22 |
Andrey Alekseenko | Remove incorrect assertion for GPU timing in SYCL
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commit | commitdiff | tree |
| 2021-03-19 |
Andrey Alekseenko | Store buffer without offset in GpuForceReduction::Impl...
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commit | commitdiff | tree |
| 2021-03-19 |
Andrey Alekseenko | Use DeviceBuffer<RVec> in GPU force reduction and PME...
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commit | commitdiff | tree |
| 2021-03-19 |
Andrey Alekseenko | Enable compiling LeapFrog with hipSYCL
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commit | commitdiff | tree |
| 2021-03-19 |
Andrey Alekseenko | Fix a warning from CUDA 10.1
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commit | commitdiff | tree |
| 2021-03-17 |
Andrey Alekseenko | Use DeviceBuffer in GPU update and NBNXM code
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commit | commitdiff | tree |
| 2021-03-12 |
Andrey Alekseenko | Add DeviceAccessor<T,read> ctor from const DeviceBuffer<T>
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commit | commitdiff | tree |
| 2021-03-11 |
Andrey Alekseenko | Disable GPU update in the presence of frozen atoms
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commit | commitdiff | tree |
| 2021-03-11 |
Andrey Alekseenko | Properly check for frozen atoms when disabling GPU...
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commit | commitdiff | tree |
| 2021-03-10 |
Andrey Alekseenko | Convert PmeGpu->kernelParams->atoms.d_forces to RVec
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commit | commitdiff | tree |
| 2021-03-10 |
Andrey Alekseenko | Revert "Wrap more device pointers in DeviceBuffer"...
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commit | commitdiff | tree |
| 2021-03-10 |
Andrey Alekseenko | Disable GPU update in the presence of frozen atoms
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commit | commitdiff | tree |
| 2021-03-10 |
Andrey Alekseenko | Wrap more device pointers in DeviceBuffer
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commit | commitdiff | tree |
| 2021-03-08 |
Andrey Alekseenko | Use map to speed up PreprocessingAtomTypes::atomTypeFromName
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commit | commitdiff | tree |
| 2021-03-08 |
Andrey Alekseenko | Fix "wait before marking" synchronization bug
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commit | commitdiff | tree |
| 2021-03-07 |
Andrey Alekseenko | Fix clang-tidy complaint failing our CI lint test
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commit | commitdiff | tree |
| 2021-03-05 |
Andrey Alekseenko | Fix typo introduced during nbfp_comb refactoring
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commit | commitdiff | tree |
| 2021-03-02 |
Andrey Alekseenko | Set up build with hipSYCL
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commit | commitdiff | tree |
| 2021-02-22 |
Andrey Alekseenko | Rename our SYCL aliases floatN to FloatN
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commit | commitdiff | tree |
| 2021-02-19 |
Andrey Alekseenko | Correct docs and add safeguard for non-pulsed electric...
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commit | commitdiff | tree |
| 2021-02-19 |
Andrey Alekseenko | Replace sqrt with std::sqrt in mdatoms.cpp
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commit | commitdiff | tree |
| 2021-02-18 |
Andrey Alekseenko | Make the use of GpuEventSynchronizer in SYCL conformant...
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commit | commitdiff | tree |
| 2021-02-18 |
Andrey Alekseenko | SYCL NBNXM offload support
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commit | commitdiff | tree |
| 2021-02-18 |
Andrey Alekseenko | Fix clang-8-cuda-10.0 container
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commit | commitdiff | tree |
| 2021-02-17 |
Andrey Alekseenko | Add -DGMX_SYCL_HIPSYCL cmake option
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commit | commitdiff | tree |
| 2021-02-16 |
Andrey Alekseenko | Fix clang-tidy-11 errors in NBNXM module, part 5
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commit | commitdiff | tree |
| 2021-02-16 |
Andrey Alekseenko | Add support for Clang-CUDA 11.x and a post-merge CI...
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commit | commitdiff | tree |
| 2021-02-16 |
Andrey Alekseenko | Add container with LLVM 11, CUDA 11.2.1, hipSYCL
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commit | commitdiff | tree |
| 2021-02-15 |
Andrey Alekseenko | Rework SYCL CMake machinery to be compatible with hipSYCL
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commit | commitdiff | tree |
| 2021-02-12 |
Andrey Alekseenko | Add gmx::isPowerOfTwo function
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commit | commitdiff | tree |
| 2021-02-11 |
Andrey Alekseenko | Fix clang-tidy-11 errors in NBNXM module, part 3
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commit | commitdiff | tree |
| 2021-02-11 |
Andrey Alekseenko | Safer handling of empty cells in Grid::sortColumnsCpuGeometry
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commit | commitdiff | tree |
| 2021-02-10 |
Andrey Alekseenko | Fix clang-tidy-11 errors in NBNXM module, part 4
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commit | commitdiff | tree |
| 2021-02-10 |
Andrey Alekseenko | Fix clang-tidy-11 errors in NBNXM module, part 1
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commit | commitdiff | tree |
| 2021-02-09 |
Andrey Alekseenko | SYCL compilation and code compatibility changes
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commit | commitdiff | tree |
| 2021-02-09 |
Andrey Alekseenko | Fix SYCL clearDeviceBufferAsync<float3>
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commit | commitdiff | tree |
| 2021-02-09 |
Andrey Alekseenko | Fix clang-tidy-11 errors in NBNXM module, part 2
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commit | commitdiff | tree |
| 2021-02-09 |
Andrey Alekseenko | dispatchTemplatedFunction: dispatch by bool
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commit | commitdiff | tree |
| 2021-02-08 |
Andrey Alekseenko | Disable FPE for SYCL builds
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commit | commitdiff | tree |
| 2021-02-07 |
Andrey Alekseenko | Replace custom implementations of GCD with std::gcd
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commit | commitdiff | tree |
| 2021-02-03 |
Andrey Alekseenko | Initialize rollingPruningNumParts in init_plist
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commit | commitdiff | tree |
| 2021-02-02 |
Andrey Alekseenko | Remove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc
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commit | commitdiff | tree |
| 2021-01-28 |
Andrey Alekseenko | Reintroduce CI job descriptions
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commit | commitdiff | tree |
| 2021-01-27 |
Andrey Alekseenko | SYCL: fix typo in a test and clean-up non-standard...
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commit | commitdiff | tree |
| 2021-01-25 |
Andrey Alekseenko | Update self-documentation in admin/git-pre-commit
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commit | commitdiff | tree |
| 2021-01-21 |
Andrey Alekseenko | Keep the number of tMPI ranks consistent with the number...
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commit | commitdiff | tree |
| 2021-01-09 |
Andrey Alekseenko | densityfit: Fix typo in use of iterators
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commit | commitdiff | tree |
| 2020-12-11 |
Andrey Alekseenko | Update instructions in containers.rst
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commit | commitdiff | tree |
| 2020-12-09 |
Andrey Alekseenko | Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels
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commit | commitdiff | tree |
| 2020-11-11 |
Andrey Alekseenko | Make eelType and evdwType scoped enums, + cleanup
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commit | commitdiff | tree |
| 2020-11-10 |
Andrey Alekseenko | Fix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin...
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commit | commitdiff | tree |
| 2020-11-09 |
Andrey Alekseenko | Add SYCL implementation of LeapFrogGpu
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commit | commitdiff | tree |
| 2020-11-09 |
Andrey Alekseenko | Fix intemittent MdrunIOTests segfault
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commit | commitdiff | tree |
| 2020-11-06 |
Andrey Alekseenko | Suggest environment variable to limit visible SYCL...
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commit | commitdiff | tree |
| 2020-11-05 |
Andrey Alekseenko | Slightly refactor AmdZen1 detection code
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commit | commitdiff | tree |
| 2020-11-02 |
Andrey Alekseenko | Rework handling of PATH-like variables in GMXRC.bash/zsh
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commit | commitdiff | tree |
| 2020-10-30 |
Andrey Alekseenko | Rework handling of PATH-like variables in GMXRC.bash/zsh
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commit | commitdiff | tree |
| 2020-10-29 |
Andrey Alekseenko | Narrow-down Intel-specific #ifdef's
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commit | commitdiff | tree |
| 2020-10-28 |
Andrey Alekseenko | Make dispatchTemplatedFunction compatible with MSVC
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commit | commitdiff | tree |
| 2020-10-28 |
Andrey Alekseenko | Add dispatchTemplatedFunction
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commit | commitdiff | tree |
| 2020-10-22 |
Andrey Alekseenko | TrajectoryElement: initialize and rename logWritingStep_
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commit | commitdiff | tree |
| 2020-10-21 |
Andrey Alekseenko | Revert "densityfit: Fix inconsistent use of iterators"
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commit | commitdiff | tree |
| 2020-10-21 |
Andrey Alekseenko | densityfit: Fix inconsistent use of iterators
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commit | commitdiff | tree |
| 2020-10-19 |
Andrey Alekseenko | Fix random doxygen warnings and typos
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commit | commitdiff | tree |
| 2020-10-15 |
Andrey Alekseenko | Increase tolerances for NBlibTest.SpcMethanolForcesAreCorrec...
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commit | commitdiff | tree |
| 2020-10-14 |
Andrey Alekseenko | Add static constexpr members to naming style guide
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commit | commitdiff | tree |
| 2020-10-14 |
Andrey Alekseenko | Revert "CUDA nightly fail: Dirty hack"
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commit | commitdiff | tree |
| 2020-10-09 |
Andrey Alekseenko | api/nblib/tests/integrator.cpp: Minor changes
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commit | commitdiff | tree |
| 2020-10-09 |
Andrey Alekseenko | Try to fix the nightly clang-tidy-9 build
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commit | commitdiff | tree |
| 2020-10-08 |
Andrey Alekseenko | NBlibTest/IntegratorWorks: Initialize x's and v's
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commit | commitdiff | tree |
| 2020-10-08 |
Andrey Alekseenko | Add explicit types to NB kernel type enums
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commit | commitdiff | tree |
| 2020-10-08 |
Andrey Alekseenko | Set CUDA hardware constants for CC 7.5, 8.6
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commit | commitdiff | tree |
| 2020-10-08 |
Andrey Alekseenko | Device management: Add SYCL GpuEventSynchronizer
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commit | commitdiff | tree |
| 2020-10-08 |
Andrey Alekseenko | Activate SYCL build on CI
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commit | commitdiff | tree |
| 2020-10-07 |
Andrey Alekseenko | Add GpuRegionTimer for SYCL
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commit | commitdiff | tree |
| 2020-10-07 |
Andrey Alekseenko | Make LeapFrogGpu less tied to CUDA
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commit | commitdiff | tree |
| 2020-10-07 |
Andrey Alekseenko | mdlib/tests/leapfrog: Make GPU tests more platform...
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