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Update device detection code for hipSYCL
2021-06-18
Andrey Alekseenko
Update device detection code for hipSYCL
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2021-06-17
Andrey Alekseenko
Fix clang-format in src/gromacs/fft/fft_mkl.cpp
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2021-06-17
Andrey Alekseenko
SYCL: Reduce the number of atomic ops in NBNXM fShift...
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2021-06-17
Andrey Alekseenko
Improve hipSYCL GpuEventSynchronizer implementation
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2021-06-11
Andrey Alekseenko
SYCL: Shorten mangled kernel name types
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2021-06-09
Andrey Alekseenko
Remove some unused-but-set variables
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2021-06-09
Andrey Alekseenko
Bump hipSYCL version in the CI container
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2021-06-08
Andrey Alekseenko
Fix clang-tidy complaints
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2021-06-07
Andrey Alekseenko
Add SYCL-related information to the mdrun version header
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2021-06-02
Andrey Alekseenko
SYCL: Update env. vars to select GPUs
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2021-06-01
Andrey Alekseenko
Mark a variable as unused in non-MPI build
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2021-05-31
Andrey Alekseenko
Fix one more missing template declaration
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2021-05-31
Andrey Alekseenko
Add nightly CI test on OneAPI + Intel GPU
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2021-05-30
Andrey Alekseenko
Disable false-positive warnings for ICPX 2021.2.0
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2021-05-19
Andrey Alekseenko
Support GPU update without constraints
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2021-05-18
Andrey Alekseenko
Fix CMake 3.20 warnings when compiling with IntelLLVM
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2021-05-18
Andrey Alekseenko
Remove unused StatisticsStatus values
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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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2021-05-10
Andrey Alekseenko
Add SYCL implementation of GPU X buffer operations
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2021-05-10
Andrey Alekseenko
Make GPU X buffer ops platform-agnostic
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2021-05-10
Andrey Alekseenko
Fix shift_left/right function on hipSYCL
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2021-05-10
Andrey Alekseenko
SYCL: Allow copying an uninitialized DeviceBuffer object
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2021-05-05
Andrey Alekseenko
Make common GPU Force Reduction code backend-agnostic
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2021-05-04
Andrey Alekseenko
Fix GCC-11 warning
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2021-04-23
Andrey Alekseenko
Fix beningn GCC 10.2 Wstringop-truncation warnings
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2021-04-22
Andrey Alekseenko
Fix buffer overrun when invalid value passed to numPbcDimensions
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2021-04-15
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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2021-04-14
Andrey Alekseenko
Use host buffer instead of host accessors in SYCL LeapFrog
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2021-04-14
Andrey Alekseenko
Fix misc-misplaced-const clang-tidy warning
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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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2021-04-11
Andrey Alekseenko
Move ScalingMatrix to common GPU update code.
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2021-04-02
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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2021-03-30
Andrey Alekseenko
Allow the use of only one backend at a time with SYCL...
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2021-03-29
Andrey Alekseenko
Fix webpage build
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2021-03-27
Andrey Alekseenko
Avoid enqueueing the same event multiple times in nbnxn_atom...
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2021-03-24
Andrey Alekseenko
Unify nbnxn_gpu_init_x_to_nbat_x
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2021-03-24
Andrey Alekseenko
Add missing GMX_ASSERT(haveCopiedXFromGpu)
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2021-03-22
Andrey Alekseenko
Fix compiler and linter warnings
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2021-03-22
Andrey Alekseenko
Remove incorrect assertion for GPU timing in SYCL
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2021-03-19
Andrey Alekseenko
Store buffer without offset in GpuForceReduction::Impl...
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2021-03-19
Andrey Alekseenko
Use DeviceBuffer<RVec> in GPU force reduction and PME...
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2021-03-19
Andrey Alekseenko
Enable compiling LeapFrog with hipSYCL
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2021-03-19
Andrey Alekseenko
Fix a warning from CUDA 10.1
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2021-03-17
Andrey Alekseenko
Use DeviceBuffer in GPU update and NBNXM code
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2021-03-12
Andrey Alekseenko
Add DeviceAccessor<T,read> ctor from const DeviceBuffer<T>
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2021-03-11
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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2021-03-11
Andrey Alekseenko
Properly check for frozen atoms when disabling GPU...
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2021-03-10
Andrey Alekseenko
Convert PmeGpu->kernelParams->atoms.d_forces to RVec
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2021-03-10
Andrey Alekseenko
Revert "Wrap more device pointers in DeviceBuffer"...
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2021-03-10
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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2021-03-10
Andrey Alekseenko
Wrap more device pointers in DeviceBuffer
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2021-03-08
Andrey Alekseenko
Use map to speed up PreprocessingAtomTypes::atomTypeFromName
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2021-03-08
Andrey Alekseenko
Fix "wait before marking" synchronization bug
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2021-03-07
Andrey Alekseenko
Fix clang-tidy complaint failing our CI lint test
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2021-03-05
Andrey Alekseenko
Fix typo introduced during nbfp_comb refactoring
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2021-03-02
Andrey Alekseenko
Set up build with hipSYCL
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2021-02-22
Andrey Alekseenko
Rename our SYCL aliases floatN to FloatN
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2021-02-19
Andrey Alekseenko
Correct docs and add safeguard for non-pulsed electric...
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2021-02-19
Andrey Alekseenko
Replace sqrt with std::sqrt in mdatoms.cpp
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2021-02-18
Andrey Alekseenko
Make the use of GpuEventSynchronizer in SYCL conformant...
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2021-02-18
Andrey Alekseenko
SYCL NBNXM offload support
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2021-02-18
Andrey Alekseenko
Fix clang-8-cuda-10.0 container
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2021-02-17
Andrey Alekseenko
Add -DGMX_SYCL_HIPSYCL cmake option
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2021-02-16
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 5
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2021-02-16
Andrey Alekseenko
Add support for Clang-CUDA 11.x and a post-merge CI...
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2021-02-16
Andrey Alekseenko
Add container with LLVM 11, CUDA 11.2.1, hipSYCL
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2021-02-15
Andrey Alekseenko
Rework SYCL CMake machinery to be compatible with hipSYCL
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2021-02-12
Andrey Alekseenko
Add gmx::isPowerOfTwo function
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2021-02-11
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 3
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2021-02-11
Andrey Alekseenko
Safer handling of empty cells in Grid::sortColumnsCpuGeometry
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2021-02-10
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 4
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2021-02-10
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 1
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2021-02-09
Andrey Alekseenko
SYCL compilation and code compatibility changes
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2021-02-09
Andrey Alekseenko
Fix SYCL clearDeviceBufferAsync<float3>
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2021-02-09
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 2
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2021-02-09
Andrey Alekseenko
dispatchTemplatedFunction: dispatch by bool
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2021-02-08
Andrey Alekseenko
Disable FPE for SYCL builds
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2021-02-07
Andrey Alekseenko
Replace custom implementations of GCD with std::gcd
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2021-02-03
Andrey Alekseenko
Initialize rollingPruningNumParts in init_plist
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2021-02-02
Andrey Alekseenko
Remove deprecated env. vars GMX_OCL_NB_ANA_EWALD etc
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2021-01-28
Andrey Alekseenko
Reintroduce CI job descriptions
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2021-01-27
Andrey Alekseenko
SYCL: fix typo in a test and clean-up non-standard...
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2021-01-25
Andrey Alekseenko
Update self-documentation in admin/git-pre-commit
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2021-01-21
Andrey Alekseenko
Keep the number of tMPI ranks consistent with the number...
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2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
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2020-12-11
Andrey Alekseenko
Update instructions in containers.rst
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2020-12-09
Andrey Alekseenko
Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels
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2020-11-11
Andrey Alekseenko
Make eelType and evdwType scoped enums, + cleanup
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2020-11-10
Andrey Alekseenko
Fix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin...
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2020-11-09
Andrey Alekseenko
Add SYCL implementation of LeapFrogGpu
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2020-11-09
Andrey Alekseenko
Fix intemittent MdrunIOTests segfault
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2020-11-06
Andrey Alekseenko
Suggest environment variable to limit visible SYCL...
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2020-11-05
Andrey Alekseenko
Slightly refactor AmdZen1 detection code
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2020-11-02
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-30
Andrey Alekseenko
Rework handling of PATH-like variables in GMXRC.bash/zsh
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2020-10-29
Andrey Alekseenko
Narrow-down Intel-specific #ifdef's
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2020-10-28
Andrey Alekseenko
Make dispatchTemplatedFunction compatible with MSVC
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2020-10-28
Andrey Alekseenko
Add dispatchTemplatedFunction
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