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Merge release-2021 into master
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-10-18
Andrey Alekseenko
Disable PME Mixed mode with FEP
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2021-10-14
Andrey Alekseenko
Improve stability of ContinuationIsExact tests
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2021-10-13
Andrey Alekseenko
Fix fft/CMakeLists when compiling with hipSYCL
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2021-10-13
Mark Abraham
Implement PME solve in SYCL
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2021-10-13
Andrey Alekseenko
Fix clang-tidy complaints
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2021-10-12
Andrey Alekseenko
Stop timers in GpuForceReduction with no atoms
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2021-10-11
Berk Hess
Fix issues in AWH BiasSharing test
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2021-10-11
Andrey Alekseenko
Reduce noise in CI logs from the "for" loop
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2021-10-06
Andrey Alekseenko
Fix misc-misplaced-const and unused-parameter warnings
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2021-10-06
Artem Zhmurov
Add constraints test with multiple molecules
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2021-10-06
Andrey Alekseenko
Fix SYCL LINCS kernel
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2021-10-05
Gaurav Garg
Fix force reduction dependencies with process-MPI and...
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2021-10-01
Roland Schulz
SYCL: remove (un)flatten
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2021-09-30
Andrey Alekseenko
Fix clang format and suppres clang lint warning
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2021-09-29
Alan Gray
Avoid MPI sync for PME force sender GPU scheduling...
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2021-09-27
Szilárd Páll
Fix stepWork.useGpuXHalo on search steps
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2021-09-27
Berk Hess
Use term "collective variable" in manual
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2021-09-24
Mark Abraham
Remove unused declaration of function
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2021-09-23
Mark Abraham
Initialize t_inputrec properly
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2021-09-22
ejjordan
Various minor nblib updates
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2021-09-22
Mark Abraham
Remove ResidueTypeMap dependency from gmx chi
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2021-09-21
Andrey Alekseenko
Fix compilation with oneAPI 2021.2 and earlier
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2021-09-21
Andrey Alekseenko
Fix rare UB / assertion failure in MdlibUnitTest
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2021-09-16
Andrey Alekseenko
Minor fixes to comments and Doxygen
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2021-09-16
Artem Zhmurov
Miscellaneous doxygen fixes
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2021-09-16
Artem Zhmurov
Use a pointer to kernel parameters instead of a reference
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-09-14
Mark Abraham
Clang-format
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2021-09-10
Mark Abraham
Word SIMD report better
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2021-09-10
Andrey Alekseenko
Fix misc-misplaced-const clang-tidy warning
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2021-09-09
Andrey Alekseenko
Minor improvements to SYCL utils and related clean-up
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2021-09-09
Andrey Alekseenko
Fix typo in selectSpreadKernelPtr causing wrong kernel...
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2021-09-08
Gaurav Garg
Redesign GPU FFT abstraction
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2021-08-28
Andrey Alekseenko
Get rid of sycl::buffer::reinterpret
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2021-08-26
Artem Zhmurov
Make the output of the constraints tests readable
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2021-08-20
Mark Abraham
Simplify gmx chi
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2021-08-19
Andrey Alekseenko
Revert "Add workaround for CorrelationsTest with Intel...
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2021-08-19
Paul Bauer
Fix stale link in warning message.
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2021-08-19
Szilárd Páll
Add separate PME rank SimluationWorkload flags
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-18
Andrey Alekseenko
Fix compiler warnings introduced in 8f6ea9eb6c (!1865)
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2021-08-18
Andrey Alekseenko
GpuEventSynchronizer: extract backend-specific functionality
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2021-08-17
Mark Abraham
Update GPU CI configuration
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2021-08-16
Mark Abraham
Remove support for Python 3.6
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2021-08-15
Artem Zhmurov
Do not allow AtomLocality::All for coordinates and...
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2021-08-13
Dmitry Morozov
Fix MSVC error in toppush.cpp
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2021-08-13
Mark Abraham
Provide better defaults for GMX_GPU_NB_CLUSTER_SIZE...
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2021-08-12
Mark Abraham
Fix bugs in gmx chi and gmx angle
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2021-08-11
Andrey Alekseenko
Fix few issues with open-source Intel LLVM (Clang 13)
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2021-08-11
Andrey Alekseenko
Add hipSYCL sanity check
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2021-08-09
Artem Zhmurov
Add SYCL SETTLE kernel
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2021-08-09
Andrey Alekseenko
Only enable GPU FFT test for build supporting it
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2021-08-07
Mark Abraham
Avoid expensive atom-type lookups in grompp
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2021-08-04
Andrey Alekseenko
Remove leftover licenses for optional and string_view
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2021-07-28
Mark Abraham
Optimize grompp VDW parameter-generation allocations
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2021-07-09
Andrey Alekseenko
Fix Doxygen issues introduced in 997d9e02 (MR !1783)
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2021-06-30
Mark Abraham
Test with newer compilers in CI
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2021-06-30
Andrey Alekseenko
Fix GCC warning
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2021-06-29
Mark Abraham
Move GPU 3D FFT code to fft module
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2021-06-29
M. Eric Irrgang
Test gmxapi and clients through Py 3.9.
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2021-06-23
Andrey Alekseenko
Enable back floating-point exceptions for SYCL build
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2021-06-21
Eliane Briand
Reworked convert-tpr runtime extension
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2021-06-18
Andrey Alekseenko
Minor docs fixes
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2021-06-18
Mark Abraham
Suppressed -Wold-style-cast for clang as nvcc host...
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2021-06-17
Mark Abraham
Fixed docs build
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2021-06-11
Andrey Alekseenko
SYCL: Shorten mangled kernel name types
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2021-06-10
Pascal Merz
Refactor temperature annealing
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2021-06-09
Andrey Alekseenko
Remove some unused-but-set variables
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2021-06-08
Andrey Alekseenko
Fix clang-tidy complaints
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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
ejjordan
Increase const correctness in gmx_pme_send_parameters
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2021-05-30
Andrey Alekseenko
Disable false-positive warnings for ICPX 2021.2.0
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2021-05-28
Paul Bauer
Fix missing template declaration
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2021-05-26
Szilárd Páll
Eliminate redundant GPU force reduction event dependency
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2021-05-26
Mark Abraham
Fix clang-format
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2021-05-20
Joe Jordan
Localize variables in gmx_pme_do
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2021-05-20
Paul Bauer
Disable ArrayRefDeathTests when building without assertions
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2021-05-19
Artem Zhmurov
Fix clang-format
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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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2021-05-18
Roland Schulz
Fix build with clang-cuda
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2021-05-11
Andrey Alekseenko
Add SYCL implementation of X/V scale kernel
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2021-04-23
Artem Zhmurov
Apply clang-11 fixes for fileio
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2021-04-23
Andrey Alekseenko
Fix beningn GCC 10.2 Wstringop-truncation warnings
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2021-04-23
Artem Zhmurov
Clang-11 fixes for PME and FFT
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2021-04-22
Andrey Alekseenko
Fix buffer overrun when invalid value passed to numPbcDimensions
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2021-04-22
Mark Abraham
Improve UpdateGroups testing infra
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2021-04-22
Joe Jordan
Vectors in history_t
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2021-04-21
Pascal Merz
Introduce TimeStep and Offset strong types
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2021-04-20
Paul Bauer
Fix clang-format
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2021-04-20
Joe Jordan
clang-tidy-11 fixes for utils
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2021-04-20
ejjordan
clang-tidy-11 fixes mdrun tests
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2021-04-20
ejjordan
clang-tidy-11 fixes for listed_forces
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2021-04-11
Artem Zhmurov
Add early returns in clearDeviceBuffer(...) in OpenCL...
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2021-04-11
Roland Schulz
Fix compile with Intel oneAPI 2021.2
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2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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2021-04-10
Dmitry Morozov
Fix several errors when compiling with MSVC
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2021-04-10
ejjordan
Minor forcerec cleanup
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2021-04-10
Kevin Boyd
Clean up leaks
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