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Avoid allocating SYCL buffer on each call to PME solve
2021-11-03
Andrey Alekseenko
Avoid allocating SYCL buffer on each call to PME solve
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2021-10-29
Mark Abraham
Generalize constraints on MPI rank counts for tests
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2021-10-28
Berk Hess
Document and clean up do_numbering()
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2021-10-28
Berk Hess
Update copyright year for tests/grompp.cpp
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2021-10-27
Joe Jordan
Fix norm calculation in gmx_spatial
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2021-10-26
ejjordan
Document clang11 in developer docs
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2021-10-26
Mark Abraham
Remove short-circuit logic for OpenMP setup
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2021-10-26
Joe Jordan
Use correct c0 parameter in Me2PO4 in OPLSAA
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2021-10-26
Artem Zhmurov
Fix the cobined bending-torsion potential entry in...
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2021-10-22
Andrey Alekseenko
Get rid of sycl::buffer::reinterpret
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2021-10-22
Mark Abraham
Add utility dependency to libmdrun_test_infrastructure
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2021-10-22
Mark Abraham
Make linker errors fail the CI builds
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2021-10-22
Andrey Alekseenko
Activate GPU update support in SYCL build
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2021-10-21
Sebastian Kehl
Fix use of simd-masks in gapsys softcore.
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2021-10-21
Magnus Lundborg
Minor code clean-up in the NB FEP kernel.
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2021-10-21
M. Eric Irrgang
Rearrange docker build script.
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2021-10-21
M. Eric Irrgang
Improve detection of sphinx-build.
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2021-10-21
Mark Abraham
Refactor PME tests for better usability
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2021-10-20
Andrey Alekseenko
Fix compiler warnings with OpenCL + oneAPI 2021.4
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2021-10-19
M. Eric Irrgang
Pre-install Python dependencies in CI Docker images.
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2021-10-19
Andrey Alekseenko
Fix SYCL PME Solve kernel
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2021-10-19
Mark Abraham
Another clang-tidy fix for new GPU code
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2021-10-19
Andrey Alekseenko
Fix harmless Sphinx warning
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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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