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Build fewer unnecessary SIMD kernels in CI
2020-08-17
Mark Abraham
Build fewer unnecessary SIMD kernels in CI
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2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
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2020-08-17
Mark Abraham
Stopped using images in biophysics Docker repository
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2020-08-17
Mark Abraham
Avoid builds with RelWithDebInfo
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2020-08-17
Mark Abraham
Fix isHostMemoryPinned for changes in CUDA 11.0
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2020-08-12
Mark Abraham
Revert to CUDA 10 image for CI
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2020-08-07
Mark Abraham
Fix release build warning
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2020-08-06
Mark Abraham
Keep all the infra and the user happy
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2020-08-06
Mark Abraham
Update minimum tested CUDA to 11.0
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2020-07-31
Mark Abraham
Move code to prepare for multisim class
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2020-07-31
Mark Abraham
Release configs were using a wrong build type
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2020-07-27
Mark Abraham
Fix warnings in release builds
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2020-07-27
Mark Abraham
Fix RDTSCP handling
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2020-07-15
Mark Abraham
Divide default communicator from DD communicators
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2020-07-08
Mark Abraham
Fix issues found with clang-tidy
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2020-06-25
Mark Abraham
Restored the comment
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2020-06-23
Mark Abraham
WIP: Finish removing compile_cpp_as_cuda
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2020-06-01
Mark Abraham
Fix atomics configure test
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2020-05-29
Mark Abraham
Make Cygwin build work
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2020-04-30
Mark Abraham
Remove bundled FindCUDA.cmake
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2020-04-30
Mark Abraham
Fix compiler flag reporting
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2020-04-29
Mark Abraham
Update cmake version for docs container
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2020-04-29
Mark Abraham
Baseline commit
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2020-04-29
Mark Abraham
Fixed several clang-tidy issues
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2020-04-27
Mark Abraham
Improved some logic in do_force
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2020-04-25
Mark Abraham
Move configuration of global headers
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2020-04-23
Mark Abraham
Mark HWLOC cmake cache variable as advanced
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2020-04-23
Mark Abraham
Fix warnings for no-mpi build
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2020-04-21
Mark Abraham
Fix warnings with clang 9
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2020-04-16
Mark Abraham
Introduce GMX_USE_SIMD_KERNELS cmake option
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2020-04-14
Mark Abraham
Fix more clang warnings
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2020-04-13
Mark Abraham
Fix warnings for no-mpi build
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2020-04-12
Mark Abraham
Removed unused variable in force table generation
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2020-04-12
Mark Abraham
Finish removing ENCAD shifts and table generation
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2020-04-12
Mark Abraham
Update to clang-tidy-9
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2020-04-08
Mark Abraham
Fixes for clang-tidy-9
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2020-04-07
Mark Abraham
Replace EnumOption with EnumerationArrayOption
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2020-04-01
Mark Abraham
Fix minor bug with tools time-unit conversions
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2020-03-30
Mark Abraham
Set buffers appropriately so .xpm files can be read.
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2020-03-18
Mark Abraham
Fix unused variable in PME OpenCL kernel
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2020-03-18
Mark Abraham
Simplify PME GPU constants
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2020-03-14
Mark Abraham
Move testing code to test directory
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2020-03-13
Mark Abraham
Require padded atom data for PME GPU
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2020-03-09
Mark Abraham
Consolidate PME GPU spline infrastructure
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2020-03-06
Mark Abraham
Simplify compiling GPU code for tests
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2020-03-05
Mark Abraham
Simplify PME step workload management
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2020-03-04
Mark Abraham
Improve TPI handling
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2020-02-23
Mark Abraham
Removed unused PME gather functionality
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2020-02-18
Mark Abraham
Added more docs and tests to EnumerationArray
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2020-01-27
Mark Abraham
Update some nbnxm kernel constants to constexpr
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2020-01-27
Mark Abraham
Remove element-size member fields
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2020-01-27
Mark Abraham
Make NbnxnGpu class with constructor
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2020-01-17
Mark Abraham
Regularize nbnxm module doxygen
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2020-01-16
Mark Abraham
Make nbnxm headers more self-contained
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2020-01-09
Mark Abraham
Clean up ewald module internals
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2020-01-09
Mark Abraham
Split lines with many copyright years
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2019-12-31
Mark Abraham
Avoid 386 O3 codegen bug even more
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2019-12-30
Mark Abraham
Tests that verify serializer behaviours
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2019-12-30
Mark Abraham
Remove use of tuple in LINCS code for GPU implementation
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2019-12-28
Mark Abraham
Remove GMX_CYCLECOUNTERS
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2019-12-28
Mark Abraham
Merge "Merge origin/release-2019 into release-2020...
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2019-12-28
Mark Abraham
Remove support for ARMv7
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2019-12-28
Mark Abraham
Stop testing ARMv7
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2019-12-17
Mark Abraham
Fix that tests intended for multiple ranks run that way
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2019-12-14
Mark Abraham
Simplify gmxapi RPATH handling
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2019-12-12
Mark Abraham
Merge "Merge branch 'origin/release-2020' into master"
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2019-12-11
Mark Abraham
Document DOMAINDECOMP(cr) correctly
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2019-12-10
Mark Abraham
Simplify gmxapi RPATH handling
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2019-12-06
Mark Abraham
Avoid 386 O3 codegen bug
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2019-12-06
Mark Abraham
Provide more feedback when listed forces tests fail
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2019-12-04
Mark Abraham
Added OpenCL build to release matrix
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2019-12-04
Mark Abraham
Removed unnecessary link_directories command for gtest
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2019-12-01
Mark Abraham
Further improve taskassignment exception handling
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-27
Mark Abraham
Disable GPU PME-PP communication with mdrun -pmefft cpu
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2019-11-26
Mark Abraham
Improve handling of task-assignment exceptions
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2019-11-26
Mark Abraham
Relax tolerance for bd tests
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2019-11-21
Mark Abraham
Merge branch release-2020
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2019-11-21
Mark Abraham
New cool quote
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2019-11-20
Mark Abraham
Quiet uninitialized variable warning with clang 9
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2019-11-19
Mark Abraham
Updated release notes for CODATA update
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2019-11-16
Mark Abraham
Relaxed listed forces test tolerances
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2019-11-16
Mark Abraham
Stop testing that hwloc cache-size detection works...
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2019-10-31
Mark Abraham
Tests for valid periodic actions
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2019-10-13
Mark Abraham
Ensure environment variable use does not give warnings
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2019-10-07
Mark Abraham
Extend GPU traits class
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2019-10-04
Mark Abraham
Fix that tests intended for multiple ranks run that way
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2019-10-02
Mark Abraham
Improve PME testing
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2019-10-01
Mark Abraham
Move GPU task assignment
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2019-10-01
Mark Abraham
Fix icc warnings
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2019-10-01
Mark Abraham
Removed dependency on commrec of mdrun setup
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2019-09-30
Mark Abraham
Make a builder for DD
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2019-09-27
Mark Abraham
Improve MiMiC test implementation
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2019-09-27
Mark Abraham
Stop checking CUDA version reported by nvcc
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2019-09-27
Mark Abraham
Fix gro file output with index groups
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2019-09-27
Mark Abraham
Add tests for editconf file conversion with indexing
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2019-09-27
Mark Abraham
Fix gro file output with index groups
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2019-09-27
Mark Abraham
Remove leftover support for pre-9.0 CUDA
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2019-09-25
Mark Abraham
Fix log file flag output
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2019-09-24
Mark Abraham
Fix no-MPI CUDA build
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