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Use init(..) function to build DeviceContext
2020-03-09 Mark AbrahamConsolidate PME GPU spline infrastructure
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2020-03-06 Mark AbrahamSimplify compiling GPU code for tests
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2020-03-05 Mark AbrahamSimplify PME step workload management
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2020-03-04 Mark AbrahamImprove TPI handling
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2020-02-23 Mark AbrahamRemoved unused PME gather functionality
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2020-02-18 Mark AbrahamAdded more docs and tests to EnumerationArray
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2020-01-27 Mark AbrahamUpdate some nbnxm kernel constants to constexpr
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2020-01-27 Mark AbrahamRemove element-size member fields
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2020-01-27 Mark AbrahamMake NbnxnGpu class with constructor
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2020-01-17 Mark AbrahamRegularize nbnxm module doxygen
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2020-01-16 Mark AbrahamMake nbnxm headers more self-contained
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2020-01-09 Mark AbrahamClean up ewald module internals
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2020-01-09 Mark AbrahamSplit lines with many copyright years
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2019-12-31 Mark AbrahamAvoid 386 O3 codegen bug even more
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2019-12-30 Mark AbrahamTests that verify serializer behaviours
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2019-12-30 Mark AbrahamRemove use of tuple in LINCS code for GPU implementation
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2019-12-28 Mark AbrahamRemove GMX_CYCLECOUNTERS
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2019-12-28 Mark AbrahamMerge "Merge origin/release-2019 into release-2020...
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2019-12-28 Mark AbrahamRemove support for ARMv7
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2019-12-28 Mark AbrahamStop testing ARMv7
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2019-12-17 Mark AbrahamFix that tests intended for multiple ranks run that way
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2019-12-14 Mark AbrahamSimplify gmxapi RPATH handling
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2019-12-12 Mark AbrahamMerge "Merge branch 'origin/release-2020' into master"
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2019-12-11 Mark AbrahamDocument DOMAINDECOMP(cr) correctly
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2019-12-10 Mark AbrahamSimplify gmxapi RPATH handling
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2019-12-06 Mark AbrahamAvoid 386 O3 codegen bug
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2019-12-06 Mark AbrahamProvide more feedback when listed forces tests fail
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2019-12-04 Mark AbrahamAdded OpenCL build to release matrix
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2019-12-04 Mark AbrahamRemoved unnecessary link_directories command for gtest
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2019-12-01 Mark AbrahamFurther improve taskassignment exception handling
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2019-11-29 Mark AbrahamMerge branch release-2019 into release-2020
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2019-11-27 Mark AbrahamDisable GPU PME-PP communication with mdrun -pmefft cpu
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2019-11-26 Mark AbrahamImprove handling of task-assignment exceptions
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2019-11-26 Mark AbrahamRelax tolerance for bd tests
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2019-11-21 Mark AbrahamMerge branch release-2020
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2019-11-21 Mark AbrahamNew cool quote
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2019-11-20 Mark AbrahamQuiet uninitialized variable warning with clang 9
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2019-11-19 Mark AbrahamUpdated release notes for CODATA update
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2019-11-16 Mark AbrahamRelaxed listed forces test tolerances
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2019-11-16 Mark AbrahamStop testing that hwloc cache-size detection works...
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2019-10-31 Mark AbrahamTests for valid periodic actions
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2019-10-13 Mark AbrahamEnsure environment variable use does not give warnings
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2019-10-07 Mark AbrahamExtend GPU traits class
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2019-10-04 Mark AbrahamFix that tests intended for multiple ranks run that way
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2019-10-02 Mark AbrahamImprove PME testing
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2019-10-01 Mark AbrahamMove GPU task assignment
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2019-10-01 Mark AbrahamFix icc warnings
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2019-10-01 Mark AbrahamRemoved dependency on commrec of mdrun setup
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2019-09-30 Mark AbrahamMake a builder for DD
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2019-09-27 Mark AbrahamImprove MiMiC test implementation
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2019-09-27 Mark AbrahamStop checking CUDA version reported by nvcc
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2019-09-27 Mark AbrahamFix gro file output with index groups
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2019-09-27 Mark AbrahamAdd tests for editconf file conversion with indexing
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2019-09-27 Mark AbrahamFix gro file output with index groups
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2019-09-27 Mark AbrahamRemove leftover support for pre-9.0 CUDA
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2019-09-25 Mark AbrahamFix log file flag output
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2019-09-24 Mark AbrahamFix no-MPI CUDA build
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2019-09-24 Mark AbrahamMerge "Merge branch release-2019 into master"
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2019-09-24 Mark AbrahamFix clang unused-function warnings
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2019-09-23 Mark AbrahamFixes to broken CUDA compiler flags
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2019-09-23 Mark AbrahamFix 1D-1pulse support
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2019-09-20 Mark AbrahamRefactor to create a GpuTaskAssignments object
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2019-09-19 Mark AbrahamUse GPU halo exchange only when compatible DD is available
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2019-09-19 Mark AbrahamFurther improve getDDGridSetup
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2019-09-16 Mark AbrahamAvoid short-range GPU operations with no work
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2019-09-12 Mark AbrahamDisable report-methods end-to-end test
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2019-09-11 Mark AbrahamMake gmx_multisim_t a C++ object
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2019-09-11 Mark AbrahamFix multi-sim restart handling in corner cases
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2019-09-10 Mark AbrahamAvoid warning in no-mpi build
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2019-09-10 Mark AbrahamUse more RAII semantics with t_commrec
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2019-09-06 Mark AbrahamClean up commrec uniformly
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2019-09-05 Mark AbrahamUpdate mdrun test comparison infrastructure
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2019-09-03 Mark AbrahamSimplify energy-file comparisons in tests
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2019-09-02 Mark AbrahamMove initialization of clFFT
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2019-08-30 Mark AbrahamFix build matrices
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2019-08-29 Mark AbrahamMore quotes
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2019-08-28 Mark AbrahamFix integration issues
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2019-08-28 Mark AbrahamImproved usability of grompp by rejecting more invalid...
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2019-08-27 Mark AbrahamAdd integration tests for exact restarts
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2019-08-26 Mark AbrahamMake FEP rerun tests cover the intended lambda space
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2019-08-26 Mark AbrahamConverted a CUDA config to use clang host-only compilation
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2019-08-26 Mark AbrahamFix pairlist bug
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2019-08-23 Mark AbrahamUpdate clang-tidy to clang version 8
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2019-08-22 Mark AbrahamMerge branch release-2019
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2019-08-22 Mark AbrahamImprove clang-analyzer build time
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2019-08-22 Mark AbrahamFix release matrix
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2019-08-21 Mark AbrahamImprove organization of LINCS reporting
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2019-08-20 Mark AbrahamApply clang-tidy-8 readability-uppercase-literal-suffix
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2019-08-20 Mark AbrahamUse potential-shift as default modifier
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2019-08-20 Mark AbrahamReduce cosine acceleration quantity properly
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2019-08-20 Mark AbrahamFix issues for clang-analyzer-8
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2019-08-19 Mark AbrahamModernize t_matrix, t_mapping, t_rgb
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2019-08-19 Mark AbrahamModernize t_psdata
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2019-08-16 Mark AbrahamUpdate testing matrices and fix warnings
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2019-08-16 Mark AbrahamMove keyvaluetreewriter code
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2019-08-16 Mark AbrahamStop nbnxm/grid.h depending on SIMD module
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2019-08-15 Mark AbrahamRemove run-time check from calc_shifts
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2019-08-14 Mark AbrahamFix vv integrators
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2019-08-13 Mark AbrahamRemove workaround for buggy cmake
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2019-08-13 Mark AbrahamFix icc 19 codegen issue
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The ultimate molecular dynamics simulation package