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alexxy/gromacs.git
2017-08-29
Szilárd Páll
Fix typo and tweak env var docs
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2017-08-29
Aleksei Iupinov
Allow passing optional width argument into CUDA shuffle...
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2017-08-29
Berk Hess
Make pull potential registration thread-safe
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2017-08-29
Berk Hess
Set default GMX_OPENMP_MAX_THREADS to 64
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2017-08-29
Szilárd Páll
Avoid division by zero is pruning part calculation
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2017-08-29
Aleksei Iupinov
Adjust PME LJ solver test input coefficient
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2017-08-28
Roland Schulz
Enable unused function warning
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2017-08-28
Erik Lindahl
Improved SIMD test data to use all bits
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2017-08-28
Berk Hess
Avoid bonded forces loops/timers on inputs with no...
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2017-08-23
Mark Abraham
Stopped checkpoint influencing parallelism setup
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2017-08-22
Mark Abraham
Run GPU detection even for mdrun -nb cpu
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2017-08-22
Mark Abraham
Fixed thread-MPI with non-default -npme
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2017-08-22
Mark Abraham
Fix missing declaration of GMX_UNUSED_VALUE
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2017-08-22
Aleksei Iupinov
Separate PME spread and gather wallcycle counters
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2017-08-22
Berk Hess
Enable dynamic pair list pruning
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2017-08-22
Mark Abraham
Merge branch release-2016
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2017-08-21
Teemu Murtola
Simple union-find structure
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2017-08-21
Mark Abraham
Moved increase_nstlist() to nbnxn_tuning.h
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2017-08-21
Aleksei Iupinov
PME solving tests
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2017-08-21
Mark Abraham
Fix compilation issues with ARM SIMD
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2017-08-21
Szilárd Páll
Add OpenCL pruning kernels and launch/timing logic
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2017-08-18
Szilárd Páll
Improve awkward handling of GMX_CUDA_TARGET* help
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2017-08-18
Vedran Miletić
Improve the "files not present" error message
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2017-08-18
Szilárd Páll
Add CUDA pruning kernels and launch/timing logic
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2017-08-18
Berk Hess
Add CPU reference and SIMD pruning kernels
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2017-08-17
Aleksei Iupinov
Merge "Merge branch release-5-1 into release-2016"...
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2017-08-17
Mark Abraham
Replace consistency checking with assertion
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2017-08-16
Berk Hess
Add dynamic pair-list pruning framework
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2017-08-16
Berk Hess
Clean up nbnxn cluster pair addition code
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2017-08-16
Mark Abraham
Parse user-supplied GPU task assignment only when needed
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2017-08-16
Mark Abraham
Remove duplicate GPU non-usage hint
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2017-08-16
Mark Abraham
Moved logging functionality into GPU usage report
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2017-08-15
Berk Hess
Add OpenMP for orientation restraints
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2017-08-15
Berk Hess
Use graph with orientation restraints
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2017-08-15
Vedran Miletić
Migrate some of the terminology pages
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2017-08-15
Vedran Miletić
Migrate the documentation of the run-time errors
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2017-08-15
David van der...
Worked around missing OpenMP implementation in orires.
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2017-08-15
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-08-15
Jiri Kraus
CUDA 9/Volta support for the nonbonded module
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2017-08-15
Mark Abraham
Fix value of Ewald shift
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2017-08-12
Berk Hess
Remove loop over all atoms in init_mdatoms
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2017-08-10
Mark Abraham
Clarify data flow in GPU task assignment
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2017-08-10
Carsten Kutzner
Corrected the PDF manual to reflect that all tools...
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2017-08-09
Roland Schulz
Use table Ewald for Skylake
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2017-08-07
Mark Abraham
Fix include dependency for getenv
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2017-08-07
Mark Abraham
Simplified handling of GPU device IDs
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2017-08-06
Mark Abraham
Simplify resource-division efficiency check
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2017-08-06
Mark Abraham
Split printhardware from detecthardware
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2017-08-06
Mark Abraham
Decouple task assignment from task execution
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2017-08-06
Mark Abraham
Removed unused host-side allocation code
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2017-08-04
Mark Abraham
Stop using hwinfo_g for reporting code
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2017-08-03
Mark Abraham
Removed unused include statements
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2017-08-03
Berk Hess
Fix orientation restraint reference
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2017-08-03
David van der...
Fixed bug in gmx disres indexing arrays.
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2017-08-03
Berk Hess
Add check for nr of orientation restraints
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2017-08-03
Berk Hess
Fix bugs with orientation restraints
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2017-08-03
Carsten Kutzner
Added missing .mdp file documentation for the enforced...
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2017-08-02
Berk Hess
Clean up matrix inversion
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2017-08-02
Berk Hess
Fix orientation restraint reference
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2017-08-02
David van der...
Worked around missing OpenMP implementation in orires.
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2017-08-02
Berk Hess
Make loop variables in orires.cpp local
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2017-08-02
Berk Hess
Add check for nr of orientation restraints
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2017-08-01
Mark Abraham
Introduced Mdrunner high-level class
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2017-07-28
David van der...
Added unit-test for orientation restraints output.
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2017-07-27
M. Eric Irrgang
Provide STL make_unique template function.
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2017-07-27
Mark Abraham
Enhance cmake and releng handling of GMX_USE_RDTSCP
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2017-07-27
Szilárd Páll
Inform users about the end of run DLB state
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2017-07-25
Berk Hess
Fix bugs with orientation restraints
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2017-07-24
Mark Abraham
Separated responsibility for consistency checking
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2017-07-24
Mark Abraham
Remove unnecessary GPU checking code
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2017-07-20
Mark Abraham
Cleaned up bUseGpu in runner
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2017-07-20
Peter Kasson
Rework and rename gmx_select_gpu_ids
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2017-07-20
Mark Abraham
Stop duplicate printing of detected GPUs
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2017-07-20
Mark Abraham
Fix use of GMX_SIMD in own-fftw build
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2017-07-19
David van der...
Removed unnecessary static declarations for command...
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2017-07-19
Mark Abraham
Made post-submit config to test clang+openmp.
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2017-07-19
David van der...
Fixed test-order dependency in gmxpreprocess tests.
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2017-07-19
David van der...
Fix non-reproducability of clustsize tests.
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2017-07-19
Mark Abraham
Improve CMake implementation for GMX_SIMD
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2017-07-19
Teemu Murtola
Prune unnecessary cells in analysis nbsearch
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2017-07-18
Mark Abraham
Converted some const pointers into const references...
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2017-07-18
Mark Abraham
Eliminated pick_nbnxn_resources
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2017-07-17
Teemu Murtola
Fix hwloc detection
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2017-07-14
Mark Abraham
Implemented grompp -po for options-style mdp handling
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2017-07-14
Mark Abraham
Clean up cmake build host detection
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2017-07-13
Mark Abraham
Clean up gmx_mdrun()
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2017-07-13
Mark Abraham
Cleaned up mdrunner_start_threads
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2017-07-13
Mark Abraham
More updates to testing matrix
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2017-07-11
Vedran Miletić
Fix formatting of gmx msd Description
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2017-07-11
Roland Schulz
PME-gather: make variables local and const
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2017-07-11
Teemu Murtola
Support scoped key-value tree transform rules
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2017-07-10
Carsten Kutzner
Added missing .mdp file documentation for the enforced...
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2017-07-09
Berk Hess
Restructure the load balancing timing
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2017-07-07
Mark Abraham
Refactor error handling in init_gpu
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2017-07-06
Mark Abraham
Simplify gmx_gpu_opt_t
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2017-07-06
Teemu Murtola
Detect unknown mdp options in gmx dump/check
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2017-07-04
Berk Hess
Unify nbnxn kernel dispatchers
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2017-07-04
Mark Abraham
Clean up pick_nbnxn_resources
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2017-07-03
Berk Hess
Remove gmx_constexpr
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2017-07-01
Mark Abraham
Cleaned up GPU emulation logic
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