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Merge branch release-2016
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
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
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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2017-08-15
David van der Spoel
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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2017-08-07
Mark Abraham
Fix include dependency for getenv
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2017-08-06
Mark Abraham
Simplify resource-division efficiency check
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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
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 Spoel
Worked around missing OpenMP implementation in orires.
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2017-08-01
Mark Abraham
Introduced Mdrunner high-level class
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2017-07-28
David van der Spoel
Added unit-test for orientation restraints output.
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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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2017-07-19
David van der Spoel
Removed unnecessary static declarations for command...
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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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2017-07-11
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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2017-07-07
Mark Abraham
Refactor error handling in init_gpu
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2017-07-04
Mark Abraham
Clean up pick_nbnxn_resources
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2017-07-01
Mark Abraham
Cleaned up GPU emulation logic
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2017-06-30
Teemu Murtola
Fix boolean serialization
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2017-06-30
Teemu Murtola
Extend key-value tree comparison and tests
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2017-06-28
Mark Abraham
Cleaned up high-level boolean variable naming
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2017-06-28
Mark Abraham
Fix specification for gcc-6
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2017-06-28
Mark Abraham
Merge branch release-2016
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2017-06-27
Teemu Murtola
Do not use conf-man.py for non-manpage doc builds
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2017-06-27
Mark Abraham
Minor improvements to test configs
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2017-06-26
Erik Lindahl
Fix ARM NEON simd debug builds
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2017-06-26
Szilárd Páll
Add ARM_NEON_ASIMD post-submit test
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2017-06-26
Jiri Kraus
Updated application clock handling on Pascal+ GPUs
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2017-06-22
Mark Abraham
Consolidated logic for choosing number of thread-MPI...
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2017-06-22
Mark Abraham
Replace misnamed nbnxn_gpu_acceleration_supported
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2017-06-22
Mark Abraham
Consolidate and fix logic for mdrun -nb and -gpuid
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2017-06-21
Szilárd Páll
Re-enable lost DD warning + minor code modernization
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2017-06-21
Mark Abraham
Reform ngpu variable
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2017-06-21
Mark Abraham
Remove bUserSetGpuIds field
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2017-06-12
Berk Hess
Disable PME tuning with the group scheme
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2017-06-12
Mark Abraham
Move gmx_parse_gpu_id out of checking function
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2017-06-12
Aleksei Iupinov
Store a physical node communicator in t_commrec
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2017-06-11
Magnus Lundborg
Updated TNG to version 1.8
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2017-05-31
Mark Abraham
New quote
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2017-05-29
Teemu Murtola
Avoid some incorrect behavior with gmx solvate
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2017-05-29
Teemu Murtola
Remove pbcutil <-> mdtypes cyclic dependency
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2017-05-29
Vedran Miletić
Standardize use of |Gromacs| in reST docs
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2017-05-26
Mark Abraham
Test invsixthroot function as intended
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2017-05-15
Mark Abraham
Updated use of compiler specifiers in testing
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2017-05-15
Mark Abraham
Updated use of gcc-5 specifiers
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2017-05-15
Mark Abraham
Update clang static analyzer slave to use version 4
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2017-05-14
Mark Abraham
Update clang-4
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2017-05-14
Justin Lemkul
Clarifications to editconf help text.
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2017-05-14
Justin Lemkul
Clarifications to editconf help text.
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2017-05-09
Mark Abraham
Fix formatting of MKL cmake docs
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2017-05-09
Mark Abraham
Merge branch release-2016
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2017-05-09
Mark Abraham
Cleaned up memory usage in gmx traj and trjconv
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2017-04-19
Berk Hess
Fix unused SIMD PME table kernel
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2017-04-17
Mark Abraham
Minor change to GPU compatibility reporting handling
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2017-04-17
Mark Abraham
Propose a post-submit matrix
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2017-04-17
Teemu Murtola
Consistent approach for whole-program tests
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2017-03-31
Mark Abraham
Merge branch release-2016
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2017-03-22
Mark Abraham
Add section to user guide for managing simulations
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2017-03-17
M. Eric Irrgang
Add an extra verbose target for docs
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2017-03-16
Szilárd Páll
Print code of unknown OpenCL error
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2017-03-14
Mark Abraham
Merge branch release-2016
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2017-03-14
Mark Abraham
Bumped version to prepare for next patch release
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2017-03-13
Mark Abraham
Version 2016.3
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2017-03-13
Mark Abraham
Modernize write_inpfile
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2017-03-13
Mark Abraham
Modernize read_inpfile
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2017-03-13
Ake Sandgren
Fix tune_pme detection of GPU support
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2017-03-13
Ake Sandgren
Fix spacing in tune_pme call to thread-mpi mdrun
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2017-03-09
Szilárd Páll
Fix mdrun hanging upon exit with sep PME ranks
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2017-03-07
Mark Abraham
Fix minor issues in gmx traj -av -af
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2017-03-04
Teemu Murtola
Remove MDModules use from mdlib
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2017-03-04
David van der Spoel
Removes rogue printing to xvg file in gmx mindist
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2017-03-04
Teemu Murtola
Split md module facets to different interfaces
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2017-03-04
Mark Abraham
Fixes for xl compilers 13.1.5 on Power8
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2017-02-20
Mark Abraham
Add tests for old gmx energy functionality
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2017-02-17
Mark Abraham
Use gmx::Mutex and gmx::lock_guard to fix some issues
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