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Clean up pick_nbnxn_resources
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
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
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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2017-02-15
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-02-14
Mark Abraham
Reduce compilation coupling
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2017-02-10
Mark Abraham
Corrected output of gmx do_dssp -sc
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2017-02-09
Teemu Murtola
Multi-rank thread affinity tests
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2017-02-09
Mark Abraham
Complete the removal of stateful RNG
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2017-02-09
Mark Abraham
Improved state_change_natoms and used it more
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2017-02-09
Teemu Murtola
Document key-value tree transforms and improve checks
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2017-02-08
Mark Abraham
Extend serialization to gmx_int64_t
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2017-02-08
Teemu Murtola
Generic KeyValueTree broadcast
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2017-02-08
Teemu Murtola
Generic gmx check implementation with KeyValueTree
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2017-02-08
Teemu Murtola
Generic gmx dump implementation for KeyValueTree
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2017-02-08
Teemu Murtola
Generic tpr handling for electric field
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2017-02-08
Aleksei Iupinov
PME force gathering tests
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2017-02-08
Aleksei Iupinov
Fix invalid triclinic box in the PME test data
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2017-02-08
Mark Abraham
Give MDModules responsibility for option handling
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2017-02-07
Vedran Miletić
Document running Clang static analyzer manually
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2017-02-07
Mark Abraham
Merge branch release-2016
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2017-02-07
Mark Abraham
Bumped version to prepare for next patch release
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2017-02-07
Mark Abraham
Version 2016.2
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2017-02-07
Berk Hess
Add mdp option check with decoupled modes
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2017-02-05
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-02-03
Mark Abraham
Remove typedef struct in some mdtypes files
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2017-01-31
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-01-24
Aleksei Iupinov
PME spline computation and charge spreading tests
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2017-01-24
Szilárd Páll
Remove unused argument in GPU kernels
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2017-01-24
Aleksei Iupinov
Add const qualifier to some PME spread arguments
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2017-01-23
Mark Abraham
Stopped header files including state.h
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2017-01-23
David van der Spoel
Added reference for dihedral function in OPLS.
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2017-01-22
Mark Abraham
Fixed gmx rmsf -q -oq.
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2017-01-21
Mark Abraham
Removed init_state
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2017-01-20
Berk Hess
Disallow overwriting of dihedral type 9
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2017-01-19
Aleksei Iupinov
PME B-Spline moduli computation unit test
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2017-01-19
Berk Hess
Fix PME order and grid size checks
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2017-01-18
Roland Schulz
Add AlignedArray
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2017-01-14
Mark Abraham
Merge branch release-2016
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2017-01-06
Mark Abraham
Document ISerializer class
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2017-01-05
Roland Schulz
Fix unitialized memory access
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2017-01-04
Mark Abraham
Stop trying to use objdump --reloc on Mac
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2017-01-04
Mark Abraham
Fix documentation of OptionsVisitor
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2017-01-03
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-12-20
Mark Abraham
Corrected documentation about eigenvalue handling
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2016-12-20
Mark Abraham
Sanitize some include headers
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2016-12-20
Mark Abraham
Merge branch release-2016
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