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Merge branch release-2016
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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commitdiff
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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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2016-12-10
Teemu Murtola
Build scripts for improved release workflow
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2016-12-09
Mark Abraham
Remove nxframe from t_trxstatus
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2016-12-09
Szilárd Páll
Turn off hwloc support when static lib found
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2016-12-08
Berk Hess
Made mdrun -pforce terminate with non-finite forces
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2016-12-08
Teemu Murtola
Fix possible memory error with long selections
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2016-12-08
Mark Abraham
Consolidate files supporting TNG file I/O
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2016-12-07
Mark Abraham
Merge branch release-2016
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2016-12-07
David van der Spoel
Couple of new quotes
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2016-12-07
Teemu Murtola
Fix use of position variables with plus/merge
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2016-12-07
Mark Abraham
Fix memory handling in gmx dump of TNG files
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2016-12-05
Mark Abraham
Remove undue narrowing of integer in TNG reading
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2016-12-01
Mark Abraham
Fix minor trjconv bug
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2016-11-24
Berk Hess
Change spline moduli calculation to double
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2016-11-16
Carsten Kutzner
Increased the default reset step to 1500 in gmx tune_pme
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2016-11-16
Mark Abraham
Remove unimplemented gmx trjcat -vel
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2016-11-08
Dan Horák
Fix x86 conditional
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2016-11-01
Aleksei Iupinov
Remove imatrix type and related unused/erroneous code
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2016-10-31
Mark Abraham
Merge branch release-2016
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commitdiff
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2016-10-31
Mark Abraham
Merge branch release-2016
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commitdiff
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2016-10-28
Mark Abraham
Bumped version to prepare for next patch release
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2016-10-28
Mark Abraham
Version 2016.1
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2016-10-28
Berk Hess
DLB can now turn off, when slower
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2016-10-28
Szilárd Páll
GPU-related additions to the install/user guide
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2016-10-28
Berk Hess
Fix DLB timing with CUDA and OpenCL
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2016-10-27
Szilárd Páll
Make -cl-fast-relaxed-math default
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2016-10-21
Mark Abraham
Update install guide
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2016-10-21
Mark Abraham
Update cppcheck support to 1.76.1
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2016-10-19
Teemu Murtola
Serialization support for KeyValueTree
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2016-10-19
Mark Abraham
Upgrade coverage matrix.
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2016-10-18
Mark Abraham
Fix SIMD suggestion for VMX
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2016-10-17
Erik Lindahl
New classes for spline interpolation tables
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2016-10-16
Teemu Murtola
Improved error handling for KeyValueTree operations
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