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alexxy/gromacs.git
2017-03-09
Alexey Shvetsov
Fix copyright years
rcore
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2017-03-09
Alexey Shvetsov
Fix include order
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2017-03-08
Alexey Shvetsov
Update copyright and so on
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2017-03-08
Alexey Shvetsov
Add test for RCore
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2017-03-08
Alexey Shvetsov
Fix help text
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2017-03-08
Alexey Shvetsov
[RFC] RCore - tool to find rigid core of molecule
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2017-03-04
Teemu Murtola
Remove MDModules use from mdlib
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2017-03-04
Teemu Murtola
Split md module facets to different interfaces
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2017-03-03
Aleksei Iupinov
Remove outdated CUDA version check
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2017-03-02
Carsten Kutzner
Remove unnecessary include
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2017-02-28
Berk Hess
Add load balance fraction to DLB print
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2017-02-28
Teemu Murtola
More documentation for key-value trees
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2017-02-27
Teemu Murtola
Decouple t_inputrec from MDModules
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2017-02-27
Teemu Murtola
Remove module references from t_inputrec
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2017-02-21
Aleksei Iupinov
Remove unused function cu_synchstream_atdat()
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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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2017-02-14
Mark Abraham
Reduce compilation coupling
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2017-02-10
Roland Schulz
Remove duplicate AVX512 gather definitions
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2017-02-10
Teemu Murtola
Check log output in thread affinity tests
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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
Mark Abraham
Remove EST_DISTR from state.h
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2017-02-09
Mark Abraham
Enhance warninp
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2017-02-09
Aleksei Iupinov
Add initialization to dvdlambda in bonded forces tests
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2017-02-09
Teemu Murtola
Document key-value tree transforms and improve checks
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2017-02-09
Aleksei Iupinov
Fix typo (Dihedarl -> Dihedral)
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2017-02-09
Teemu Murtola
Overview documentation for new mdp input scheme
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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
Roland Schulz
AVX512: Use double-sized gather for pairs of floats
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2017-02-08
Gerrit Code...
Merge "Merge branch release-2016"
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2017-02-08
Teemu Murtola
Generic tpr handling for electric field
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2017-02-08
Mark Abraham
Create applied-forces module group
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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
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
Introduced system preparation section to user guide
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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
David van der...
Fixes SEGV in gmx order.
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2017-02-03
Mark Abraham
Remove typedef struct in some mdtypes files
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2017-02-02
Mark Abraham
Clarify use of tau-p and pcoupltype
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2017-02-02
Berk Hess
Really fix array of complex in cross_corr
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2017-02-02
Berk Hess
Fix array of complex in cross_corr
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2017-02-02
David van der...
Only print all dangling atoms with grompp -v
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2017-01-31
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-01-30
Mark Abraham
Fix multi-domain reruns
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2017-01-30
Mark Abraham
Don't print invalid performance data
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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...
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
Mark Abraham
Initialize GMX_*_LIBRARIES cmake variables earlier
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2017-01-20
Berk Hess
Disallow overwriting of dihedral type 9
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2017-01-20
Roland Schulz
Fix missing break in switch
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2017-01-20
Berk Hess
Only predict shells with velocities
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2017-01-19
Aleksei Iupinov
Simplify gmx_count_gpu_dev_unique()
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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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2017-01-17
Berk Hess
Correct assert on pme-order
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2017-01-14
Mark Abraham
Merge branch release-2016
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2017-01-13
Roland Schulz
Enable uncrustify for template
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2017-01-11
Roland Schulz
Tidy: modernize-use-nullptr
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2017-01-10
Roland Schulz
Fix AVX512 issues in debug mode
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2017-01-06
Mark Abraham
Document ISerializer class
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2017-01-05
Roland Schulz
Supress ICC 16 on Windows false postives
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2017-01-05
Roland Schulz
Fix copyright year of previous commit
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2017-01-05
Berk Hess
Fix flat-bottom position restraints + DD + OpenMP
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2017-01-05
Aleksei Iupinov
Fix compilation with CMAKE_CXX_FLAGS="-Wall -Werror"
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2017-01-05
Roland Schulz
Fix unitialized memory access
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2017-01-05
Gerrit Code...
Merge "Merge branch release-5-1 into release-2016"...
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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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2016-12-22
Aleksei Iupinov
Remove unused member thread_one from the PME spline...
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2016-12-20
Mark Abraham
Corrected documentation about eigenvalue handling
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2016-12-20
Gerrit Code...
Merge "Merge branch release-2016"
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2016-12-20
Mark Abraham
Improve build system for plugin support
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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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2016-12-15
M. Eric Irrgang
Fix syntax in cmake status message
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2016-12-15
Roland Schulz
Add create_unique_with_deleter
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2016-12-15
Roland Schulz
Replace scoped_cptr with unique_cptr
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2016-12-15
Vedran Miletić
Improve include sorter error reporting
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2016-12-15
Mark Abraham
Removed support for multiple entries in mdp files
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2016-12-15
Mark Abraham
Handle warninp correctly in xpm2ps and membed
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2016-12-14
Mark Abraham
Fix misleading parallelization docs for gmx wham
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2016-12-14
Berk Hess
Add bonded #thread runtime check
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2016-12-12
Teemu Murtola
Merge branch release-2016
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