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alexxy/gromacs.git
2014-12-17
Roland Schulz
Merge "Merge branch 'release-5-0'"
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2014-12-17
Roland Schulz
Fix cppcheck-1.67 warnings
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2014-12-16
Teemu Murtola
Make 'gmx sasa' volume computation translation-invariant
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2014-12-16
Mark Abraham
Move code to prepare for GPU interface rework
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2014-12-15
Mark Abraham
Merge branch 'release-5-0'
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2014-12-15
Roland Schulz
Fix NVML detection on Windows
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2014-12-15
Mark Abraham
Removing iteration + constraints framework
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2014-12-15
Mark Abraham
Version bumps after new release
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2014-12-15
Mark Abraham
Version 5.0.4
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2014-12-15
Mark Abraham
Fix constraints checks in grompp
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2014-12-15
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
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2014-12-15
Teemu Murtola
Use new XML format with cppcheck
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2014-12-14
Teemu Murtola
C++ interface for surface area calculation
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2014-12-13
Roland Schulz
Use bitmask for bonded
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2014-12-13
David van der...
Four new quotes from around the world.
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2014-12-13
Mark Abraham
Remove heuristic group-scheme neighbour-list updates
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2014-12-13
Mark Abraham
Fix latent bug in OpenMP initialization
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2014-12-12
Mark Abraham
Add StringFormatter and formatAndJoin to stringutil
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2014-12-11
Teemu Murtola
Convert gmx rdf to the C++ framework
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2014-12-11
Mark Abraham
Merge release-4-6 into release-5-0
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2014-12-11
Berk Hess
Added grompp error for pulling to negative distance
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2014-12-10
Szilard Pall
Fix nstep command line override print
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2014-12-10
Teemu Murtola
Fix misc. analysis neighborhood search issues
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2014-12-09
Teemu Murtola
Track locations for selection parsing products
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2014-12-09
Berk Hess
Fix recent bug with trilinic 1D DD
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2014-12-09
Mark Abraham
Version bumps after new release
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2014-12-09
Mark Abraham
Version 5.0.3
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2014-12-09
Carsten Kutzner
Make tune_pme understand the "-nsteps" option. Fixes...
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2014-12-08
Mark Abraham
Merge "Merge release-5-0 into master"
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2014-12-08
Teemu Murtola
Rectangular grid for analysis nbsearch
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2014-12-08
Berk Hess
Fixed pull coord init with rate!=0, t_start!=0
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2014-12-08
Mark Abraham
Fix group-scheme bug with changing LJ parameters in FE
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2014-12-08
Berk Hess
Added PBC note to comm-mode=angular warning
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2014-12-08
Carsten Kutzner
Fixed a typo in the manual.
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2014-12-08
Mark Abraham
Add basic GPU support for gmx tune-pme
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2014-12-07
Roland Schulz
Merge release-5-0 into master
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2014-12-06
Teemu Murtola
Simplify analysisdata parallelism model
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2014-12-05
Jiri Kraus
Add optional NVIDIA Management Library (NVML) Integration
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2014-12-05
Mark Abraham
Clean up non-PME part of ewald module
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2014-12-05
Mark Abraham
Make mdrun print the list of compatible GPUs
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2014-12-05
Mark Abraham
Move threading support into listed-forces module
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2014-12-05
Mark Abraham
Created do_force_listed and moved code to the module
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2014-12-05
Berk Hess
Make domdec a proper module
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2014-12-05
Berk Hess
Clarified grompp pull error messages
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2014-12-05
Teemu Murtola
Improve selection parsing error reporting
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2014-12-05
Berk Hess
Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV
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2014-12-05
Teemu Murtola
Non-periodic nbsearch with grid based on bounding box
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2014-12-04
Teemu Murtola
Move/add uncrustify documentation to dev manual
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2014-12-02
Teemu Murtola
Add 'gmx pairdist' tool as partial g_mindist replacement
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2014-12-02
Teemu Murtola
Analysis grid nbsearch for more cases
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2014-12-01
Berk Hess
Added warning for unnecessary soft-core
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2014-11-29
Teemu Murtola
Basic support for 'z of ...' selections
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2014-11-29
Szilárd Páll
Add kernel and compiler suport for CC 3.7 devices
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2014-11-29
Christian Wennberg
Fixed typo in amber99sb-ildn force field
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2014-11-28
Teemu Murtola
Clarify memory management for selection values
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2014-11-28
Teemu Murtola
Helper function for grouping selection positions
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2014-11-28
David van der...
Fixes recently introduced bug in gmx analyze.
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2014-11-27
Mark Abraham
Convert remaining callers of do_force to C++
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2014-11-27
Mark Abraham
Remove use of interaction_mask_indices on BG/Q
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2014-11-27
Mark Abraham
Merge branch release-4-6 into release-5-0
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2014-11-27
Teemu Murtola
Clean up gmx solvate
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2014-11-27
Teemu Murtola
Port gmx-solvate tests to use CommandLineTestBase
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2014-11-27
Mark Abraham
Merge "Merge release-5-0 into master"
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2014-11-27
Teemu Murtola
More control over file backups
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2014-11-27
Teemu Murtola
Further insert-molecules cleanup
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2014-11-26
Christoph Junghans
Merge release-5-0 into master
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2014-11-26
Roland Schulz
Fix clang with boost 1.46.1 and 1.47
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2014-11-26
Teemu Murtola
Convert surface area calculation to C++
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2014-11-26
Teemu Murtola
Add some unit tests for surface area calculation
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2014-11-26
Mark Abraham
Fix trjconv modifying fr.time unnecessarily
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2014-11-26
Ake Sandgren
Fix problem with mixed affinity mask on different nodes.
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2014-11-26
Berk Hess
Fixed triclinic 1xNx1 domain decomposition
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2014-11-26
Roland Schulz
Merge release-5-0 into master
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2014-11-26
Mark Abraham
Move code to domdec module folder
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2014-11-25
Berk Hess
Fixed twin-range + freeze + constraints
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2014-11-24
Berk Hess
Avoid NaN in rlist buffer calculation
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2014-11-24
Magnus Lundborg
When writing TNG the input must contain molecule data.
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2014-11-24
David van der...
Added warnings for ewald-geometry and surface-epsilon
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2014-11-23
Teemu Murtola
Rename doc-* targets to be less generic
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2014-11-23
Roland Schulz
Set GMX_SIMD to MIC for Xeon Phi
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2014-11-21
Christoph Junghans
Added .travis.yml
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2014-11-21
Teemu Murtola
Describe doc-check in developer manual
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2014-11-21
Teemu Murtola
Skeleton for a developer manual
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2014-11-17
Szilárd Páll
Allow increasing CUDA thread block size
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2014-11-17
Szilárd Páll
Add CUDA compiler support for CC 5.0
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2014-11-14
Teemu Murtola
Refactor position-evaluated selection keyword handling
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2014-11-14
Szilárd Páll
Start nvprof profiling at counter reset
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2014-11-12
Roland Schulz
Use stat to check that paths are equivalent
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2014-11-12
Berk Hess
Corrected parameter for sorting on search grid
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2014-11-12
Berk Hess
Fix DD bonded interaction range print
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2014-11-12
Roland Schulz
Add bitmask type
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2014-11-12
Carsten Kutzner
Updated some .mdp file variables to use "-" instead...
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2014-11-09
Justin Lemkul
Removed spurious GLY dihedral in AMBER03.
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2014-11-09
Viveca Lindahl
Fixed typo in cmake warning.
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2014-11-09
Roland Schulz
Backport valgrind suppression
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2014-11-09
Roland Schulz
Fix CMP0054 cmake 3.1.0 warnings
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2014-11-05
Roland Schulz
Minor update of boost README
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2014-10-30
Teemu Murtola
Add more selection unit tests
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2014-10-30
Teemu Murtola
Fix more memory leaks in default group creation
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2014-10-30
Teemu Murtola
Fix memory leak in default index group creation
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