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Merge release-5-0 into master
[alexxy/gromacs.git]
/
src
/
2014-12-07
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-12-05
Jiri Kraus
Add optional NVIDIA Management Library (NVML) Integration
tree
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commitdiff
2014-12-05
Mark Abraham
Clean up non-PME part of ewald module
tree
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commitdiff
2014-12-05
Mark Abraham
Make mdrun print the list of compatible GPUs
tree
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commitdiff
2014-12-05
Mark Abraham
Move threading support into listed-forces module
tree
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commitdiff
2014-12-05
Mark Abraham
Created do_force_listed and moved code to the module
tree
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commitdiff
2014-12-05
Berk Hess
Make domdec a proper module
tree
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commitdiff
2014-12-05
Berk Hess
Clarified grompp pull error messages
tree
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commitdiff
2014-12-05
Teemu Murtola
Improve selection parsing error reporting
tree
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commitdiff
2014-12-05
Berk Hess
Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV
tree
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commitdiff
2014-12-05
Teemu Murtola
Non-periodic nbsearch with grid based on bounding box
tree
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commitdiff
2014-12-02
Teemu Murtola
Add 'gmx pairdist' tool as partial g_mindist replacement
tree
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commitdiff
2014-12-02
Teemu Murtola
Analysis grid nbsearch for more cases
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commitdiff
2014-12-01
Berk Hess
Added warning for unnecessary soft-core
tree
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commitdiff
2014-11-29
Teemu Murtola
Basic support for 'z of ...' selections
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commitdiff
2014-11-29
Szilárd Páll
Add kernel and compiler suport for CC 3.7 devices
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commitdiff
2014-11-28
Teemu Murtola
Clarify memory management for selection values
tree
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commitdiff
2014-11-28
Teemu Murtola
Helper function for grouping selection positions
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commitdiff
2014-11-28
David van der Spoel
Fixes recently introduced bug in gmx analyze.
tree
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commitdiff
2014-11-27
Mark Abraham
Convert remaining callers of do_force to C++
tree
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commitdiff
2014-11-27
Mark Abraham
Remove use of interaction_mask_indices on BG/Q
tree
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commitdiff
2014-11-27
Mark Abraham
Merge branch release-4-6 into release-5-0
tree
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commitdiff
2014-11-27
Teemu Murtola
Clean up gmx solvate
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commitdiff
2014-11-27
Teemu Murtola
Port gmx-solvate tests to use CommandLineTestBase
tree
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commitdiff
2014-11-27
Mark Abraham
Merge "Merge release-5-0 into master"
tree
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commitdiff
2014-11-27
Teemu Murtola
More control over file backups
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commitdiff
2014-11-27
Teemu Murtola
Further insert-molecules cleanup
tree
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commitdiff
2014-11-26
Christoph Junghans
Merge release-5-0 into master
tree
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commitdiff
2014-11-26
Teemu Murtola
Convert surface area calculation to C++
tree
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commitdiff
2014-11-26
Teemu Murtola
Add some unit tests for surface area calculation
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commitdiff
2014-11-26
Mark Abraham
Fix trjconv modifying fr.time unnecessarily
tree
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commitdiff
2014-11-26
Ake Sandgren
Fix problem with mixed affinity mask on different nodes.
tree
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commitdiff
2014-11-26
Berk Hess
Fixed triclinic 1xNx1 domain decomposition
tree
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commitdiff
2014-11-26
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-11-26
Mark Abraham
Move code to domdec module folder
tree
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commitdiff
2014-11-25
Berk Hess
Fixed twin-range + freeze + constraints
tree
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commitdiff
2014-11-24
Berk Hess
Avoid NaN in rlist buffer calculation
tree
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commitdiff
2014-11-24
Magnus Lundborg
When writing TNG the input must contain molecule data.
tree
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commitdiff
2014-11-24
David van der Spoel
Added warnings for ewald-geometry and surface-epsilon
tree
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commitdiff
2014-11-23
Roland Schulz
Set GMX_SIMD to MIC for Xeon Phi
tree
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commitdiff
2014-11-17
Szilárd Páll
Allow increasing CUDA thread block size
tree
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commitdiff
2014-11-14
Teemu Murtola
Refactor position-evaluated selection keyword handling
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commitdiff
2014-11-14
Szilárd Páll
Start nvprof profiling at counter reset
tree
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commitdiff
2014-11-12
Roland Schulz
Use stat to check that paths are equivalent
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commitdiff
2014-11-12
Berk Hess
Corrected parameter for sorting on search grid
tree
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commitdiff
2014-11-12
Berk Hess
Fix DD bonded interaction range print
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commitdiff
2014-11-12
Roland Schulz
Add bitmask type
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commitdiff
2014-11-12
Carsten Kutzner
Updated some .mdp file variables to use "-" instead...
tree
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commitdiff
2014-11-05
Roland Schulz
Minor update of boost README
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commitdiff
2014-10-30
Teemu Murtola
Add more selection unit tests
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commitdiff
2014-10-30
Teemu Murtola
Fix more memory leaks in default group creation
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commitdiff
2014-10-30
Teemu Murtola
Fix memory leak in default index group creation
tree
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commitdiff
2014-10-30
Roland Schulz
Merge "Merge release-5-0 into master"
tree
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commitdiff
2014-10-29
Teemu Murtola
Merge release-5-0 into master
tree
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commitdiff
2014-10-29
Teemu Murtola
Improve analysis nbsearch grid mapping
tree
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commitdiff
2014-10-28
Teemu Murtola
Avoid common.h inclusion in CUDA code
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commitdiff
2014-10-26
Roland Schulz
Add Windows support for host-/username
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commitdiff
2014-10-23
Teemu Murtola
Move truncate() wrapper to futil.h
tree
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commitdiff
2014-10-23
Teemu Murtola
Encapsulate use of nice()
tree
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commitdiff
2014-10-22
Teemu Murtola
Collect more platform-specific code to sysinfo.h
tree
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commitdiff
2014-10-22
Teemu Murtola
Rename common.h to classhelpers.h
tree
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commitdiff
2014-10-22
Teemu Murtola
Move basic macros from common.h to basedefinitions.h
tree
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commitdiff
2014-10-22
Roland Schulz
Remove Catamount cmake
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commitdiff
2014-10-21
Roland Schulz
Fix C++11 flags for MingW
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commitdiff
2014-10-20
Roland Schulz
Create scoped_cptr to replace scoped_ptr_sfree
tree
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commitdiff
2014-10-20
Roland Schulz
Used IWYU to partially clean up some includes
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commitdiff
2014-10-20
Berk Hess
Removed f_novirsum reduction in Verlet scheme
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commitdiff
2014-10-20
Carsten Kutzner
Fix order of ED/swap blocks during checkpoint reading.
tree
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commitdiff
2014-10-17
Mark Abraham
Extend gmock to turn off socket listener
tree
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commitdiff
2014-10-17
Mark Abraham
Move code to what will become the ewald module
tree
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commitdiff
2014-10-15
Mark Abraham
Converted many integrator-loop files to C++
tree
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commitdiff
2014-10-14
David van der Spoel
Reorganizing analysis of correlation functions.
tree
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commitdiff
2014-10-14
Teemu Murtola
Use analysis nbsearch in insert-molecules
tree
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commitdiff
2014-10-13
Mark Abraham
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-10-12
Roland Schulz
Fix misidentification of dot in path name
tree
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commitdiff
2014-10-11
Teemu Murtola
Clean up gmx insert-molecules
tree
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commitdiff
2014-10-11
Teemu Murtola
Make 'gmx insert-molecules' tests test output
tree
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commitdiff
2014-10-11
Teemu Murtola
Generalize command-line unit testing machinery
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commitdiff
2014-10-09
Mark Abraham
Fixed minor issue with NPT conserved energy
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commitdiff
2014-10-09
Mark Abraham
Clean up cshake() and resolve old issues
tree
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commitdiff
2014-10-07
Berk Hess
Fixes issue with vsiten and Verlet buffers
tree
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commitdiff
2014-10-06
Mark Abraham
Fix trjconv -split not closing files
tree
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commitdiff
2014-10-05
Roland Schulz
Allow runAsMainSingleModule to be called more than...
tree
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commitdiff
2014-10-03
Mark Abraham
Move pair-interaction code into listed-forces module
tree
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commitdiff
2014-10-03
Teemu Murtola
More robust handling for installed headers
tree
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commitdiff
2014-10-03
Mark Abraham
Unite code for handling listed pairs
tree
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commitdiff
2014-10-01
Mark Abraham
Merge release-5-0 into master
tree
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commitdiff
2014-10-01
Carsten Kutzner
Allow gmx tune_pme to skip the check for command-line...
tree
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commitdiff
2014-09-30
Erik Lindahl
Add Power8 VSX SIMD support
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commitdiff
2014-09-30
Szilard Pall
Fix incorrect LJ cut-off with GPU + PME tuning
tree
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commitdiff
2014-09-30
Berk Hess
Avoid DLB with overloaded PME ranks
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commitdiff
2014-09-30
Berk Hess
Added GPU local wait to load balancing
tree
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commitdiff
2014-09-30
Erik Lindahl
Avoid using function calls in OpenMP directives
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commitdiff
2014-09-29
Berk Hess
Domain decomposition now checks the rlist buffer
tree
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commitdiff
2014-09-29
Berk Hess
SIMD acceleration for RB dihedrals
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commitdiff
2014-09-29
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
tree
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commitdiff
2014-09-29
Berk Hess
Avoid PME tuning decreasing rcoulomb
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commitdiff
2014-09-29
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-09-29
Berk Hess
Fix calc_grid avoiding PME grid factor 84
tree
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commitdiff
2014-09-26
Rossen Apostolov
Converted swap module to C++.
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