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Update mdrun Doxygen
2015-04-08
Mark Abraham
Update mdrun Doxygen
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2015-04-08
Mark Abraham
Made pme_work_t opaque
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2015-04-01
Mark Abraham
Initialize n_tricvec field of t_pbc always
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2015-03-30
Mark Abraham
Improved man-page machinery
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2015-03-19
Mark Abraham
Extend Force sub-counters
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2015-03-13
Mark Abraham
Made GPU warning messages more user friendly
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2015-03-06
Mark Abraham
Restore wallcycle subcounter name to "Bonded F"
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2015-03-03
Mark Abraham
Re-implement gmx tune_pme -cpi
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2015-03-03
Mark Abraham
Move mdrun signalling code
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2015-03-03
Mark Abraham
Add test that plain multi-simulation works
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2015-03-02
Mark Abraham
Run replica-exchange tests with MPI enabled
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2015-03-02
Mark Abraham
Add infrastructure for running MPI integration tests
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2015-02-25
Mark Abraham
New and reorganized documentation
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2015-02-25
Mark Abraham
Add content to user guide
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2015-02-25
Mark Abraham
Split pme.c into multiple files
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2015-02-25
Mark Abraham
Add mdp-options to user guide
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2015-02-18
Mark Abraham
Reenable SIMD for R-B dihedrals
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2015-02-13
Mark Abraham
Fix mdrun-only build
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2015-02-13
Mark Abraham
Implemented documentation with sphinx
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2015-02-04
Mark Abraham
Implement user guide
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2015-02-02
Mark Abraham
Merge branch release-5-0
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2015-02-02
Mark Abraham
Avoid near-silent generation of zero energies
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2015-02-02
Mark Abraham
Fix use of simd.h
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2015-01-23
Mark Abraham
Change some listed-forces headers to be library-only
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2015-01-23
Mark Abraham
Update FindCUDA work-around
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2015-01-20
Mark Abraham
Removed gmx_header_config.h
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2015-01-16
Mark Abraham
Fix BlueGene/Q build with recent CMake
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2015-01-15
Mark Abraham
Merge branch release-5-0
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2015-01-14
Mark Abraham
Fix and suppress warnings on BlueGene/Q
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2015-01-14
Mark Abraham
Refactor OpenMP initialization
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2015-01-14
Mark Abraham
Remove temporary symlinks from pre-5.0 tool names
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2015-01-09
Mark Abraham
Remove mdrun -testverlet
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2015-01-08
Mark Abraham
Handle ivec* correctly in DD error message
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2015-01-08
Mark Abraham
Fix floating-point exception
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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
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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2014-12-13
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
Mark Abraham
Merge release-4-6 into release-5-0
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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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2014-12-08
Mark Abraham
Merge "Merge release-5-0 into master"
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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
Mark Abraham
Add basic GPU support for gmx tune-pme
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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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2014-11-27
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
Mark Abraham
Merge "Merge release-5-0 into master"
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2014-11-26
Mark Abraham
Fix trjconv modifying fr.time unnecessarily
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2014-11-26
Mark Abraham
Move code to domdec module folder
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2014-10-17
Mark Abraham
Extend gmock to turn off socket listener
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2014-10-17
Mark Abraham
Move code to what will become the ewald module
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2014-10-15
Mark Abraham
Converted many integrator-loop files to C++
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2014-10-13
Mark Abraham
Merge release-4-6 into release-5-0
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2014-10-09
Mark Abraham
Fixed minor issue with NPT conserved energy
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2014-10-09
Mark Abraham
Clean up cshake() and resolve old issues
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2014-10-06
Mark Abraham
Fix trjconv -split not closing files
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2014-10-03
Mark Abraham
Move pair-interaction code into listed-forces module
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2014-10-03
Mark Abraham
Unite code for handling listed pairs
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2014-10-01
Mark Abraham
Merge release-5-0 into master
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2014-10-01
Mark Abraham
Version bumps after new release
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2014-10-01
Mark Abraham
Version 5.0.2
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2014-09-29
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
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2014-09-23
Mark Abraham
Renamed bonded module as 'listed-forces'
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2014-09-23
Mark Abraham
Refactor mdrun integration tests
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2014-09-22
Mark Abraham
More quotes
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2014-09-18
Mark Abraham
Merge branch release-4-6 into release-5-0
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2014-09-13
Mark Abraham
Teach git that some files are binary
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2014-09-12
Mark Abraham
Minor changes to mdrun -h descriptions
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2014-09-11
Mark Abraham
Remove documentation references to optimize-fft
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2014-09-11
Mark Abraham
Convert domdec code to C++
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2014-09-05
Mark Abraham
Version bumps after new release
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2014-09-05
Mark Abraham
Version 5.0.1
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2014-09-04
Mark Abraham
Created bonded module
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2014-09-03
Mark Abraham
Fix mis-use of fabs in LAPACK
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2014-09-03
Mark Abraham
More hacking to get the template to detect and build
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2014-09-01
Mark Abraham
Fix and document issues with template.cpp
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2014-09-01
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
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2014-09-01
Mark Abraham
Fixes and updates to BlueGene/Q support
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2014-09-01
Mark Abraham
Merge branch release-4-6 into release-5-0
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2014-09-01
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
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2014-08-29
Mark Abraham
Version bump after 4.6.7
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2014-08-29
Mark Abraham
Merge branch release-4-6 into release-5-0
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2014-08-23
Mark Abraham
Generalize markdown configuration machinery
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2014-08-23
Mark Abraham
Unify documentation for webpage build
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2014-08-22
Mark Abraham
Fix zlib usage with TNG
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2014-08-21
Mark Abraham
Fix mis-use of fabs in LAPACK
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2014-08-17
Mark Abraham
Remove mdrun -seppot
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2014-08-16
Mark Abraham
Fix gmx tune_pme with LJ-PME
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2014-08-16
Mark Abraham
Fix wallcycle counting with md-vv, sd and sd2
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