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alexxy/gromacs.git
2015-10-05
Mark Abraham
Merge release-5-0 into release-5-1
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2015-10-03
Mark Abraham
Fix FindFFTW behaviour
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2015-10-03
Mark Abraham
Fix mdrun -nb auto -rerun with GPU and energy groups
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2015-10-02
Teemu Murtola
Fix -seltype option for C++ tools
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2015-10-02
Carsten Kutzner
Fixed a bug in computational electrophysiology with DD
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2015-09-29
David van der...
Fixes bug in the computation of Coefficient of Thermal...
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2015-09-26
Mark Abraham
Fix reaction-field warning message
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2015-09-17
Szilard Pall
Fix broken OpenCL detection
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2015-09-16
Szilard Pall
Fix OpenCL build
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2015-09-15
Berk Hess
Detect incorrect cycle counting
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2015-09-06
Mark Abraham
Add GROMACS 5 paper to paper lists
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2015-09-02
Béla Voß
Avoid integer overflow in gmx_wham by using gmx_int64_t.
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2015-08-19
Mark Abraham
Harden FindSphinx.cmake
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2015-08-14
Mark Abraham
Bump patch version to prepare for 5.1.1
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2015-08-14
Mark Abraham
Version 5.1
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2015-08-14
Berk Hess
Make mdrun -nt work again
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2015-08-14
Justin Lemkul
Avoid segmentation fault in gmx chi.
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2015-08-13
Mark Abraham
Make it easier to find selection help
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2015-08-13
Mark Abraham
Make it easier to find selection help
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2015-08-13
Mark Abraham
Re-enable multi-GPU support in OpenCL for thread MPI
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2015-08-13
Mark Abraham
Documentation fixes
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2015-08-13
Szilard Pall
add clFlush to kick of OpenCL work
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2015-08-13
Mark Abraham
Avoid FP exception with empty .mdp file
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2015-08-12
Mark Abraham
Add documentation for energygrps with GPUs
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2015-08-12
Mark Abraham
Add to author lists
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2015-08-12
Erik Lindahl
Prevent AMD OpenCL on OS X prior to 10.10.4
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2015-08-11
Erik Lindahl
Fix for processors being offline on Arm
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2015-08-11
Mark Abraham
Abort if PME tuning is active and counters reset
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2015-08-10
James W. Barnett
Fix some stuff in user and install guide
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2015-08-10
Mark Abraham
Require tune_pme to take -mdrun parameter
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2015-08-08
Mark Abraham
Merge branch release-5-0 into release-5-1
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2015-08-08
James W. Barnett
Fix some phrases that were not appearing in manual
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2015-08-08
Mark Abraham
Fix docs of ftypes of dihedrals
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2015-08-06
Mark Abraham
Fix FindNVML.cmake
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2015-08-06
Erik Lindahl
Avoid using C++11-specific data() of std::vector
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2015-08-06
Mark Abraham
Fix thread-affinity checking
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2015-08-05
Mark Abraham
Fix em dash in new reference
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2015-08-05
Erik Lindahl
Fix PGI compiler flag
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2015-08-04
Mark Abraham
Merge release-5-0 into release-5-1
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2015-08-03
Mark Abraham
Fix use of wrongly-named GCC minor-version variable
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2015-08-03
Mark Abraham
Fix possible linking of libxml2 to zlib
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2015-07-26
Mark Abraham
Merge branch release-5-0 into release-5-1
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2015-07-26
Mark Abraham
Stop mdrun printing potentially undefined value
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2015-07-26
Mark Abraham
Version bumps after new release
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2015-07-24
Mark Abraham
Version 5.0.6
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2015-07-20
Teemu Murtola
Merge release-5-0 into release-5-1
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2015-07-19
Mark Abraham
Update advice about grompp -t
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2015-07-17
Carlo Camilloni
Fixed gmx sasa output residue numbering
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2015-07-17
Erik Lindahl
Fix incorrect warning about only using single core
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2015-07-15
Carsten Kutzner
Removed information about obsolete .edo file format
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2015-07-15
James W. Barnett
Implement zsh shell completions.
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2015-07-14
James W. Barnett
Update example old mdp file in user guide.
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2015-07-13
James W. Barnett
Fix spelling errors in user guide.
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2015-07-09
Teemu Murtola
Fix -deffnm -multi[dir]
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2015-07-08
Roland Schulz
Merge release-5-0 into release-5-1
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2015-07-08
Mark Abraham
Give bTypePerturbed a valid initial value
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2015-07-08
Mark Abraham
Fix grompp .edr IO estimate for free-energy calcs
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2015-07-08
Roland Schulz
Merge release-4-6 into release-5-0
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2015-07-06
Mark Abraham
First 5.1 release candidate
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2015-07-06
Berk Hess
Fix too small GPU pair count estimates
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2015-07-06
Berk Hess
Fix bug in GPU list balancing
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2015-07-05
Berk Hess
Fix DD DLB state issue
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2015-07-05
Berk Hess
Fix bug in GPU list balancing
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2015-07-04
Teemu Murtola
Fix copy-paste bug in gmx distance
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2015-07-04
Berk Hess
Obey OpenMP thread count limit with tMPI
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2015-07-04
Berk Hess
Fix two PME DLB trigger issues
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2015-07-03
Mark Abraham
Fix ThreadMPI GPU assumptions
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2015-07-03
Berk Hess
Correct grompp pull warning message
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2015-07-02
Szilard Pall
Fix OpenCL compilation errors.
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2015-07-02
Teemu Murtola
Remove status messages about Sphinx detection
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2015-06-30
Berk Hess
Fix inconsistent OpenMP automation
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2015-06-30
Mark Abraham
Document how to add and use NVML support
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2015-06-30
Mark Abraham
Avoid GPU data race also with OpenCL
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2015-06-30
Berk Hess
enabled 1 PP + 1 PME node
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2015-06-30
Berk Hess
Add checks for inefficient resource usage
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2015-06-30
Mark Abraham
Add support for flushing WDDM queue
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2015-06-29
Mark Abraham
Merge "Merge branch release-5-0"
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2015-06-29
Erik Lindahl
Fix OS X openCL builds
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2015-06-29
Erik Lindahl
Fix bugs in gmx dos
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2015-06-29
Erik Lindahl
Replace functions deprecated in OpenCL 1.2
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2015-06-29
Teemu Murtola
Only accept exact matches for selection keywords
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2015-06-29
Mark Abraham
Merge branch release-5-0
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2015-06-29
Mark Abraham
Documented build types in developer guide
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2015-06-29
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-29
anca
Implement OpenCL support
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2015-06-29
Mark Abraham
Add MSAN build type
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2015-06-29
Erik Lindahl
Fix bug removing multiple dihedrals in main rtp entries
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2015-06-29
Mark Abraham
Fix all use of nbnxn_simd.h
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2015-06-29
Teemu Murtola
Make some unit tests skip file system access
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2015-06-29
Erik Lindahl
Removed gmx protonate tool
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2015-06-29
Berk Hess
Improve DLB+PME tuning with GPUs
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2015-06-29
Szilard Pall
Fix CUDA inter-stream synchronization issue
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2015-06-28
Erik Lindahl
Fix double precision reference SIMD and gcc bug
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2015-06-28
Erik Lindahl
Fix one error and compiler warnings with Cuda & clang-3.6
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2015-06-28
Peter Kasson
Append _pullx_ and _pullf to pull files when -deffnm...
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2015-06-28
Roland Schulz
Remove unused cmake files
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2015-06-28
Roland Schulz
Don't use check_library for libm
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2015-06-27
Berk Hess
Improve pair search thread load balance
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2015-06-27
Berk Hess
Improved the intra-GPU load balancing
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2015-06-27
Szilard Pall
Fix CUDA architecture dependent issues
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