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Merge branch release-5-1 into release-2016
2016-07-29
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-07-29
David van der Spoel
Fixes incorrect charges in OPLS/AA-L for HISD and HISE
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2016-07-28
Mark Abraham
Add toolchain flags for SSE2 compilation
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2016-07-21
Mark Abraham
Bumped patch number to prepare for future 5.1.4 release
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2016-07-14
Mark Abraham
Fix issues with using int for number of steps
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2016-07-13
Mark Abraham
Version 5.1.3
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2016-07-12
Mark Abraham
Fix trr magic number reading
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2016-07-11
Mark Abraham
Fix gmx mdrun -membed -ntmpi -1
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2016-07-11
Erik Lindahl
Fix membed with partial revert of 29943f
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2016-07-11
Michael Shirts
Fix for incorrectly setting expanded ensemble when...
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2016-07-11
Mark Abraham
Fix regressiontest download md5sum
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2016-07-09
Mark Abraham
First 2016 release candidate
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2016-07-09
Erik Lindahl
Hardware detection clean-up and pre/post-processing
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2016-07-08
Jochen Hub
Updated g_wham for the new pull setup
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2016-07-08
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-07-08
David van der Spoel
Introduce fatal error for too few frames in gmx dos.
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2016-07-08
Mark Abraham
Simplify SIMD compiler flag construction
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2016-07-08
Erik Lindahl
Add detection for ARMv7 cycle counter support
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2016-07-07
Mark Abraham
Move consistency check for number of threads
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2016-07-04
Mark Abraham
Fixes for Power7 big-endian
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2016-07-04
Szilárd Páll
Disable NVIDIA JIT cache with OpenCL
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2016-06-30
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-29
Mark Abraham
Refactor sysconf checking
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2016-06-29
Mark Abraham
Work around glibc 2.23 with CUDA
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2016-06-28
Berk Hess
Properly reset CUDA application clocks
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2016-06-28
Mark Abraham
Update to include a gcc 6.1 configuration
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2016-06-28
Mark Abraham
Fix SIMD configuration management
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2016-06-27
Mark Abraham
Removed unnecessary inter-simulation signalling
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2016-06-27
Berk Hess
Use sysconf(_SC_NPROCESSORS_ONLN)
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2016-06-27
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-24
Berk Hess
Fix Verlet buffer calculation with nstlist=1
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2016-06-23
Berk Hess
More accurate GPU list splitting
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2016-06-23
Mark Abraham
Allow use of external lmfit package
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2016-06-23
Mark Abraham
Prevent use of mdrun -maxh -multi
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2016-06-22
Berk Hess
Updated OpenCLTODOList.txt
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2016-06-22
Mark Abraham
Fix configuration-time cpuinfo code
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2016-06-22
David van der Spoel
Removed spurious r_ij in force for Morse potential...
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2016-06-22
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-22
Berk Hess
Add nbnxn pair-list rebalancing
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2016-06-22
Berk Hess
Remove OpenMP overhead at high parallelization
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2016-06-22
Berk Hess
Correct GPU pair estimate for list splitting
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2016-06-22
Mark Abraham
Adjust and document C++11 compiler tests
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2016-06-20
Mark Abraham
Update pre-submit matrix contents
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2016-06-19
Berk Hess
Remove warnings on checkpoint mismatch
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2016-06-19
Mark Abraham
Improve docs for linking stdlibc++ needed by icc
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2016-06-17
Berk Hess
Remove std::thread::hardware_concurrency()
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2016-06-17
Vedran Miletić
Report the filename and the line number on failure
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2016-06-17
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-06-17
Mark Abraham
Fix multi-sim + DD + simple distance restraints
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2016-06-13
Berk Hess
Handle constraint errors with EM
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2016-06-10
Mark Abraham
Find python for docs build quietly
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2016-06-08
Erik Lindahl
Disable static libcudart on OS X
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2016-06-07
Mark Abraham
Re-add support for linking against external TinyXML-2
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2016-06-07
Mark Abraham
Updates to documentation
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2016-06-07
Berk Hess
Fix data race in hwinfo with thread-MPI
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2016-06-02
Mark Abraham
Fix compatibility with older CMake
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2016-06-02
Mark Abraham
Make more CMake variables advanced
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2016-06-02
Mark Abraham
Ignore stderr when detecting SIMD and build info
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2016-05-31
Mark Abraham
Fix reference to vmdio.c to be vmdio.cpp
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2016-05-31
Mark Abraham
Second 2016 beta release
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2016-05-31
Berk Hess
Reposition nbnxn filler particles
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2016-05-31
Berk Hess
Avoid numerical overflow with overlapping atoms
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2016-05-31
Berk Hess
Add check for finite energies
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2016-05-28
Roland Schulz
Fix build with clang 3.1+3.2
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2016-05-27
Mark Abraham
Fix reading of bonded tables
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2016-05-26
Mark Abraham
New quote
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2016-05-21
Erik Lindahl
Disable automated FFTW3 builds on Windows
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2016-05-17
Roland Schulz
Add reference to TopoTools 1.6
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2016-05-17
Teemu Murtola
Fix some thread affinity cases
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2016-05-13
Roland Schulz
Don't use abort for fatal errors
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2016-05-12
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-05-12
Mark Abraham
GROMACS 2016 beta1 release
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2016-05-12
Vedran Miletić
Remove static function qualifier in OpenCL kernel utils
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2016-05-10
Teemu Murtola
Additional Jenkins documentation
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2016-05-10
Mark Abraham
Bump clang static analyzer to version 3.8
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2016-05-10
Mark Abraham
Minor update to sphinx dependency
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2016-05-10
Teemu Murtola
Include releng documentation to developer guide
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2016-05-10
Erik Lindahl
Fix precision loss in tabulated normal distribution
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2016-05-10
Mark Abraham
Facilitate linking with libcxx
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2016-05-10
Erik Lindahl
Flush streams when not writing newline character
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2016-05-10
Berk Hess
Optimized the vsite threading
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2016-05-10
Roland Schulz
Add OpenMP for functions limiting scaling
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2016-05-08
Mark Abraham
Fixes for clang 3.7 on PowerPC
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2016-05-08
James W. Barnett
Correct and clarify output units for fluct_props
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2016-05-08
Erik Lindahl
Fix Luzar/Chander literature reference in g_hbond
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2016-05-08
David van der Spoel
Modify lmfit library to avoid clashes with other versions.
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2016-04-28
Teemu Murtola
Use HardwareTopology to set nthreads_hw_avail
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2016-04-28
Teemu Murtola
Remove gmx_hw_info_t::ncore
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2016-04-28
Szilárd Páll
Workaround for gcc false positive warning
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2016-04-27
Teemu Murtola
Improve release workflow testing
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2016-04-27
Teemu Murtola
Disable multiple ranks for non-MPI unit tests
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2016-04-27
Mark Abraham
Merge branch release-5-1
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2016-04-27
Szilárd Páll
Fix multiple MPI ranks per node with OpenCL
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2016-04-27
Teemu Murtola
Fix issues with failing thread affinity setting
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2016-04-19
Roland Schulz
Fix numerically unstable selection test
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2016-04-19
Szilárd Páll
Move out CUDA profiler triggers from NBNXN
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2016-04-19
Berk Hess
Allow rcoulomb>rvdw with PME
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2016-04-19
Mark Abraham
Replace libxml2 with tinyxml2 for use in test code
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2016-04-19
Roland Schulz
Tune nstlist increase for KNL
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2016-04-19
Mark Abraham
Fix parse_digits_from_string
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