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alexxy/gromacs.git
2016-09-08
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-09-08
Mark Abraham
Bumped patch number to prepare for future 5.1.5 release
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2016-09-07
Mark Abraham
Version 5.1.4
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2016-09-07
Mark Abraham
Removed HIS1 from oplsaa and charmm definitions
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2016-09-07
Mark Abraham
Fix LYN charges in amber03
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2016-09-07
Mark Abraham
Fix amber03 HIP charges
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2016-09-06
Mark Abraham
Work around glibc 2.23 with CUDA
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2016-09-06
Berk Hess
Fix bug with conjugate-gradient and OpenMP
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2016-09-05
Berk Hess
Re-enable flexible constraints with DD
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2016-09-02
Berk Hess
Merge branch release-5-1 into release-2016
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2016-09-02
Berk Hess
Fix Parrinello-Rahman with nstpcouple>1
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2016-08-30
Berk Hess
Make virial reproducible
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2016-08-27
Mark Abraham
Stop using gmx_fatal in grompp
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2016-08-27
Roland Schulz
Fix build with GMX_USE_TNG=off
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2016-08-25
Jochen Hub
Fixed bug in gmx insert-molecules.
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2016-08-24
Berk Hess
Fix Ewald surface+3DC corrections
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2016-08-24
Berk Hess
Merge branch release-5-1 into release-2016
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2016-08-23
Berk Hess
Remove variable precision gro writing
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2016-08-17
Berk Hess
Fixed opening of wall table files
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2016-08-15
Mark Abraham
Fixes for BG/Q platform files and install guide
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2016-08-15
Berk Hess
Reduce FE pair-list memory usage
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2016-08-12
Mark Abraham
Bump number to prepare for first patch release
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2016-08-10
Berk Hess
Fix deadlock with thread-MPI
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2016-08-09
Berk Hess
Fix twin-cutoff for GPU LJ pot-switch
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2016-08-04
Mark Abraham
Version 2016
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2016-08-04
Teemu Murtola
Fix/improve doc links in template/README
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2016-08-03
David van der...
Three new quotes.
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2016-08-03
Vedran Miletić
Use only legal characters in OpenCL cache filename
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2016-07-31
David van der...
Merge "Merge branch release-5-1 into release-2016"...
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2016-07-30
Vedran Miletić
Document gmx_cgsort_t and gmx_domdec_sort_t structs
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2016-07-29
Mark Abraham
Improve handling of gmock and gcc6
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2016-07-29
Mark Abraham
Merge branch release-5-1 into release-2016
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2016-07-29
David van der...
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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2016-07-09
Erik Lindahl
Prevent fragile use cases of checkpoint appending
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2016-07-08
Erik Lindahl
Update affinity checking for Intel compiler
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2016-07-08
Vedran Miletić
Print working dir before command line
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2016-07-08
David van der...
Merge "Merge branch release-5-1 into release-2016"...
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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...
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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2016-07-08
Erik Lindahl
Work around compiler issue with random test
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2016-07-08
Szilárd Páll
Add PDF metadata to the manual
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2016-07-08
Szilárd Páll
User guide clarifications
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2016-07-07
Erik Lindahl
Reduce hwloc & cpuid test requirements
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2016-07-07
Mark Abraham
Move consistency check for number of threads
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2016-07-07
Teemu Murtola
Change handling for missing releng docs
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2016-07-07
Szilárd Páll
Add user guide info on CUDA application clocks
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2016-07-07
Mark Abraham
Fix build if libcuda is found but nvcc is not
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2016-07-07
Berk Hess
Relax pull PBC check
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2016-07-05
Szilárd Páll
Document GMX_GPU_APPLICATION_CLOCKS
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2016-07-05
Berk Hess
Add checks for too much memory in g_nmeig
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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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2016-07-03
Berk Hess
Add grompp check for pull group
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2016-07-01
Mark Abraham
Fix use of _POSIX_THREAD*
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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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2016-06-27
David van der...
Made gmx dos work again.
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2016-06-26
Berk Hess
Fix vsite bug with MPI+OpenMP
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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...
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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2016-06-21
Vedran Miletić
Prevent writing to unallocated memory in mk_specbonds
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2016-06-21
Berk Hess
Fix bug with fbposres+MPI+OpenMP
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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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