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Fix one error and compiler warnings with Cuda & clang-3.6
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
Improved the intra-GPU load balancing
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2015-06-27
Szilard Pall
Fix CUDA architecture dependent issues
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2015-06-27
Erik Lindahl
Fix IBM VSX SIMD compiles with xlc
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2015-06-27
Berk Hess
Reduce the use of nbnxn_consts.h
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2015-06-27
Berk Hess
Corrected nstcalclr/nstfep/nst_repl_ex checks
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2015-06-27
Erik Lindahl
Merge "Merge release-5-0 into master"
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2015-06-27
Teemu Murtola
Document tool changes in 5.1
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2015-06-26
Erik Lindahl
Fix compile issues on K computer
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2015-06-26
Berk Hess
Fixed Verlet buffer issue with 2-wide SIMD
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2015-06-26
Erik Lindahl
Fix buffer size issues in string database
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2015-06-26
Mark Abraham
Fix mdrun -confout sometimes affecting final .edr frame
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2015-06-25
Berk Hess
Intermolecular bonded interaction support added
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2015-06-25
Szilard Pall
Add missing macro undef in CUDA NB kernel
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2015-06-25
Roland Schulz
Fix Wundef warnings
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2015-06-25
Teemu Murtola
Move documentation on tool changes from wiki
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2015-06-25
Mark Abraham
Merge "Merge release-5-0 into master"
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2015-06-25
Berk Hess
Reenabled SIMD kernels without cut-offs
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2015-06-24
Erik Lindahl
Avoid accessing hackblocks for x2top
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2015-06-24
Magnus Lundborg
Update header when appending to TNG file.
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2015-06-24
Berk Hess
GPU Ewald table kernel now uses CPU spacing
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2015-06-24
Berk Hess
Avoid GPU selection with GPU emulation
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2015-06-24
Berk Hess
Minor reformatting of SIMD mismatch message
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2015-06-24
Berk Hess
Add sugar to print empty line in printBinaryInformation
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2015-06-23
Erik Lindahl
Updated physical constants from NIST 2010 CODATA
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2015-06-23
Erik Lindahl
Removed buggy -smooth hack in hbond module
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2015-06-22
Berk Hess
Update launch configuration for physical nodes
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2015-06-22
Roland Schulz
Fix GMX_ALIGNMENT for MSVC 2012 and 2013
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2015-06-22
Berk Hess
Avoid fp exceptions in pair search debug
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2015-06-22
Erik Lindahl
Fix compiler warnings in cmake tests
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2015-06-22
Erik Lindahl
Use MPI_THREAD_FUNNELED when available
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2015-06-22
Roland Schulz
Fix cmake 3.1 warnings with MSVC
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2015-06-22
Erik Lindahl
Fix segfault in random access XTC searching
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2015-06-22
Erik Lindahl
Fix argument order error for g_rmsdist
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2015-06-22
Erik Lindahl
Fix gro errors with PDB insertion codes
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2015-06-22
Berk Hess
Replaced hardware threads by logical cores in output
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2015-06-21
Szilard Pall
fix CPU core oversubscription detection
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2015-06-20
Erik Lindahl
Updated docs for g_gyrate
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2015-06-20
Erik Lindahl
Fix potential buffer overflow in pdb2gmx
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2015-06-20
Erik Lindahl
Disallow infinite epsilon with PME or GB.
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2015-06-20
Erik Lindahl
Remove GMX_MAX_MPI_THREADS
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2015-06-20
Erik Lindahl
Fix reproducibility bug in fft5d
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2015-06-20
Erik Lindahl
Handle multidir/multisim with single argument correctly
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2015-06-18
Berk Hess
Reduced the cost of the pull communication
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2015-06-18
Mark Abraham
Fix typo in GMX_BUILD_OWN_FFTW message
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2015-06-17
Teemu Murtola
Minor clean up for refdata.*
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2015-06-17
Teemu Murtola
Improve logic for automatic selection names
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2015-06-17
Berk Hess
Refactored pull data structures
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2015-06-16
Mark Abraham
Stop people installing into the build tree
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2015-06-16
Erik Lindahl
Fix CUDA version info in NVML application clock warning
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2015-06-16
Erik Lindahl
Add membrane embedding docs
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2015-06-16
Berk Hess
Added missing DD cycle counting
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2015-06-16
Erik Lindahl
Updated FFTW recommendations in install-guide.
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2015-06-16
Mark Abraham
Move code for managing mdrun -cpi and -append
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2015-06-16
Berk Hess
Automated the -gpu_id option
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2015-06-16
Erik Lindahl
Fix segfault with timer reset and -nb cpu
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2015-06-16
Erik Lindahl
Avoid warning about affinity on Blue Gene, reduce warnings
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2015-06-16
Mark Abraham
Fix pairs_nb not recognized as part of moleculetype
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2015-06-16
Mark Abraham
Add unit tests for ArrayRef
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2015-06-16
Roland Schulz
Fix warning in uncrustify
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2015-06-15
Erik Lindahl
Fix OS X FFTW build failures introduced 86a772
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2015-06-15
Erik Lindahl
Fixed SIMD detection and flags common for IBM archs
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2015-06-13
Berk Hess
Hardware reporting now covers all nodes
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2015-06-12
Teemu Murtola
Update help output
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2015-06-12
Teemu Murtola
Initial docs for Jenkins integration
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2015-06-12
Teemu Murtola
Initial build system documentation in dev guide
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2015-06-12
Teemu Murtola
Improve Jenkins docs build
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2015-06-11
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
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2015-06-11
Mark Abraham
Handle timing better in Jenkins
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2015-06-11
Teemu Murtola
Script for Jenkins documentation build
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2015-06-11
Mark Abraham
Clean up vsite interaction clean-up code
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2015-06-09
Mark Abraham
Document limitations of trjconv -dump
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2015-06-09
Teemu Murtola
Misc. improvements to docs build system
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2015-06-09
Teemu Murtola
Improve user guide text for command line interface
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2015-06-07
Erik Lindahl
Fix out-of-range integer literals for threefry
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2015-06-06
Szilard Pall
Optimize atomic accumulation in CUDA NB kernel
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2015-06-06
Roland Schulz
Use stat to check that paths are equivalent
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2015-06-05
Roland Schulz
Reenable lincs/bonded SIMD for ICC on Windows
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2015-06-05
Mark Abraham
Remove gmx_simd_check_and_reset_overflow
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2015-06-05
Berk Hess
Don't use PME ranks with GPUs and -npme=-1
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2015-06-04
Mark Abraham
Fix naming from "Gromacs" to "GROMACS"
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2015-06-04
Erik Lindahl
More new quotes
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2015-06-04
Teemu Murtola
Fix potential FPE in selection tests
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2015-06-04
Teemu Murtola
Support rst tables in tool help texts
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2015-06-03
Roland Schulz
Use stack buffer for LINCS&bonded gather/scatter
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2015-06-02
Rossen Apostolov
Converted random module to C++.
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2015-05-28
Teemu Murtola
Additional selection examples
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2015-05-27
Berk Hess
Refactoring of PME load balancing
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2015-05-27
Rossen Apostolov
Converted pulling code to C++.
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2015-05-26
Mark Abraham
Avoid possible floating-point exception
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2015-05-24
Teemu Murtola
Include selection keyword details in user guide
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2015-05-23
Mark Abraham
Fix misuse of gmx_simd_check_and_reset_overflow
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2015-05-22
Teemu Murtola
Base to get all 'gmx help' contents to user guide
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2015-05-22
Teemu Murtola
Avoid crash with empty reference for 'same as' selection
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2015-05-22
Teemu Murtola
Add subsection depth to HelpWriterContext
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2015-05-22
Teemu Murtola
Add note about atom order in selections
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2015-05-21
Teemu Murtola
Restructure CommandLineModuleManager tests
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