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Extract IOptionsContainer from Options
[alexxy/gromacs.git]
/
src
/
2015-06-26
Erik Lindahl
Fix buffer size issues in string database
tree
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commitdiff
2015-06-26
Mark Abraham
Fix mdrun -confout sometimes affecting final .edr frame
tree
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commitdiff
2015-06-26
Alexey Shvetsov
Fix recent compilation issue in pullcode
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commitdiff
2015-06-25
Erik Lindahl
Fix edr appending and exact continuation
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commitdiff
2015-06-25
Berk Hess
Intermolecular bonded interaction support added
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commitdiff
2015-06-25
Erik Lindahl
Fix binary exact continuation for trajectories
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commitdiff
2015-06-25
Szilard Pall
Add missing macro undef in CUDA NB kernel
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commitdiff
2015-06-25
Roland Schulz
Fix Wundef warnings
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commitdiff
2015-06-25
Teemu Murtola
Move documentation on tool changes from wiki
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commitdiff
2015-06-25
Mark Abraham
Merge "Merge release-5-0 into master"
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commitdiff
2015-06-25
Berk Hess
Reenabled SIMD kernels without cut-offs
tree
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commitdiff
2015-06-25
Mark Abraham
Merge release-5-0 into master
tree
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commitdiff
2015-06-24
Mark Abraham
Merge release-4-6 into release-5-0
tree
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commitdiff
2015-06-24
Erik Lindahl
Avoid accessing hackblocks for x2top
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commitdiff
2015-06-24
Magnus Lundborg
Update header when appending to TNG file.
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commitdiff
2015-06-24
Berk Hess
GPU Ewald table kernel now uses CPU spacing
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commitdiff
2015-06-24
Berk Hess
Avoid GPU selection with GPU emulation
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commitdiff
2015-06-24
Berk Hess
Minor reformatting of SIMD mismatch message
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commitdiff
2015-06-24
Berk Hess
Add sugar to print empty line in printBinaryInformation
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commitdiff
2015-06-23
Erik Lindahl
Updated physical constants from NIST 2010 CODATA
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commitdiff
2015-06-23
Erik Lindahl
Removed buggy -smooth hack in hbond module
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commitdiff
2015-06-22
Berk Hess
Fix g_energy average/RMSD bug
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commitdiff
2015-06-22
Berk Hess
Update launch configuration for physical nodes
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commitdiff
2015-06-22
Roland Schulz
Fix GMX_ALIGNMENT for MSVC 2012 and 2013
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commitdiff
2015-06-22
Berk Hess
Avoid fp exceptions in pair search debug
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commitdiff
2015-06-22
Erik Lindahl
Use MPI_THREAD_FUNNELED when available
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commitdiff
2015-06-22
Erik Lindahl
Fix segfault in random access XTC searching
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commitdiff
2015-06-22
Erik Lindahl
Fix argument order error for g_rmsdist
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commitdiff
2015-06-22
Erik Lindahl
Fix gro errors with PDB insertion codes
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commitdiff
2015-06-22
Berk Hess
Replaced hardware threads by logical cores in output
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commitdiff
2015-06-21
Szilard Pall
fix CPU core oversubscription detection
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commitdiff
2015-06-20
Erik Lindahl
Updated docs for g_gyrate
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commitdiff
2015-06-20
Erik Lindahl
Fix potential buffer overflow in pdb2gmx
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commitdiff
2015-06-20
Erik Lindahl
Disallow infinite epsilon with PME or GB.
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commitdiff
2015-06-20
Erik Lindahl
Remove GMX_MAX_MPI_THREADS
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commitdiff
2015-06-20
Erik Lindahl
Fix reproducibility bug in fft5d
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commitdiff
2015-06-20
Erik Lindahl
Handle multidir/multisim with single argument correctly
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commitdiff
2015-06-19
Erik Lindahl
Fix incorrect shift with g_density -center
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commitdiff
2015-06-19
Roland Schulz
Fix missing include
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commitdiff
2015-06-18
Berk Hess
Reduced the cost of the pull communication
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commitdiff
2015-06-17
Szilard Pall
fix minor CUDA NB kernel performance regression
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commitdiff
2015-06-17
Teemu Murtola
Minor clean up for refdata.*
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commitdiff
2015-06-17
Teemu Murtola
Improve logic for automatic selection names
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commitdiff
2015-06-17
Berk Hess
Refactored pull data structures
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commitdiff
2015-06-16
Erik Lindahl
Fix CUDA version info in NVML application clock warning
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commitdiff
2015-06-16
Erik Lindahl
Add membrane embedding docs
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commitdiff
2015-06-16
Berk Hess
Added missing DD cycle counting
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commitdiff
2015-06-16
Mark Abraham
Move code for managing mdrun -cpi and -append
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commitdiff
2015-06-16
Berk Hess
Automated the -gpu_id option
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commitdiff
2015-06-16
Erik Lindahl
Fix segfault with timer reset and -nb cpu
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commitdiff
2015-06-16
Erik Lindahl
Avoid warning about affinity on Blue Gene, reduce warnings
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commitdiff
2015-06-16
Mark Abraham
Fix pairs_nb not recognized as part of moleculetype
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commitdiff
2015-06-16
Mark Abraham
Add unit tests for ArrayRef
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commitdiff
2015-06-16
Roland Schulz
Fix consts in bonded and clincs
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commitdiff
2015-06-15
Erik Lindahl
Fix OS X FFTW build failures introduced 86a772
tree
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commitdiff
2015-06-15
Erik Lindahl
Fixed SIMD detection and flags common for IBM archs
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commitdiff
2015-06-15
Rossen Apostolov
Building own fftw now uses version 3.3.4
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commitdiff
2015-06-14
Berk Hess
Refactored mdrun resource division
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commitdiff
2015-06-13
Berk Hess
Hardware reporting now covers all nodes
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commitdiff
2015-06-12
Mark Abraham
Fix commandline test data
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commitdiff
2015-06-12
Teemu Murtola
Update help output
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commitdiff
2015-06-12
Magnus Lundborg
TNG version 1.7.6
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commitdiff
2015-06-12
Teemu Murtola
Improve Jenkins docs build
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commitdiff
2015-06-11
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
tree
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commitdiff
2015-06-11
Mark Abraham
Handle timing better in Jenkins
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commitdiff
2015-06-11
Mark Abraham
Clean up vsite interaction clean-up code
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commitdiff
2015-06-09
Mark Abraham
Document limitations of trjconv -dump
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commitdiff
2015-06-09
Mark Abraham
Merge branch release-4-6 into release-5-0
tree
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commitdiff
2015-06-09
Teemu Murtola
Add description of relocatable binaries
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commitdiff
2015-06-09
Teemu Murtola
Resolve one TODO for command line help tests
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commitdiff
2015-06-09
Teemu Murtola
Improve user guide text for command line interface
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commitdiff
2015-06-08
Szilard Pall
add last two GROMACS paper citations
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commitdiff
2015-06-07
Erik Lindahl
Fix out-of-range integer literals for threefry
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commitdiff
2015-06-06
Szilard Pall
Optimize atomic accumulation in CUDA NB kernel
tree
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commitdiff
2015-06-06
Roland Schulz
Use stat to check that paths are equivalent
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commitdiff
2015-06-05
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2015-06-05
Roland Schulz
Reenable lincs/bonded SIMD for ICC on Windows
tree
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commitdiff
2015-06-05
Mark Abraham
Remove gmx_simd_check_and_reset_overflow
tree
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commitdiff
2015-06-05
Berk Hess
Don't use PME ranks with GPUs and -npme=-1
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commitdiff
2015-06-04
Mark Abraham
Fix naming from "Gromacs" to "GROMACS"
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commitdiff
2015-06-04
Teemu Murtola
Fix potential FPE in selection tests
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commitdiff
2015-06-04
Teemu Murtola
Refactor rst parsing for console output
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commitdiff
2015-06-04
Teemu Murtola
Replace gromacs.7 man page with gmx.1
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commitdiff
2015-06-04
Teemu Murtola
Document current help formatting
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commitdiff
2015-06-04
Teemu Murtola
Basic support for titles within tool help
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commitdiff
2015-06-04
Teemu Murtola
Support rst tables in tool help texts
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commitdiff
2015-06-03
Roland Schulz
Use stack buffer for LINCS&bonded gather/scatter
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commitdiff
2015-06-02
Rossen Apostolov
Converted random module to C++.
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commitdiff
2015-05-30
Roland Schulz
Work-around for ICC 15 on Phi
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commitdiff
2015-05-28
Teemu Murtola
Improve lists in user guide for selections
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commitdiff
2015-05-28
Teemu Murtola
Additional selection examples
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commitdiff
2015-05-27
Berk Hess
Refactoring of PME load balancing
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commitdiff
2015-05-27
Mark Abraham
Fix warnings from GCC 5
tree
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commitdiff
2015-05-27
Rossen Apostolov
Converted pulling code to C++.
tree
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commitdiff
2015-05-26
Mark Abraham
Avoid possible floating-point exception
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commitdiff
2015-05-26
Mark Abraham
Convert ewald module to C++
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commitdiff
2015-05-26
Mark Abraham
Fix use of hard-coded temporary filename
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commitdiff
2015-05-25
Teemu Murtola
Overview docs for analysis nbsearch
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commitdiff
2015-05-24
Teemu Murtola
Include selection keyword details in user guide
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commitdiff
2015-05-23
Mark Abraham
Fix misuse of gmx_simd_check_and_reset_overflow
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commitdiff
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