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Fixed GB interactions for release-4-6
[alexxy/gromacs.git]
/
src
/
2013-01-16
Erik Lindahl
Fixed GB interactions for release-4-6
tree
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commitdiff
2013-01-16
Berk Hess
split off pick_nbnxn_resource from nbnxn_pick_nbnxn
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commitdiff
2013-01-16
Mark Abraham
Quiet stderr output, particularly for multi-simulations
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commitdiff
2013-01-16
Michael Shirts
fixes issues with pressure control and infrequent evalu...
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commitdiff
2013-01-15
Mark Abraham
Merge "Hid nbnxn kernel names behind a lookup function...
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commitdiff
2013-01-15
Sander Pronk
Merge "Continuation of documentation for expanded ensem...
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commitdiff
2013-01-14
Mark Abraham
Hid nbnxn kernel names behind a lookup function
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commitdiff
2013-01-14
Carsten Kutzner
Essential dynamics output file now in .xvg format
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commitdiff
2013-01-13
Roland Schulz
Merge "Fixes for md-vv and rerun" into release-4-6
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commitdiff
2013-01-13
Roland Schulz
Merge "fixed resetting states with parallel Verlet...
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commitdiff
2013-01-13
Roland Schulz
Proper fix for copyrite cuda dependence
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commitdiff
2013-01-13
Michael Shirts
Fixes for md-vv and rerun
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commitdiff
2013-01-13
Berk Hess
fixed resetting states with parallel Verlet scheme
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commitdiff
2013-01-13
Christoph Junghans
Merge "Remove unused bfunc.h." into release-4-6
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commitdiff
2013-01-13
Christoph Junghans
Merge "Clarified some comments & warnings about thread...
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commitdiff
2013-01-13
Christoph Junghans
Merge "Manage BlueGene/Q configuration" into release-4-6
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commitdiff
2013-01-13
Christoph Junghans
Merge "Re-organize BlueGene toolchain files" into relea...
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commitdiff
2013-01-13
Christoph Junghans
Merge "Changed defaults for building shared libraries...
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commitdiff
2013-01-13
Mark Abraham
Clarified some comments & warnings about thread pinning
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commitdiff
2013-01-13
Roland Schulz
Merge "prepared the nbnxn code for non-x86 SIMD" into...
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commitdiff
2013-01-13
Mark Abraham
Manage BlueGene/Q configuration
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commitdiff
2013-01-13
Mark Abraham
Merge "Added basic CPU topology information to cpuid...
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commitdiff
2013-01-13
Teemu Murtola
Remove unused bfunc.h.
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commitdiff
2013-01-12
Berk Hess
prepared the nbnxn code for non-x86 SIMD
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commitdiff
2013-01-12
Christoph Junghans
Merge "Added missing export" into release-4-6
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commitdiff
2013-01-11
Erik Lindahl
Merge "made SHAKE work again with particle decompostion...
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commitdiff
2013-01-11
Roland Schulz
Merge "time the GPU force clearing async launch overhea...
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commitdiff
2013-01-11
Christoph Junghans
Merge "console and log output improvements" into releas...
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commitdiff
2013-01-11
Christoph Junghans
Merge "Fix CUDA being quiet and mark all CUDA_* as...
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commitdiff
2013-01-11
Erik Lindahl
Added basic CPU topology information to cpuid code
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commitdiff
2013-01-11
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2013-01-11
Berk Hess
made SHAKE work again with particle decompostion
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commitdiff
2013-01-11
Erik Lindahl
Merge "fixed nbnxn no LJ comb.rule AVX256 PME kernel...
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commitdiff
2013-01-11
Szilard Pall
time the GPU force clearing async launch overhead
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commitdiff
2013-01-11
Szilard Pall
console and log output improvements
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commitdiff
2013-01-11
David van der Spoel
Fixes #994 confusion in atomprop.
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commitdiff
2013-01-11
Roland Schulz
Merge "Handle compiler flags more flexibly" into releas...
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commitdiff
2013-01-11
Christoph Junghans
Merge "Remove incorrect assert added by 05f9a740" into...
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commitdiff
2013-01-10
Berk Hess
fixed nbnxn no LJ comb.rule AVX256 PME kernel
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commitdiff
2013-01-10
Erik Lindahl
Fixed flop-accounting for periodic improper dihedrals
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commitdiff
2013-01-10
Mark Abraham
Merge "Revert default rlist/rvdw/rcoulomb to valid...
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commitdiff
2013-01-10
Mark Abraham
Merge "fixed bug with Verlet + DD + bonded atom communi...
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commitdiff
2013-01-10
Roland Schulz
Remove incorrect assert added by 05f9a740
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commitdiff
2013-01-10
Roland Schulz
Merge "Move Windows shared/static options to later...
tree
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commitdiff
2013-01-10
Roland Schulz
Merge "Remove workaround" into release-4-6
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commitdiff
2013-01-10
Berk Hess
fixed bug with Verlet + DD + bonded atom communication
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commitdiff
2013-01-10
Erik Lindahl
Remove broken g_dih tool
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commitdiff
2013-01-10
Mark Abraham
Merge "Fixes SSE/AVX compilation under Windows" into...
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commitdiff
2013-01-10
Erik Lindahl
Revert default rlist/rvdw/rcoulomb to valid values...
tree
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commitdiff
2013-01-10
Erik Lindahl
Fixes SSE/AVX compilation under Windows
tree
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commitdiff
2013-01-09
Erik Lindahl
Merge "Corrected gmxcheck output for Gromos96 bonds...
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commitdiff
2013-01-09
Justin Lemkul
Corrected gmxcheck output for Gromos96 bonds.
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commitdiff
2013-01-09
Roland Schulz
Merge "Added work-around for gcc bug in AVX intrinsincs...
tree
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commitdiff
2013-01-09
Roland Schulz
Merge "Add check to remove zero Charmm dihedrals" into...
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commitdiff
2013-01-09
Roland Schulz
Merge "[tools] g_sans - add trajectory avereging" into...
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commitdiff
2013-01-09
Erik Lindahl
Added work-around for gcc bug in AVX intrinsincs formal...
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commitdiff
2013-01-08
Erik Lindahl
Add check to remove zero Charmm dihedrals
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commitdiff
2013-01-08
Roland Schulz
Merge "Reduce use of monolithic sets of compiler flags...
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commitdiff
2013-01-07
Roland Schulz
Merge "fixed nbnxn AVX-256 Ewald table pointer alignmen...
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commitdiff
2013-01-07
Roland Schulz
Merge "cmake: remove double-negative quotes logic"...
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commitdiff
2013-01-07
Roland Schulz
Merge "Print out atom numbers in g_rmsf" into release...
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commitdiff
2013-01-07
Berk Hess
fixed nbnxn AVX-256 Ewald table pointer alignment
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commitdiff
2013-01-07
Roland Schulz
Merge "Ignore bool cast warning for MSVC and C++" into...
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commitdiff
2013-01-07
David van der Spoel
Merge "Removed reference to nonexistent file in g_helix...
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commitdiff
2013-01-07
Christoph Junghans
cmake: remove double-negative quotes logic
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commitdiff
2013-01-07
Roland Schulz
Merge "improved reporting of failed affinity setting...
tree
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commitdiff
2013-01-07
Roland Schulz
Merge "Fixed format error in online manual." into relea...
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commitdiff
2013-01-07
Roland Schulz
Merge "Fixed a bug that with multiple exchanges" into...
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commitdiff
2013-01-07
Roland Schulz
Merge "Essential dynamics: fixed restarts when ED group...
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commitdiff
2013-01-07
Roland Schulz
Merge "minor speed-up and code clean-up in nbnxn kernel...
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commitdiff
2013-01-07
Christoph Junghans
Merge "Make gmx_cpuid.h self-standing." into release-4-6
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commitdiff
2013-01-05
Justin Lemkul
Removed reference to nonexistent file in g_helix.
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commitdiff
2013-01-04
Teemu Murtola
Merge "Minor fixes to g_angle help description." into...
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commitdiff
2013-01-04
Teemu Murtola
Merge "add an option to not build the template" into...
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commitdiff
2013-01-04
Teemu Murtola
Merge "Add missing defines to PKG_CFLAGS" into release-4-6
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commitdiff
2013-01-04
Teemu Murtola
Merge "Fixed error message for zwitterion residues...
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commitdiff
2013-01-03
Christoph Junghans
Add missing defines to PKG_CFLAGS
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commitdiff
2013-01-03
Roland Schulz
Merge "Fixed GMXRC so we are not polluting standard...
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commitdiff
2013-01-03
Christoph Junghans
Merge "Remove non-functional PowerPC invsqrt." into...
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commitdiff
2013-01-02
Berk Hess
minor speed-up and code clean-up in nbnxn kernels
tree
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commitdiff
2013-01-02
Szilard Pall
improved reporting of failed affinity setting
tree
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commitdiff
2013-01-01
Michael Shirts
Fixed a bug that with multiple exchanges
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commitdiff
2012-12-30
Erik Lindahl
Merge "Thread-MPI fixes for i386 llvm & simplification...
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commitdiff
2012-12-30
Teemu Murtola
Remove non-functional PowerPC invsqrt.
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commitdiff
2012-12-30
Teemu Murtola
Remove superfluous memory allocation.
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commitdiff
2012-12-30
Christoph Junghans
cmake: add option to install libmd as libgmxmd
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commitdiff
2012-12-29
Sander Pronk
Thread-MPI fixes for i386 llvm & simplification of...
tree
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commitdiff
2012-12-27
Erik Lindahl
Fixed error message for zwitterion residues
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commitdiff
2012-12-27
Justin Lemkul
Minor fixes to g_angle help description.
tree
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commitdiff
2012-12-22
Alexey Shvetsov
[tools] g_sans - add trajectory avereging
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commitdiff
2012-12-22
Roland Schulz
Add missing visibility exports
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commitdiff
2012-12-21
Christoph Junghans
Merge "Remove non-functional compiler override for...
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commitdiff
2012-12-21
Erik Lindahl
Fixed gmx_cpuid not working on non-x86
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commitdiff
2012-12-20
Szilard Pall
fix incorrect gmx_fatal argument order
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commitdiff
2012-12-20
Erik Lindahl
Merge "cmake: added option to disable quotes" into...
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commitdiff
2012-12-20
Erik Lindahl
Merge "Small fix for g_tune_pme" into release-4-6
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commitdiff
2012-12-20
Erik Lindahl
Merge "Fixes for andersen temperature control" into...
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commitdiff
2012-12-20
Erik Lindahl
Merge "Fixes for expanded ensemble and HREPEX" into...
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commitdiff
2012-12-20
Christoph Junghans
Merge "Fixed AVX256 double-precision kernels for gcc...
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commitdiff
2012-12-20
Christoph Junghans
cmake: added option to disable quotes
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commitdiff
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