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alexxy/gromacs.git
2013-01-18
Szilard Pall
remove unnecessary cmake messages
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2013-01-17
Mark Abraham
Gromacs install guide updates.
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2013-01-17
Mark Abraham
Merge "Remove unnecessary ICC flags affecting performan...
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2013-01-17
Mark Abraham
Merge "improved CUDA kernel performance by pre-loading...
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2013-01-17
Christoph Junghans
Merge "Added note about make_edi and flooding in ED...
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2013-01-17
Christoph Junghans
Merge "use the compiler version provided by CMake ...
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2013-01-17
Roland Schulz
Merge "Merge branch 'release-4-5-patches' into release...
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2013-01-17
Szilárd Páll
Merge changes I930b316c,Iea4283e0,I103648f8 into releas...
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2013-01-17
Roland Schulz
Remove unnecessary ICC flags affecting performance
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2013-01-17
Mark Abraham
BlueGene/Q installation notes
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2013-01-17
Mark Abraham
Merge branch 'release-4-5-patches' into release-4-6
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2013-01-17
Christoph Junghans
Merge "note the reason for auto-disabling GPU support...
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2013-01-17
Mark Abraham
Merge "Added mdp option 'calc-lambda-neighbors'." into...
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2013-01-17
Roland Schulz
Merge "clarify wording of GPU driver-related notes...
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2013-01-17
Mark Abraham
Fix trjconv -sub with .trr files
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2013-01-17
Berk Hess
fixed SD+BD integration slowing down with OpenMP threads
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2013-01-17
Roland Schulz
Run regressiontests from build
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2013-01-17
Berk Hess
improved CUDA kernel performance by pre-loading cj
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2013-01-17
Sander Pronk
Added mdp option 'calc-lambda-neighbors'.
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2013-01-17
Sander Pronk
Fixes to free energy code, output & g_bar compatibility.
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2013-01-17
Carsten Kutzner
Added note about make_edi and flooding in ED paragraph
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2013-01-17
Szilárd Páll
use the compiler version provided by CMake >=2.8.9
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2013-01-17
Szilárd Páll
note the reason for auto-disabling GPU support in CMake
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2013-01-17
Szilárd Páll
clarify wording of GPU driver-related notes
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2013-01-17
Mark Abraham
Finally move OpenMM to contrib
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2013-01-17
Roland Schulz
Fix confusing gmx_header_config.h include
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2013-01-17
Szilard Pall
don't use polling with new driver
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2013-01-17
Christoph Junghans
clean up fortran name mangling
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2013-01-17
Berk Hess
fixed nbnxn hybrid mode with OpenMP
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2013-01-17
Berk Hess
made PME load balancing + DD DLB more efficient
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2013-01-16
Carsten Kutzner
Made g_tune_pme work correctly again with thread-MPI...
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2013-01-16
Roland Schulz
Don't cache ${FFTW}_HAVE_(SIMD|AVX)
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2013-01-16
Erik Lindahl
Fixed GB interactions for release-4-6
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2013-01-16
Berk Hess
split off pick_nbnxn_resource from nbnxn_pick_nbnxn
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2013-01-16
Mark Abraham
Quiet stderr output, particularly for multi-simulations
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2013-01-16
Michael Shirts
fixes issues with pressure control and infrequent evalu...
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2013-01-16
Christoph Junghans
Remove debug statment
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2013-01-15
Roland Schulz
Fix missing replacement/typo
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2013-01-15
Mark Abraham
Merge "Hid nbnxn kernel names behind a lookup function...
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2013-01-15
Christoph Junghans
Merge "Added fatal error for constraints + L-BFGS minim...
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2013-01-15
Christoph Junghans
Merge "disable OpenMP with all OS X gcc 4.2-based compi...
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2013-01-15
Sander Pronk
Merge "Continuation of documentation for expanded ensem...
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2013-01-15
Mark Abraham
Velocity-verlet integrators and v-rescale are broken
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2013-01-15
Michael Shirts
Continuation of documentation for expanded ensemble.
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2013-01-15
Szilárd Páll
disable OpenMP with all OS X gcc 4.2-based compilers
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2013-01-14
Mark Abraham
Added fatal error for constraints + L-BFGS minimizer
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2013-01-14
Mark Abraham
Hid nbnxn kernel names behind a lookup function
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2013-01-14
Carsten Kutzner
Essential dynamics output file now in .xvg format
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2013-01-14
David van der...
Merge "Fixing trjconv -sub" into release-4-5-patches
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2013-01-14
David van der...
Merge "Noting that and why gmxdump -s -sys is broken...
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2013-01-13
Roland Schulz
Merge "Fixes for md-vv and rerun" into release-4-6
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2013-01-13
Roland Schulz
Merge "fixed resetting states with parallel Verlet...
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2013-01-13
Mark Abraham
Updated code checks with distance restraints
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2013-01-13
Mark Abraham
Fixing trjconv -sub
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2013-01-13
Roland Schulz
Proper fix for copyrite cuda dependence
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2013-01-13
Michael Shirts
Fixes for md-vv and rerun
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2013-01-13
Berk Hess
fixed resetting states with parallel Verlet scheme
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2013-01-13
Christoph Junghans
Merge "Remove unused bfunc.h." into release-4-6
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2013-01-13
Mark Abraham
Noting that and why gmxdump -s -sys is broken
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2013-01-13
Christoph Junghans
Merge "Clarified some comments & warnings about thread...
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2013-01-13
Christoph Junghans
Merge "Manage BlueGene/Q configuration" into release-4-6
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2013-01-13
Christoph Junghans
Merge "Re-organize BlueGene toolchain files" into relea...
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2013-01-13
Christoph Junghans
Merge "Changed defaults for building shared libraries...
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2013-01-13
Mark Abraham
Clarified some comments & warnings about thread pinning
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2013-01-13
Roland Schulz
Merge "prepared the nbnxn code for non-x86 SIMD" into...
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2013-01-13
Mark Abraham
Manage BlueGene/Q configuration
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2013-01-13
Mark Abraham
Re-organize BlueGene toolchain files
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2013-01-13
Mark Abraham
Changed defaults for building shared libraries
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2013-01-13
Mark Abraham
Merge "Added basic CPU topology information to cpuid...
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2013-01-13
Teemu Murtola
Remove unused bfunc.h.
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2013-01-12
Berk Hess
prepared the nbnxn code for non-x86 SIMD
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2013-01-12
Christoph Junghans
Merge "Added missing export" into release-4-6
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2013-01-11
Erik Lindahl
Merge "made SHAKE work again with particle decompostion...
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2013-01-11
Roland Schulz
Merge "time the GPU force clearing async launch overhea...
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2013-01-11
Christoph Junghans
Merge "console and log output improvements" into releas...
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2013-01-11
Christoph Junghans
Merge "Fix CUDA being quiet and mark all CUDA_* as...
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2013-01-11
Erik Lindahl
Added basic CPU topology information to cpuid code
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2013-01-11
Roland Schulz
Merge release-4-5-patches into release-4-6
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2013-01-11
Berk Hess
made SHAKE work again with particle decompostion
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2013-01-11
Erik Lindahl
Merge "fixed nbnxn no LJ comb.rule AVX256 PME kernel...
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2013-01-11
Szilard Pall
time the GPU force clearing async launch overhead
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2013-01-11
Szilard Pall
console and log output improvements
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2013-01-11
Roland Schulz
Added missing export
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2013-01-11
David van der...
Fixes #994 confusion in atomprop.
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2013-01-11
Roland Schulz
Merge "Handle compiler flags more flexibly" into releas...
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2013-01-11
Christoph Junghans
Merge "Remove incorrect assert added by 05f9a740" into...
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2013-01-10
Berk Hess
fixed nbnxn no LJ comb.rule AVX256 PME kernel
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2013-01-10
Erik Lindahl
Fixed flop-accounting for periodic improper dihedrals
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2013-01-10
Mark Abraham
Merge "Revert default rlist/rvdw/rcoulomb to valid...
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2013-01-10
Mark Abraham
Merge "fixed bug with Verlet + DD + bonded atom communi...
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2013-01-10
Roland Schulz
Remove incorrect assert added by 05f9a740
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2013-01-10
Roland Schulz
Handle compiler flags more flexibly
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2013-01-10
Erik Lindahl
Disallow the use of Clang to compile AVX_128_FMA
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2013-01-10
Roland Schulz
Merge "Move Windows shared/static options to later...
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2013-01-10
Roland Schulz
Merge "Remove workaround" into release-4-6
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2013-01-10
Berk Hess
fixed bug with Verlet + DD + bonded atom communication
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2013-01-10
Roland Schulz
Move Windows shared/static options to later point
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2013-01-10
Roland Schulz
Remove workaround
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2013-01-10
Erik Lindahl
Remove broken g_dih tool
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2013-01-10
Mark Abraham
Merge "Fixes SSE/AVX compilation under Windows" into...
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