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Small fix for g_tune_pme
[alexxy/gromacs.git]
/
src
/
2012-12-20
Carsten Kutzner
Small fix for g_tune_pme
tree
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commitdiff
2012-12-17
Szilárd Páll
Merge "reduced PLINCS communication with H-bond constra...
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commitdiff
2012-12-11
Christoph Junghans
Merge "Fix compilation with PGI" into release-4-6
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commitdiff
2012-12-11
Berk Hess
reduced PLINCS communication with H-bond constraints
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commitdiff
2012-12-10
Christoph Junghans
Merge "force C++ linking of the gpu_utils" into release-4-6
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commitdiff
2012-12-09
Roland Schulz
Merge "fixed GPU pair-search with GMX_CPU_ACCELERATION...
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commitdiff
2012-12-09
Roland Schulz
Merge "Fix build of template and other external code...
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commitdiff
2012-12-08
Roland Schulz
Fix compilation with PGI
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commitdiff
2012-12-07
Berk Hess
fixed GPU pair-search with GMX_CPU_ACCELERATION=None
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commitdiff
2012-12-06
Mark Abraham
Apply LGPL license to new files
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commitdiff
2012-12-06
Michael Shirts
Removing (inaccurate) virial temperature calc.
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commitdiff
2012-12-06
Sebastian Fritsch
Re-enable AdResS feature
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commitdiff
2012-12-06
Berk Hess
removed last OpenMP O(nthreads) bottleneck
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commitdiff
2012-12-05
Christoph Junghans
fixed obsolete gmx_fatal in OpenMM build
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commitdiff
2012-12-05
Mark Abraham
Merge "don't auto-set nvcc host compiler with cmake...
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commitdiff
2012-12-05
Mark Abraham
Merge "Keep FindCUDA quiet when it is not useful" into...
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commitdiff
2012-12-05
Mark Abraham
Merge "Remove TEST_TMPI_ATOMICS_ONLY" into release-4-6
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commitdiff
2012-12-05
Mark Abraham
Merge "Re-apply -dev version name between beta 1 and...
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commitdiff
2012-12-05
Roland Schulz
Merge "fixed segv in Verlet pair-search with trilinic...
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commitdiff
2012-12-05
Mark Abraham
Merge "Fixed labelling of g_hbond plots" into release-4-6
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commitdiff
2012-12-05
Roland Schulz
Merge "fixed incorrect virial with virtual sites and...
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commitdiff
2012-12-05
Berk Hess
fixed incorrect virial with virtual sites and OpenMP
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commitdiff
2012-12-05
Berk Hess
fixed segv in Verlet pair-search with trilinic DD
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commitdiff
2012-12-05
Erik Marklund
Fixed labelling of g_hbond plots
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commitdiff
2012-11-30
Szilard Pall
force C++ linking of the gpu_utils
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commitdiff
2012-11-30
Berk Hess
fixed issue with -multi and GPUs
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commitdiff
2012-11-29
Mark Abraham
Update copyright statements and change license to LGPL
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commitdiff
2012-11-29
Szilard Pall
made errors during GPU detection non-fatal
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commitdiff
2012-11-29
Mark Abraham
Merge "Bump version to 4.6-beta1" into release-4-6
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commitdiff
2012-11-29
Mark Abraham
Merge "Added .gitignore for kernel generation" into...
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commitdiff
2012-11-29
Mark Abraham
Merge "Double precision AVX-256 kernels" into release-4-6
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commitdiff
2012-11-29
Mark Abraham
Added .gitignore for kernel generation
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commitdiff
2012-11-29
Mark Abraham
Merge "Fixing issue with GPU detection reporting" into...
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commitdiff
2012-11-29
Mark Abraham
Merge "Double precision AVX_128_FMA kernels" into relea...
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commitdiff
2012-11-29
Erik Lindahl
Double precision AVX-256 kernels
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commitdiff
2012-11-29
Erik Lindahl
Double precision AVX_128_FMA kernels
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commitdiff
2012-11-29
Mark Abraham
Merge "automation for setting GMX_GPU & cmake GPU detec...
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commitdiff
2012-11-29
Szilard Pall
don't print nonbonded kernel info with GMX_NO_NONBONDED
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commitdiff
2012-11-29
Mark Abraham
Merge "SSE4.1 double precision kernels" into release-4-6
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commitdiff
2012-11-29
Mark Abraham
Merge "Double precision SSE2 kernels" into release-4-6
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commitdiff
2012-11-28
Mark Abraham
Merge "Ported back some AVX256 optimizations to SSE2...
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commitdiff
2012-11-28
Erik Lindahl
SSE4.1 double precision kernels
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commitdiff
2012-11-28
Erik Lindahl
Double precision SSE2 kernels
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commitdiff
2012-11-28
Erik Lindahl
Ported back some AVX256 optimizations to SSE2/SSE4...
tree
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commitdiff
2012-11-28
Berk Hess
fixed thread pinning with mdrun -multi
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commitdiff
2012-11-28
Mark Abraham
Merge "Fix Window-GPU build" into release-4-6
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commitdiff
2012-11-28
Christoph Junghans
Merge "Fix cpack src ignore rule" into release-4-6
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commitdiff
2012-11-28
Roland Schulz
Merge "Remove CVS files" into release-4-6
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commitdiff
2012-11-28
Erik Lindahl
128-bit AVX kernels, with FMA instructions for Opteron...
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commitdiff
2012-11-28
Christoph Junghans
Add option to internally build FFTW if selected
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commitdiff
2012-11-28
Mark Abraham
Merge "extended nbnxn x86 SIMD kernel blendv support...
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commitdiff
2012-11-28
Szilárd Páll
Merge changes I9b865c4c,Ib709290e into release-4-6
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commitdiff
2012-11-28
Szilard Pall
enable GPU emulation without GPU support
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commitdiff
2012-11-28
Berk Hess
extended nbnxn x86 SIMD kernel blendv support
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commitdiff
2012-11-28
Szilard Pall
use tMPI API for thread affinity setting
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commitdiff
2012-11-28
Sander Pronk
Fixed Windows tMPI_Thread_self().
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commitdiff
2012-11-27
Roland Schulz
Fix Window-GPU build
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commitdiff
2012-11-27
Roland Schulz
Remove CVS files
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commitdiff
2012-11-27
Erik Lindahl
Nonbonded group kernels for 256-bit AVX (Intel CPUs)
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commitdiff
2012-11-27
Michael Shirts
Removes memory allocation from free energy foreign...
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commitdiff
2012-11-27
Roland Schulz
Add visibility defines
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commitdiff
2012-11-27
Erik Lindahl
Merge "Added affinity support check, visibility macros...
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commitdiff
2012-11-27
Erik Lindahl
Merge "fixed bug in nbnxn OpenMP non-bonded force reduc...
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commitdiff
2012-11-27
David van der Spoel
Merge "Merge release-4-5-patches into release-4-6"...
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commitdiff
2012-11-27
Berk Hess
fixed bug in nbnxn OpenMP non-bonded force reduction
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commitdiff
2012-11-27
Sander Pronk
Added affinity support check, visibility macros in...
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commitdiff
2012-11-26
Sander Pronk
Fixed issues with g_bar help text.
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commitdiff
2012-11-26
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2012-11-26
Roland Schulz
Merge "Clean up some mathematical constants" into relea...
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commitdiff
2012-11-26
Erik Lindahl
Merge "Use stat for gmx_is_file. Fix get_libdir with...
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commitdiff
2012-11-26
Berk Hess
made nbnxn analytical Ewald consistent
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commitdiff
2012-11-26
Mark Abraham
Clean up some mathematical constants
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commitdiff
2012-11-26
Sander Pronk
Made the linear extrapolation in g_bar non-default...
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commitdiff
2012-11-26
Erik Lindahl
Merge "Extended build information output and reference...
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commitdiff
2012-11-26
David van der Spoel
Fixes #1035 NaN in g_cluster output.
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commitdiff
2012-11-26
Berk Hess
added nbnxn analytical Ewald correction kernels
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commitdiff
2012-11-25
Teemu Murtola
Extended build information output and reference build...
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commitdiff
2012-11-24
Roland Schulz
Use stat for gmx_is_file. Fix get_libdir with symlinks.
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commitdiff
2012-11-23
Roland Schulz
Merge "removed group non-boneded call with verlet schem...
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commitdiff
2012-11-23
Roland Schulz
Merge "improve FindGROMACS.cmake" into release-4-6
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commitdiff
2012-11-23
Roland Schulz
Force C++ linking of the gpu_utils
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commitdiff
2012-11-23
Szilárd Páll
Merge "Updates to CMake treatment of OpenMP" into relea...
tree
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commitdiff
2012-11-23
Szilard Pall
removed group non-boneded call with verlet scheme
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commitdiff
2012-11-23
Roland Schulz
Merge changes I88f0dcef,I86b2a8cf,I70fb7e6d into releas...
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commitdiff
2012-11-22
Erik Lindahl
Fix for icc 13 optimization-related issue and TIP4P...
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commitdiff
2012-11-22
Erik Lindahl
Implemented RMS-based force tolerance in gmxcheck
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commitdiff
2012-11-22
Erik Lindahl
Fixed LJ-14 error in free energy
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commitdiff
2012-11-22
Mark Abraham
Speed up mdlib compilation by reordering file globs
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commitdiff
2012-11-20
Christoph Junghans
Merge "Fix g_msd -mol" into release-4-6
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commitdiff
2012-11-20
Christoph Junghans
Merge "Fixes bug in g_hbond that makes it produce fatal...
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commitdiff
2012-11-20
David van der Spoel
Fixes bug in g_hbond that makes it produce fatal error.
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commitdiff
2012-11-20
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2012-11-19
Roland Schulz
Merge changes Ibc555d88,Iaf6f3051 into release-4-6
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commitdiff
2012-11-19
Mark Abraham
Merge "SSE4.1 single-precision kernels" into release-4-6
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commitdiff
2012-11-19
Erik Lindahl
SSE4.1 single-precision kernels
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commitdiff
2012-11-19
Roland Schulz
Merge "Remove double declaration in headers" into relea...
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commitdiff
2012-11-17
Roland Schulz
Remove double declaration in headers
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commitdiff
2012-11-17
David van der Spoel
Merge "Added grompp warning" into release-4-6
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commitdiff
2012-11-17
David van der Spoel
Merge "Remove rest of the xml support" into release-4-6
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commitdiff
2012-11-17
Roland Schulz
Merge "Removing Zn and Ar non-OPLS atom types" into...
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commitdiff
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