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first step toward moving OpenMM support to contrib
2012-12-05
Szilard Pall
first step toward moving OpenMM support to contrib
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2012-12-05
Mark Abraham
Merge "don't auto-set nvcc host compiler with cmake...
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2012-12-05
Mark Abraham
Merge "Keep FindCUDA quiet when it is not useful" into...
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2012-12-05
Mark Abraham
Merge "Remove TEST_TMPI_ATOMICS_ONLY" into release-4-6
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2012-12-05
Mark Abraham
Merge "Re-apply -dev version name between beta 1 and...
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2012-12-05
Roland Schulz
Merge "fixed segv in Verlet pair-search with trilinic...
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2012-12-05
Mark Abraham
Merge "Fixed labelling of g_hbond plots" into release-4-6
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2012-12-05
Roland Schulz
Merge "fixed incorrect virial with virtual sites and...
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2012-11-29
Mark Abraham
Update copyright statements and change license to LGPL
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2012-11-29
Szilard Pall
made errors during GPU detection non-fatal
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2012-11-29
Szilard Pall
fix cmake re-running failure introduced by ef1127f
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2012-11-29
Mark Abraham
Merge "Initial commit of new install guide" into release-4-6
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2012-11-29
Mark Abraham
Merge "Bump version to 4.6-beta1" into release-4-6
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2012-11-29
Mark Abraham
Merge "Added .gitignore for kernel generation" into...
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2012-11-29
Mark Abraham
Merge "Double precision AVX-256 kernels" into release-4-6
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2012-11-29
Mark Abraham
Merge "Fixing issue with GPU detection reporting" into...
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2012-11-29
Mark Abraham
Merge "Double precision AVX_128_FMA kernels" into release-4-6
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2012-11-29
Mark Abraham
Merge "Fix: pthread variables were overwritten by gmxManageG...
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2012-11-29
Erik Lindahl
Double precision AVX-256 kernels
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2012-11-29
Erik Lindahl
Double precision AVX_128_FMA kernels
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2012-11-29
Christoph Junghans
Merge "Print error if no thread support is available...
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2012-11-29
Mark Abraham
Refuse to build with clang 3.0
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2012-11-29
Mark Abraham
Add a CMake warning about FFTW with --enable-avx
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2012-11-29
Mark Abraham
Merge "automation for setting GMX_GPU & cmake GPU detection...
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2012-11-29
Szilard Pall
automation for setting GMX_GPU & cmake GPU detection
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2012-11-29
Szilard Pall
don't print nonbonded kernel info with GMX_NO_NONBONDED
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2012-11-29
Mark Abraham
Merge "SSE4.1 double precision kernels" into release-4-6
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2012-11-29
Mark Abraham
Merge "Double precision SSE2 kernels" into release-4-6
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2012-11-28
Mark Abraham
Merge "Ported back some AVX256 optimizations to SSE2...
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2012-11-28
Erik Lindahl
SSE4.1 double precision kernels
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2012-11-28
Erik Lindahl
Double precision SSE2 kernels
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2012-11-28
Erik Lindahl
Ported back some AVX256 optimizations to SSE2/SSE4...
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2012-11-28
Mark Abraham
Merge "Fix Window-GPU build" into release-4-6
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2012-11-28
Christoph Junghans
Merge "Fix cpack src ignore rule" into release-4-6
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2012-11-28
Roland Schulz
Merge "Remove CVS files" into release-4-6
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2012-11-28
Roland Schulz
Fix cpack src ignore rule
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2012-11-28
Erik Lindahl
128-bit AVX kernels, with FMA instructions for Opteron...
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2012-11-28
Christoph Junghans
Add option to internally build FFTW if selected
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2012-11-28
Mark Abraham
Merge "extended nbnxn x86 SIMD kernel blendv support...
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2012-11-28
Szilárd Páll
Merge changes I9b865c4c,Ib709290e into release-4-6
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2012-11-27
Michael Shirts
Removes memory allocation from free energy foreign...
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2012-11-27
Roland Schulz
Add visibility defines
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2012-11-27
Erik Lindahl
Merge "Added affinity support check, visibility macros...
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2012-11-27
Erik Lindahl
Merge "fixed bug in nbnxn OpenMP non-bonded force reduction...
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2012-11-27
David van der Spoel
Merge "Merge release-4-5-patches into release-4-6"...
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2012-11-26
Roland Schulz
Merge "Clean up some mathematical constants" into release-4-6
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2012-11-26
Erik Lindahl
Merge "Use stat for gmx_is_file. Fix get_libdir with...
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2012-11-26
Sander Pronk
Made the linear extrapolation in g_bar non-default...
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2012-11-26
Erik Lindahl
Merge "Extended build information output and reference...
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2012-11-23
Roland Schulz
Merge "removed group non-boneded call with verlet scheme...
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2012-11-23
Roland Schulz
Merge "improve FindGROMACS.cmake" into release-4-6
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2012-11-23
Roland Schulz
Force C++ linking of the gpu_utils
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2012-11-23
Szilárd Páll
Merge "Updates to CMake treatment of OpenMP" into release-4-6
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2012-11-23
Szilard Pall
removed group non-boneded call with verlet scheme
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2012-11-23
Roland Schulz
Merge changes I88f0dcef,I86b2a8cf,I70fb7e6d into release-4-6
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2012-11-22
Mark Abraham
Speed up mdlib compilation by reordering file globs
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2012-11-20
Christoph Junghans
Merge "Fix g_msd -mol" into release-4-6
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2012-11-20
Christoph Junghans
Merge "Fixes bug in g_hbond that makes it produce fatal...
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2012-11-19
Roland Schulz
Merge changes Ibc555d88,Iaf6f3051 into release-4-6
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2012-11-19
Mark Abraham
Merge "SSE4.1 single-precision kernels" into release-4-6
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2012-11-19
Mark Abraham
Minor updates to CMake usage
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2012-11-19
Roland Schulz
Add CMAKE_PREFIX_PATH to cmake-gui
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2012-11-19
Erik Lindahl
SSE4.1 single-precision kernels
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2012-11-19
Roland Schulz
Merge "Remove double declaration in headers" into release-4-6
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2012-11-19
Szilard Pall
always mark as advanced leftover FindCUDA variables
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2012-11-17
Roland Schulz
Rename remaining GMX_ACCELERATION to GMX_CPU_ACCELERATION
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2012-11-17
Roland Schulz
Remove double declaration in headers
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2012-11-17
David van der Spoel
Merge "Added grompp warning" into release-4-6
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2012-11-17
David van der Spoel
Merge "Remove rest of the xml support" into release-4-6
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2012-11-17
Roland Schulz
Merge "Removing Zn and Ar non-OPLS atom types" into...
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2012-11-16
Mark Abraham
Added grompp warning
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2012-11-16
David van der Spoel
Merge "Removes unused files" into release-4-6
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2012-11-16
Berk Hess
reduced the cost of the nbnxn OpenMP nb-force reduction
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2012-11-15
Christoph Junghans
Merge "Test that compiling and linking of AVX works...
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2012-11-15
Roland Schulz
Verify that FFTW can be used with shared libraries
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2012-11-13
Erik Lindahl
Removed some unnecessary instructions, and fixed a...
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2012-11-12
Roland Schulz
Allow to disable usage of rdtscp
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2012-11-12
Roland Schulz
Merge "Backport ThreadMPI.cmake version from master...
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2012-11-12
Roland Schulz
Merge "nbnxn CPU force buffer reduction now uses SIMD...
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2012-11-12
Roland Schulz
Backport ThreadMPI.cmake version from master
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2012-11-12
David van der Spoel
Fixes #1020 options in g_enemat
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2012-11-10
Roland Schulz
Merge "Fix broken manual formatting" into release-4-6
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2012-11-09
Kasson
Merge "only use CPU_COUNT if it's available" into release-4-6
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2012-11-08
Roland Schulz
Merge "Fixed bug in the new switch-modified interactions...
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2012-11-08
Christoph Junghans
Merge "auto-set nvcc host compiler with FindMPI detection...
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2012-11-08
Christoph Junghans
Merge "Relocated logic of simple-vs-GPU Ewald table...
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2012-11-08
Mark Abraham
Relocated logic of simple-vs-GPU Ewald table generation
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2012-11-07
Christoph Junghans
Obey DSO standard
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2012-11-07
Szilard Pall
detect externally set CPU affinity
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2012-11-06
Roland Schulz
Fix cmake error if compiler starts with blank line
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2012-11-06
Roland Schulz
Merge "Clarification of mdp_opt, add nstexpand defaults...
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2012-11-06
Berk Hess
Merge "Add option to install libcudart" into release-4-6
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2012-11-06
Michael Shirts
Clarification of mdp_opt, add nstexpand defaults &...
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2012-11-06
Berk Hess
Merge "don't execute any mpi_info/mpiname in the path...
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2012-11-05
Berk Hess
Merge "updated several things related with OpenMP thread...
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2012-11-03
Christoph Junghans
Reworked version of cmake FFTW detection
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2012-11-02
Roland Schulz
Merge all License/COPYING files into one and install it
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2012-11-01
Roland Schulz
Fix DEB/RPM cpack generation
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2012-10-31
Szilard Pall
fix internal/external OpenMP thread affinity clash
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2012-10-30
Roland Schulz
Fix that no OpenMP flags are used with GMX_OPENMP=no
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