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Small fix for g_tune_pme
[alexxy/gromacs.git]
/
include
/
2012-12-11
Christoph Junghans
Merge "Fix compilation with PGI" into release-4-6
tree
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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
2012-12-06
Michael Shirts
Removing (inaccurate) virial temperature calc.
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commitdiff
2012-12-06
Teemu Murtola
Fix build of template and other external code.
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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
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
2012-11-30
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 "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
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
2012-11-28
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
2012-11-27
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
Sander Pronk
Added affinity support check, visibility macros in...
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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
Mark Abraham
Clean up some mathematical constants
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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
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
2012-11-23
Roland Schulz
Merge "removed group non-boneded call with verlet schem...
tree
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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...
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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
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
Roland Schulz
Merge "Removing Zn and Ar non-OPLS atom types" into...
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commitdiff
2012-11-16
David van der Spoel
Merge "Removes unused files" into release-4-6
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commitdiff
2012-11-16
Erik Lindahl
SSE2 single-precision kernels
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commitdiff
2012-11-11
Roland Schulz
Fix FMA4 compile for GCC and MSVC
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commitdiff
2012-11-10
Roland Schulz
Merge "Fix broken manual formatting" into release-4-6
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commitdiff
2012-11-10
Teemu Murtola
Remove obsolete GMX_THREAD_SHM_FDECOMP.
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commitdiff
2012-11-08
Roland Schulz
Merge "Fixed bug in the new switch-modified interaction...
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commitdiff
2012-11-08
Christoph Junghans
Merge "auto-set nvcc host compiler with FindMPI detecti...
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commitdiff
2012-11-08
Christoph Junghans
Merge "Relocated logic of simple-vs-GPU Ewald table...
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commitdiff
2012-11-08
Mark Abraham
Relocated logic of simple-vs-GPU Ewald table generation
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commitdiff
2012-11-08
Erik Lindahl
Infrastructure for new group kernels, and new C kernels
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commitdiff
2012-11-06
Berk Hess
Merge "Add option to install libcudart" into release-4-6
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commitdiff
2012-11-06
Berk Hess
Merge "don't execute any mpi_info/mpiname in the path...
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commitdiff
2012-11-05
Berk Hess
Merge "updated several things related with OpenMP threa...
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commitdiff
2012-11-03
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2012-10-31
Szilard Pall
fix internal/external OpenMP thread affinity clash
tree
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commitdiff
2012-10-25
Roland Schulz
Merge "fix CUDA non-bonded kernel pointer assignment...
tree
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commitdiff
2012-10-23
Roland Schulz
Merge "moved part of nbnxn_search.c to nbnxn_atomdata...
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commitdiff
2012-10-23
Berk Hess
moved part of nbnxn_search.c to nbnxn_atomdata.c
tree
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commitdiff
2012-10-23
Roland Schulz
Merge "added OpenMP parallelization for virtual sites...
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commitdiff
2012-10-22
Berk Hess
added OpenMP parallelization for virtual sites
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commitdiff
2012-10-19
Roland Schulz
Merge "[tools] Allow g_dist to use default index group...
tree
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commitdiff
2012-10-19
Kasson
Merge "renamed constraint variables rmdr to vir_r_m_dr...
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commitdiff
2012-10-19
Roland Schulz
Merge "renamed pme_switch... to pme_loadbal..." into...
tree
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commitdiff
2012-10-18
Roland Schulz
Merge "Added thread affinity API to thread_mpi." into...
tree
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commitdiff
2012-10-18
Berk Hess
renamed constraint variables rmdr to vir_r_m_dr
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commitdiff
2012-10-17
Berk Hess
renamed pme_switch... to pme_loadbal...
tree
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commitdiff
2012-10-17
Kasson
Merge "Make Gromacs compile without C++ compiler" into...
tree
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commitdiff
2012-10-15
Sander Pronk
Added thread affinity API to thread_mpi.
tree
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commitdiff
2012-10-13
David van der Spoel
Merge "Fixing issues with replica exchange" into releas...
tree
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commitdiff
2012-10-12
Berk Hess
Merge "Fix illegal barrier in worksharing" into release-4-6
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commitdiff
2012-10-10
Christoph Junghans
fixed header for 3rd party apps
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commitdiff
2012-10-08
Berk Hess
made non-bonded potential shifts mdp options
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commitdiff
2012-10-04
David van der Spoel
Set return value to FALSE (0) in estimate_dt in libxdrf.c
tree
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commitdiff
2012-10-03
Sander Pronk
Added two #defines that state the gromacs API + program...
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commitdiff
2012-10-02
Szilard Pall
added Verlet scheme and NxN non-bonded functionality
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commitdiff
2012-10-01
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2012-09-27
Teemu Murtola
Merge "Fix insolidangle selections near poles." into...
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commitdiff
2012-09-25
Christoph Junghans
Merge "Fix REMD use of gmx_large_int_t for #steps varia...
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commitdiff
2012-09-24
Teemu Murtola
Add pdbname selection keyword.
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commitdiff
2012-09-24
Kasson
Merge "Fixed segfault with FE code for older tpr files...
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commitdiff
2012-09-13
Sander Pronk
Fixed a deadlock in tMPI_Comm_free()
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commitdiff
2012-09-10
Roland Schulz
Merge "Update use of CPack components and add install...
tree
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commitdiff
2012-09-07
Christoph Junghans
Merge "Fix VMD plugins on Windows" into release-4-6
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commitdiff
2012-09-06
Roland Schulz
Merge "Fixed .g96 trajectory reading." into release...
tree
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commitdiff
2012-09-04
Christoph Junghans
Merge "Fixes too many backup files for *.nroff files...
tree
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commitdiff
2012-09-03
Sander Pronk
Fixed .g96 trajectory reading.
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commitdiff
2012-09-03
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
tree
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commitdiff
2012-08-23
Sander Pronk
Newer version of thread_mpi, with various fixes, includ...
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commitdiff
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