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Merge "Remove rest of the xml support" into release-4-6
[alexxy/gromacs.git]
/
src
/
2012-11-17
David van der Spoel
Merge "Remove rest of the xml support" into release-4-6
tree
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commitdiff
2012-11-17
Roland Schulz
Merge "Removing Zn and Ar non-OPLS atom types" into...
tree
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commitdiff
2012-11-16
Christoph Junghans
Remove rest of the xml support
tree
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commitdiff
2012-11-16
David van der Spoel
Merge "Removes unused files" into release-4-6
tree
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commitdiff
2012-11-16
Erik Lindahl
SSE2 single-precision kernels
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commitdiff
2012-11-16
Roland Schulz
Removes unused files
tree
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commitdiff
2012-11-16
Berk Hess
reduced the cost of the nbnxn OpenMP nb-force reduction
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commitdiff
2012-11-15
Christoph Junghans
Merge "Test that compiling and linking of AVX works...
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commitdiff
2012-11-15
Berk Hess
fixed incorrect 1-4 energies with OpenMP + energy groups
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commitdiff
2012-11-14
Berk Hess
fixed nbnxn x86 SIMD non-bonded performance regression
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commitdiff
2012-11-13
Erik Lindahl
Removed some unnecessary instructions, and fixed a...
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commitdiff
2012-11-12
Roland Schulz
Merge "Backport ThreadMPI.cmake version from master...
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commitdiff
2012-11-12
Roland Schulz
Merge "nbnxn CPU force buffer reduction now uses SIMD...
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commitdiff
2012-11-12
Berk Hess
nbnxn CPU force buffer reduction now uses SIMD
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commitdiff
2012-11-12
David van der Spoel
Fixes #1020 options in g_enemat
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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
2012-11-09
Roland Schulz
Fix component for libcudart
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commitdiff
2012-11-09
Erik Lindahl
Removed old (now unused) bluegene kernels.
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commitdiff
2012-11-09
Erik Lindahl
Removed unused old kernel generator
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commitdiff
2012-11-09
Erik Lindahl
Removal of stale Fortran/Power6 kernels
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commitdiff
2012-11-09
Erik Lindahl
Removal of stale Fortran kernels
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commitdiff
2012-11-09
Kasson
Merge "only use CPU_COUNT if it's available" into relea...
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commitdiff
2012-11-09
Szilard Pall
only use CPU_COUNT if it's available
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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
Erik Lindahl
Fixed bug in the new switch-modified interactions in...
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commitdiff
2012-11-08
Erik Lindahl
Allow rcoulomb=rlistlong for PME with nstcalclr=1
tree
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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
2012-11-07
Christoph Junghans
Obey DSO standard
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commitdiff
2012-11-07
Szilard Pall
detect externally set CPU affinity
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commitdiff
2012-11-06
Roland Schulz
Merge "Clarification of mdp_opt, add nstexpand defaults...
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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
Michael Shirts
Clarification of mdp_opt, add nstexpand defaults &...
tree
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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
2012-11-05
Roland Schulz
Add option to install libcudart
tree
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commitdiff
2012-11-05
Berk Hess
updated several things related with OpenMP thread count
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commitdiff
2012-11-03
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2012-10-31
Szilard Pall
fix internal/external OpenMP thread affinity clash
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commitdiff
2012-10-27
Christoph Junghans
Merge "Fix large file support" into release-4-5-patches
tree
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commitdiff
2012-10-26
Roland Schulz
Fix usage of CMAKE_REQUIRED_*
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commitdiff
2012-10-26
Roland Schulz
Merge "fixed incorrect PME load balancing limitation...
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commitdiff
2012-10-26
Christoph Junghans
Merge "enable GMX_PREFER_STATIC_LIBS CMake option on...
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commitdiff
2012-10-26
Christoph Junghans
Merge "fix false positive gcc 4.7 warning in libxdrf...
tree
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commitdiff
2012-10-26
David van der Spoel
Merge "Fixed Pulp Fiction quote" into release-4-5-patches
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commitdiff
2012-10-26
Berk Hess
fixed incorrect PME load balancing limitation
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commitdiff
2012-10-26
Roland Schulz
Merge "set the default for nstdhdl to 100" into release-4-6
tree
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commitdiff
2012-10-26
Berk Hess
set the default for nstdhdl to 100
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commitdiff
2012-10-26
Berk Hess
fixed incorrect group energies with nbnxn CPU kernels
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commitdiff
2012-10-25
Roland Schulz
Merge "fix CUDA non-bonded kernel pointer assignment...
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commitdiff
2012-10-25
Szilárd Páll
fix false positive gcc 4.7 warning in libxdrf
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commitdiff
2012-10-23
Berk Hess
fixed bondfree.c thread safety with free energy
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commitdiff
2012-10-23
Roland Schulz
Merge "moved part of nbnxn_search.c to nbnxn_atomdata...
tree
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commitdiff
2012-10-23
Roland Schulz
Merge "fixed incorrect LJ energy with GPU and PME load...
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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
Replace sprintf with snprintf to make safe
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commitdiff
2012-10-23
Berk Hess
fixed incorrect LJ energy with GPU and PME load balancing
tree
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commitdiff
2012-10-23
Roland Schulz
Merge "added OpenMP parallelization for virtual sites...
tree
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commitdiff
2012-10-22
Berk Hess
added OpenMP parallelization for virtual sites
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commitdiff
2012-10-22
Szilard Pall
fix CUDA non-bonded kernel pointer assignment
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commitdiff
2012-10-22
Roland Schulz
Fix minor OpenMP issue for md-vv update
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commitdiff
2012-10-22
Roland Schulz
Fix clang 3.2 unintialized variable warnings
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commitdiff
2012-10-21
David van der Spoel
Fixed Bug #593 about memory hole in trjcat.
tree
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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...
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commitdiff
2012-10-18
Berk Hess
renamed constraint variables rmdr to vir_r_m_dr
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commitdiff
2012-10-18
Berk Hess
added OpenMP parallelization to LINCS projection
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commitdiff
2012-10-18
Alexey Shvetsov
[tools] Allow g_dist to use default index group
tree
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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
2012-10-16
Roland Schulz
Merge "made pair-search with GPU 20% faster" into relea...
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commitdiff
2012-10-16
Carsten Kutzner
Made g_tune_pme read (ns/day) from 4.6 md.log output...
tree
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commitdiff
2012-10-16
Carsten Kutzner
Removed obsolete hint in error message.
tree
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commitdiff
2012-10-16
Berk Hess
made pair-search with GPU 20% faster
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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
2012-10-13
Mark Abraham
Fixed install-xxx functionality broken in 9628e27d
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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
2012-10-12
Roland Schulz
Fix illegal barrier in worksharing
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commitdiff
2012-10-12
Michael Shirts
Fixing issues with replica exchange
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commitdiff
2012-10-08
Berk Hess
made non-bonded potential shifts mdp options
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commitdiff
2012-10-06
Roland Schulz
Fix incorrect free
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commitdiff
2012-10-04
David van der Spoel
Set return value to FALSE (0) in estimate_dt in libxdrf.c
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commitdiff
2012-10-04
Berk Hess
fixed backward compatibility of tpr files with dihres
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commitdiff
2012-10-03
Sander Pronk
Added two #defines that state the gromacs API + program...
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commitdiff
2012-10-03
Berk Hess
improved the energy conservation with SETTLE
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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
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commitdiff
2012-09-30
Roland Schulz
Fix problems found by cppcheck 1.56
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commitdiff
2012-09-27
Christoph Junghans
Merge "Fixed an off-by-one error in atom counting in...
tree
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commitdiff
2012-09-27
Teemu Murtola
Merge "Fix insolidangle selections near poles." into...
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commitdiff
2012-09-27
Sander Pronk
Fixed an off-by-one error in atom counting in gmx_dist.
tree
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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
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