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Fix message about incorrect usage of dihedral type 9
[alexxy/gromacs.git]
/
include
/
2013-01-17
Christoph Junghans
Merge "use the compiler version provided by CMake ...
tree
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commitdiff
2013-01-17
Roland Schulz
Merge "Merge branch 'release-4-5-patches' into release...
tree
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commitdiff
2013-01-17
Mark Abraham
Merge branch 'release-4-5-patches' into release-4-6
tree
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commitdiff
2013-01-17
Christoph Junghans
Merge "note the reason for auto-disabling GPU support...
tree
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commitdiff
2013-01-17
Mark Abraham
Merge "Added mdp option 'calc-lambda-neighbors'." into...
tree
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commitdiff
2013-01-17
Roland Schulz
Merge "clarify wording of GPU driver-related notes...
tree
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commitdiff
2013-01-17
Roland Schulz
Merge "Added check for valid wall_atomtype in .mdp...
tree
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commitdiff
2013-01-17
Sander Pronk
Added mdp option 'calc-lambda-neighbors'.
tree
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commitdiff
2013-01-17
Sander Pronk
Fixes to free energy code, output & g_bar compatibility.
tree
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commitdiff
2013-01-17
Mark Abraham
Finally move OpenMM to contrib
tree
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commitdiff
2013-01-17
Szilard Pall
don't use polling with new driver
tree
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commitdiff
2013-01-17
Christoph Junghans
clean up fortran name mangling
tree
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commitdiff
2013-01-17
Berk Hess
made PME load balancing + DD DLB more efficient
tree
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commitdiff
2013-01-16
Mark Abraham
Quiet stderr output, particularly for multi-simulations
tree
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commitdiff
2013-01-16
Michael Shirts
fixes issues with pressure control and infrequent evalu...
tree
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commitdiff
2013-01-15
Mark Abraham
Merge "Hid nbnxn kernel names behind a lookup function...
tree
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commitdiff
2013-01-15
Christoph Junghans
Merge "Added fatal error for constraints + L-BFGS minim...
tree
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commitdiff
2013-01-15
Sander Pronk
Merge "Continuation of documentation for expanded ensem...
tree
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commitdiff
2013-01-14
Mark Abraham
Hid nbnxn kernel names behind a lookup function
tree
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commitdiff
2013-01-14
Carsten Kutzner
Essential dynamics output file now in .xvg format
tree
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commitdiff
2013-01-14
David van der Spoel
Merge "Fixing trjconv -sub" into release-4-5-patches
tree
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commitdiff
2013-01-14
David van der Spoel
Merge "Noting that and why gmxdump -s -sys is broken...
tree
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commitdiff
2013-01-13
Mark Abraham
Updated code checks with distance restraints
tree
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commitdiff
2013-01-13
Christoph Junghans
Merge "Remove unused bfunc.h." into release-4-6
tree
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commitdiff
2013-01-13
Christoph Junghans
Merge "Manage BlueGene/Q configuration" into release-4-6
tree
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commitdiff
2013-01-13
Christoph Junghans
Merge "Re-organize BlueGene toolchain files" into relea...
tree
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commitdiff
2013-01-13
Christoph Junghans
Merge "Changed defaults for building shared libraries...
tree
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commitdiff
2013-01-13
Roland Schulz
Merge "prepared the nbnxn code for non-x86 SIMD" into...
tree
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commitdiff
2013-01-13
Mark Abraham
Merge "Added basic CPU topology information to cpuid...
tree
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commitdiff
2013-01-12
Berk Hess
prepared the nbnxn code for non-x86 SIMD
tree
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commitdiff
2013-01-12
Christoph Junghans
Merge "Added missing export" into release-4-6
tree
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commitdiff
2013-01-11
Erik Lindahl
Merge "made SHAKE work again with particle decompostion...
tree
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commitdiff
2013-01-11
Christoph Junghans
Merge "Fix CUDA being quiet and mark all CUDA_* as...
tree
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commitdiff
2013-01-11
Erik Lindahl
Added basic CPU topology information to cpuid code
tree
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commitdiff
2013-01-11
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2013-01-11
Berk Hess
made SHAKE work again with particle decompostion
tree
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commitdiff
2013-01-11
Roland Schulz
Added missing export
tree
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commitdiff
2013-01-10
Mark Abraham
Merge "Revert default rlist/rvdw/rcoulomb to valid...
tree
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commitdiff
2013-01-10
Mark Abraham
Merge "fixed bug with Verlet + DD + bonded atom communi...
tree
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commitdiff
2013-01-10
Roland Schulz
Merge "Move Windows shared/static options to later...
tree
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commitdiff
2013-01-10
Roland Schulz
Merge "Remove workaround" into release-4-6
tree
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commitdiff
2013-01-10
Erik Lindahl
Remove broken g_dih tool
tree
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commitdiff
2013-01-10
Mark Abraham
Merge "Fixes SSE/AVX compilation under Windows" into...
tree
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commitdiff
2013-01-10
Erik Lindahl
Fixes SSE/AVX compilation under Windows
tree
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commitdiff
2013-01-09
Erik Lindahl
Merge "Corrected gmxcheck output for Gromos96 bonds...
tree
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commitdiff
2013-01-09
Roland Schulz
Merge "Added work-around for gcc bug in AVX intrinsincs...
tree
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commitdiff
2013-01-09
Roland Schulz
Merge "[tools] g_sans - add trajectory avereging" into...
tree
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commitdiff
2013-01-09
Erik Lindahl
Added work-around for gcc bug in AVX intrinsincs formal...
tree
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commitdiff
2013-01-07
Roland Schulz
Merge "cmake: remove double-negative quotes logic"...
tree
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commitdiff
2013-01-07
Roland Schulz
Merge "Ignore bool cast warning for MSVC and C++" into...
tree
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commitdiff
2013-01-07
David van der Spoel
Merge "Removed reference to nonexistent file in g_helix...
tree
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commitdiff
2013-01-07
Roland Schulz
Merge "improved reporting of failed affinity setting...
tree
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commitdiff
2013-01-07
Roland Schulz
Merge "Fixed format error in online manual." into relea...
tree
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commitdiff
2013-01-07
Roland Schulz
Merge "Fixed a bug that with multiple exchanges" into...
tree
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commitdiff
2013-01-07
Roland Schulz
Merge "Essential dynamics: fixed restarts when ED group...
tree
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commitdiff
2013-01-07
Roland Schulz
Merge "minor speed-up and code clean-up in nbnxn kernel...
tree
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commitdiff
2013-01-07
Christoph Junghans
Merge "Make gmx_cpuid.h self-standing." into release-4-6
tree
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commitdiff
2013-01-04
Teemu Murtola
Merge "Minor fixes to g_angle help description." into...
tree
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commitdiff
2013-01-04
Teemu Murtola
Merge "Fixed error message for zwitterion residues...
tree
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commitdiff
2013-01-03
Roland Schulz
Merge "Fixed GMXRC so we are not polluting standard...
tree
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commitdiff
2013-01-03
Christoph Junghans
Merge "Remove non-functional PowerPC invsqrt." into...
tree
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commitdiff
2013-01-02
Berk Hess
minor speed-up and code clean-up in nbnxn kernels
tree
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commitdiff
2012-12-30
Erik Lindahl
Merge "Thread-MPI fixes for i386 llvm & simplification...
tree
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commitdiff
2012-12-30
Teemu Murtola
Remove non-functional PowerPC invsqrt.
tree
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commitdiff
2012-12-29
Sander Pronk
Thread-MPI fixes for i386 llvm & simplification of...
tree
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commitdiff
2012-12-22
Roland Schulz
Add missing visibility exports
tree
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commitdiff
2012-12-21
Teemu Murtola
Make gmx_cpuid.h self-standing.
tree
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commitdiff
2012-12-20
Erik Lindahl
Merge "Small fix for g_tune_pme" into release-4-6
tree
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commitdiff
2012-12-20
Carsten Kutzner
Essential dynamics: fixed restarts when ED group has...
tree
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commitdiff
2012-12-19
Mark Abraham
Merge "Remove the rest of the fortran/power6 accelerati...
tree
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commitdiff
2012-12-19
Mark Abraham
Merge "Always build template program" into release-4-6
tree
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commitdiff
2012-12-19
Szilárd Páll
Merge "Avoid using undefined CMake variables" into...
tree
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commitdiff
2012-12-19
Szilárd Páll
Merge "Removed orphan file" into release-4-6
tree
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commitdiff
2012-12-19
Roland Schulz
Merge "Fix license text printed by programs." into...
tree
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commitdiff
2012-12-19
Roland Schulz
Merge changes Idc652236,If03cf569 into release-4-6
tree
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commitdiff
2012-12-18
Berk Hess
renamed gmx_x86_simd_macros.h to gmx_simd_macros.h
tree
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commitdiff
2012-12-18
Berk Hess
implemented nbnxn AVX-256 2x(N+N) kernels
tree
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commitdiff
2012-12-17
Teemu Murtola
Fix license text printed by programs.
tree
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commitdiff
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
tree
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commitdiff
2012-12-09
Roland Schulz
Merge "fixed GPU pair-search with GMX_CPU_ACCELERATION...
tree
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commitdiff
2012-12-09
Roland Schulz
Merge "Fix build of template and other external code...
tree
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commitdiff
2012-12-06
Michael Shirts
Removing (inaccurate) virial temperature calc.
tree
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commitdiff
2012-12-06
Teemu Murtola
Fix build of template and other external code.
tree
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commitdiff
2012-12-06
Sebastian Fritsch
Re-enable AdResS feature
tree
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commitdiff
2012-12-06
Berk Hess
removed last OpenMP O(nthreads) bottleneck
tree
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commitdiff
2012-12-05
Mark Abraham
Merge "don't auto-set nvcc host compiler with cmake...
tree
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commitdiff
2012-12-05
Mark Abraham
Merge "Keep FindCUDA quiet when it is not useful" into...
tree
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commitdiff
2012-12-05
Mark Abraham
Merge "Remove TEST_TMPI_ATOMICS_ONLY" into release-4-6
tree
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commitdiff
2012-12-05
Mark Abraham
Merge "Re-apply -dev version name between beta 1 and...
tree
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commitdiff
2012-12-05
Roland Schulz
Merge "fixed segv in Verlet pair-search with trilinic...
tree
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commitdiff
2012-12-05
Mark Abraham
Merge "Fixed labelling of g_hbond plots" into release-4-6
tree
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commitdiff
2012-12-05
Roland Schulz
Merge "fixed incorrect virial with virtual sites and...
tree
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commitdiff
2012-11-30
Berk Hess
fixed issue with -multi and GPUs
tree
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commitdiff
2012-11-29
Mark Abraham
Update copyright statements and change license to LGPL
tree
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commitdiff
2012-11-29
Szilard Pall
made errors during GPU detection non-fatal
tree
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commitdiff
2012-11-29
Mark Abraham
Merge "Added .gitignore for kernel generation" into...
tree
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commitdiff
2012-11-29
Mark Abraham
Merge "Double precision AVX-256 kernels" into release-4-6
tree
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commitdiff
2012-11-29
Mark Abraham
Merge "Fixing issue with GPU detection reporting" into...
tree
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commitdiff
2012-11-29
Mark Abraham
Merge "Double precision AVX_128_FMA kernels" into relea...
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