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Create fileio module
2013-10-28
Mark Abraham
Create fileio module
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2013-10-28
Teemu Murtola
Simplify code structure for C++ analysis tools
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2013-10-26
Mark Abraham
Cleaned up run time measurement
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2013-10-26
Mark Abraham
Added documentation for gmx_runtime_t struct
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2013-10-20
Teemu Murtola
Remove useless warnings from Doxygen logs.
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2013-10-18
Mark Abraham
BlueGene/Q Verlet cut-off scheme kernels
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2013-10-18
Mark Abraham
Call atomics from TestAtomic.c
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2013-10-18
Roland Schulz
Fix tMPI_Atomic_memory_barrier for MIC
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2013-10-17
Mark Abraham
Move mdrun trajectory writing into wrapper function
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2013-10-17
Mark Abraham
Fix typo in g_membed documentation
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2013-10-17
Roland Schulz
Fix SIMD C reference nbnxn kernels
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2013-10-17
Michael Shirts
Restarting from checkpoint no longer reinitializes...
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2013-10-16
Teemu Murtola
Remove latex help export.
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2013-10-16
Mark Abraham
Move manual repo into code repo, and make it build
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2013-10-16
Berk Hess
avoid division by zero in SIMD angles and dihedrals
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2013-10-16
Michael Shirts
turning off expanded ensemble for all integrators but...
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2013-10-16
Berk Hess
fixed a half bin misalignment in gmx_vanhove -or
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2013-10-16
Michael Shirts
Fixes a problem with pair type 2 interactions with...
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2013-10-15
Szilard Pall
make use of CUDA stream priorities
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2013-10-15
Teemu Murtola
Fix/improve installation directory logic.
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2013-10-11
Berk Hess
introduced general 4-wide SIMD support
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2013-10-10
Mark Abraham
Introduced MPI initialization counter
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2013-10-07
Teemu Murtola
HTML export from the wrapper binary.
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2013-10-04
Mark Abraham
Further consolidation of commrec initialization
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2013-10-04
Mark Abraham
More consolidation of MPI initialization
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2013-10-04
Teemu Murtola
Reorganize static/shared library management.
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2013-10-03
Teemu Murtola
CMake helper for tracking cache variable changes.
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2013-10-03
Teemu Murtola
Remove unused shift_util.c.
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2013-10-03
Teemu Murtola
Improve diagnostics with empty selections.
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2013-10-03
Teemu Murtola
Man page export from the wrapper binary.
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2013-10-03
Teemu Murtola
Use filenm.c data for FileNameOption.
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2013-10-03
Teemu Murtola
Fix warnings with Doxygen 1.8.5.
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2013-10-02
Berk Hess
Fixes reaction field free energy bug
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2013-10-01
Mark Abraham
Broke some useless dependencies
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2013-10-01
Mark Abraham
Split MPI initialization from t_commrec construction
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2013-10-01
Mark Abraham
Silence clang warnings
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2013-09-30
David van der Spoel
Change name of gmxdump to dump and gmxcheck to check
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2013-09-29
Szilard Pall
allow compilation to optimize for CUDA compute cap...
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2013-09-29
Teemu Murtola
Remove obsolete efHAT and src/ngmx/dlgtest.
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2013-09-29
David van der Spoel
Fixes bug in processing virtual_sitesn in grompp.
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2013-09-29
Jarvist Moore Frost
Corrected info text. -center --> -boxcenter
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2013-09-27
Manuel Luitz
Fixed limitations in g_cluster
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2013-09-26
Michael Shirts
logic fix for free energies with mdrun -rerun
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2013-09-26
Christoph Junghans
Drop md5sum check for GMX_BUILD_OWN_FFTW
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2013-09-26
Mark Abraham
Un-duplicate gmx_gettime code
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2013-09-26
Teemu Murtola
Merge "Merge branch release-4-6"
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2013-09-26
Alexey Shvetsov
g_tune_pme: Clean up -Wunused-parameter warnings
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2013-09-26
David van der Spoel
Made MW of the Vsite particle type.
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2013-09-26
Alexey Shvetsov
programs: clean up -Wunused-parameter warnings
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2013-09-26
Mark Abraham
Remove mdrun -ionize feature
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2013-09-26
Teemu Murtola
thread_mpi: Clean up -Wunused-parameter warnings.
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2013-09-26
Teemu Murtola
CMake helper for dependent cache variables.
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2013-09-25
Erik Lindahl
Fix bug in (long) neighborlist SIMD padding when adding...
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2013-09-24
Berk Hess
optimized generic SIMD invsqrt
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2013-09-23
Teemu Murtola
Merge "Merge branch 'release-4-6'"
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2013-09-21
Berk Hess
fixed multiple distance restraints with OpenMP
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2013-09-21
Teemu Murtola
CMake helper for multichoice options.
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2013-09-21
David van der Spoel
Moved ngmx to C++, renamed it to view.
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2013-09-20
Mark Abraham
Remove repeat sfree(state->nosehoover_xi)
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2013-09-20
Mark Abraham
Described another way g_tune_pme might reasonably fail
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2013-09-20
Mark Abraham
Fix total time measurement with separate PME nodes
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2013-09-20
Teemu Murtola
CMake cleanup.
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2013-09-19
Teemu Murtola
Make uncrustify.sh more verbose on errors.
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2013-09-19
Mark Abraham
Fixed reading history_t from checkpoint
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2013-09-19
Mark Abraham
Fixed g_tune_pme assumption that MPI is available
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2013-09-19
Teemu Murtola
Uniform code path for writing out console help.
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2013-09-19
Teemu Murtola
Framework for help export from wrapper binary.
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2013-09-18
Berk Hess
made free energy PME kernel 40% faster
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2013-09-18
Mark Abraham
Remove forcefield-scan feature
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2013-09-16
Michael Shirts
Fixing manual for sc-coul description.
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2013-09-16
Berk Hess
mdrun without OpenMP with thread-MPI now uses all cores
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2013-09-13
Berk Hess
corrected grompp constraint/DOF warning with vsites
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2013-09-13
Teemu Murtola
Add option to build a standalone mdrun binary only.
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2013-09-13
Teemu Murtola
Move mdrun into the wrapper binary.
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2013-09-13
Teemu Murtola
Make parse_common_args() not exit.
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2013-09-13
Teemu Murtola
Remove unused -man output formats.
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2013-09-09
Teemu Murtola
Make gmx_ana_pos_t a C++ class.
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2013-09-09
Teemu Murtola
Add some legends to C++ tool output.
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2013-09-08
Teemu Murtola
Remove duplicate .nr members from selection structs.
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2013-09-08
Teemu Murtola
Remove gmx_ana_indexmap_t::bMapStatic.
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2013-09-08
Teemu Murtola
Move gmx_ana_pos_t::g into gmx_ana_indexmap_t.
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2013-09-05
Teemu Murtola
AbstractAnalysisData module handling into a separate...
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2013-09-01
Teemu Murtola
Merge "Merge branch release-4-6 into master"
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2013-08-30
David van der Spoel
Updated g_cluster
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2013-08-30
Teemu Murtola
Clean-up and improvements in C++ tools.
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2013-08-25
Mark Abraham
Split up Verlet SIMD kernels for faster compilation
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2013-08-25
Mark Abraham
Fix detection and suggestion in gmx_cpuid for IBM QPX
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2013-08-25
Berk Hess
introduced nbnxn data structure for bounding boxes
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2013-08-25
Mark Abraham
Fixes for Bluegene/Q
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2013-08-25
Mark Abraham
Consolidated NBNxN SIMD kernel utility routines
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2013-08-25
Mark Abraham
Fix minor wallcycle output issues
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2013-08-25
Mark Abraham
Fixed GMX_DD_DUMP_GRID
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2013-08-24
Teemu Murtola
Fine-tune copyright printing.
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2013-08-21
Teemu Murtola
Statistics for gmx-distance.
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2013-08-21
Teemu Murtola
Lifetime statistics into gmx-select.
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2013-08-20
Mark Abraham
Remove OpenMM
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2013-08-20
Berk Hess
fixed parallel normal modes with PME
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2013-08-16
Teemu Murtola
Replacement for g_bond and g_dist.
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2013-08-11
Teemu Murtola
Support for multiple analysis data sets in modules.
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2013-08-11
Teemu Murtola
Base support for multiple analysisdata data sets.
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