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Create fileio module
2013-10-28
Mark Abraham
Create fileio module
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2013-10-26
Mark Abraham
Encapsulate gmx_wallclock_accounting_t into new timing...
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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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2013-10-23
Mark Abraham
Merge branch release-4-6 into master
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2013-10-20
Mark Abraham
Remove html target from and excessive PDFs for manual
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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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2013-10-17
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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2013-10-16
Mark Abraham
Move manual repo into code repo, and make it build
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2013-10-10
Mark Abraham
Introduced MPI initialization counter
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2013-10-08
Mark Abraham
Remove some unused variables from MD loop
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2013-10-06
Mark Abraham
Fixed triggering of CPU acceleration-scheme detection
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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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2013-10-01
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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2013-09-26
Mark Abraham
Un-duplicate gmx_gettime code
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2013-09-26
Mark Abraham
Merge branch release-4-6
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2013-09-26
Mark Abraham
Remove mdrun -ionize feature
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2013-09-26
Mark Abraham
Remove General Coupling Theory stuff
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2013-09-20
Mark Abraham
Remove repeat sfree(state->nosehoover_xi)
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2013-09-20
Mark Abraham
Merge branch 'release-4-6'
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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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2013-09-19
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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2013-09-18
Mark Abraham
Remove forcefield-scan feature
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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
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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2013-08-20
Mark Abraham
Remove OpenMM
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2013-08-15
Mark Abraham
Productive afternoon of meetings... more quotes!
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2013-08-09
Mark Abraham
Reordered FFTW fatal error; avoids using unset variables
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2013-08-05
Mark Abraham
Fixed reference SIMD code to work with MSVC
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2013-08-01
Mark Abraham
Refactored preparation of buffer for NBNxN table loads
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2013-08-01
Mark Abraham
Fixed example code function name
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2013-07-30
Mark Abraham
Removed unused variables
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2013-07-26
Mark Abraham
Merge branch release-4-6 into master
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2013-07-25
Mark Abraham
Clarified logic in g_wham
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2013-07-25
Mark Abraham
Find mkl.h on more icc versions
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2013-07-25
Mark Abraham
Update management of linear algebra libraries
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2013-07-24
Mark Abraham
Add five new quotes
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2013-07-24
Mark Abraham
Removed buggy -seppot output
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2013-07-24
Mark Abraham
Merge branch release-4-6 into master
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2013-07-18
Mark Abraham
Fixed pdb2gmx -vsite hydrogen -o conf.pdb
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2013-07-14
Mark Abraham
Fixed possible dereference of null pointer
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2013-07-11
Mark Abraham
Fixed typos in #include guard #defines
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2013-07-09
Mark Abraham
Remove orphan CMake file
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2013-07-07
Mark Abraham
Fixed minor admin issues
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2013-07-05
Mark Abraham
Bump version after 4.6.3 release
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2013-07-01
Mark Abraham
Corrected definition of EEL_USER
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2013-06-25
Mark Abraham
Fixed #include of header for atomics on K-computer
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2013-06-13
Mark Abraham
Remove unused variables
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2013-05-30
Mark Abraham
Merge "Merge branch 'release-4-6'"
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2013-05-30
Mark Abraham
New patch release 4.6.2
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2013-05-30
Mark Abraham
Work around for correct treatment of all-vs-all
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2013-05-25
Mark Abraham
Make FFT detection quieter when nothing is changing
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2013-05-22
Mark Abraham
Clarify g_gyrate -h
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2013-05-22
Mark Abraham
Fix g_chi -omega
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2013-05-21
Mark Abraham
Updated grompp cut-off and PME-Switch checks
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2013-05-21
Mark Abraham
Hack compiler flags to silence warnings on gcc 4.8
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2013-05-17
Mark Abraham
Introduce fatal error for GB with FE
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2013-05-10
Mark Abraham
Merge "Fixes "Function type U-B not implemented in...
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2013-05-10
Mark Abraham
Merge "improve build with OpenMM, still not 100% fixed...
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2013-05-10
Mark Abraham
Merge "fixing rerun with free energy + .xtc or .gro...
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2013-05-07
Mark Abraham
Fix extant references to former GPL licensing
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2013-05-02
Mark Abraham
Merge "Improve master-specific CMake behavior."
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2013-04-29
Mark Abraham
Merge "Update linking to MKL and document same" into...
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2013-04-29
Mark Abraham
Merge "general SIMD acceleration for angles+dihedrals...
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2013-04-29
Mark Abraham
Merge "PME load balancing now checks for PME grid restrictio...
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2013-04-29
Mark Abraham
Merge "Fixing a problem with dh/dl 1-4 interactions...
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2013-04-26
Mark Abraham
Merge "CUDA PME kernels with analytical Ewald correction...
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2013-04-26
Mark Abraham
Merge "improved load balancing with Verlet cut-off...
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2013-04-26
Mark Abraham
Update linking to MKL and document same
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2013-04-25
Mark Abraham
Merge "Merge branch 'release-4-5-patches'" into release-4-6
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2013-04-22
Mark Abraham
Merge "Use git snapshots of the tests if are on git...
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2013-04-19
Mark Abraham
v-rescale works with tau-t >= 0
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2013-04-12
Mark Abraham
Merge "removed x86 specifics from nbnxn SIMD kernels...
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2013-04-12
Mark Abraham
Merge "corrected log file wall time breakdown" into...
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2013-04-12
Mark Abraham
Merge "made PME work with a mix of 1 and more threads...
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2013-03-12
Mark Abraham
Merge "fix broken things in mkhtml" into release-4-6
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2013-03-11
Mark Abraham
Added install guide section for BLAS/LAPACK
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2013-03-11
Mark Abraham
Merge "Fixes linkage with FFTW + MKL for BLAS/LAPACK...
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2013-03-05
Mark Abraham
New patch release 4.6.1
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2013-03-05
Mark Abraham
Fix automated regression testing GMXLIB value
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2013-03-05
Mark Abraham
Fix regressiontests automated download
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2013-03-05
Mark Abraham
Update shell completions
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2013-03-05
Mark Abraham
Update outdated admin things
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2013-03-05
Mark Abraham
Updated install guide
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2013-03-05
Mark Abraham
Warn if X11 was not found and the user wanted it
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2013-03-05
Mark Abraham
fix broken things in mkhtml
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2013-02-26
Mark Abraham
Uncrustified code changes since 4.6
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2013-02-20
Mark Abraham
Merge release-4-5-patches into release-4-6
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2013-02-18
Mark Abraham
Fix CMake namespace pollution
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