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Added flat-bottom cylindrical restraints in x and y.
[alexxy/gromacs.git]
/
src
/
2014-09-10
Justin Lemkul
Added flat-bottom cylindrical restraints in x and y.
tree
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commitdiff
2014-09-10
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-09-09
Berk Hess
Fixed DD state collection issue
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commitdiff
2014-09-09
Rossen Apostolov
Converted groupcoord to C++.
tree
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commitdiff
2014-09-09
Rossen Apostolov
Converted fft files to C++.
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commitdiff
2014-09-08
Erik Lindahl
Add 64-bit AArch64 asimd SIMD support
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commitdiff
2014-09-08
Erik Lindahl
Add 32-bit ARM Neon SIMD support
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commitdiff
2014-09-08
Berk Hess
Check for implicit solvent + Verlet scheme
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commitdiff
2014-09-08
Teemu Murtola
Support custom default extension for FileNameOption
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commitdiff
2014-09-08
Teemu Murtola
Remove unnecessary extensions in t_filenm defaults
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commitdiff
2014-09-07
Teemu Murtola
More consistent default handling for StringOption
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commitdiff
2014-09-07
Roland Schulz
Remove some include order dependencies
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commitdiff
2014-09-07
Roland Schulz
Fix build for external boost 1.56.0
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commitdiff
2014-09-07
Roland Schulz
Simplify AVX integer load/store
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commitdiff
2014-09-05
Roland Schulz
Fix build for external boost 1.56.0
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commitdiff
2014-09-05
Teemu Murtola
Remove unnecessary config.h includes
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commitdiff
2014-09-05
Teemu Murtola
Move some defines to gmxpre.h for thread-MPI
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commitdiff
2014-09-05
Teemu Murtola
Another batch of added config.h
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commitdiff
2014-09-05
Teemu Murtola
Merge "Merge release-5-0 into master"
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commitdiff
2014-09-05
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-09-04
Roland Schulz
Slight simplifcation of 2xnn
tree
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commitdiff
2014-09-04
Teemu Murtola
Include config.h directly if used
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commitdiff
2014-09-04
Teemu Murtola
Make doc-check silent for in-source build
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commitdiff
2014-09-04
Teemu Murtola
Merge "Merge release-5-0 into master"
tree
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commitdiff
2014-09-04
Mark Abraham
Created bonded module
tree
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commitdiff
2014-09-04
Erik Lindahl
K-computer specific modifications
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commitdiff
2014-09-04
Christoph Junghans
cmake: missing quote
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commitdiff
2014-09-03
Roland Schulz
Merge release-5-0 into master
tree
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commitdiff
2014-09-03
Roland Schulz
Fix MingW build
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commitdiff
2014-09-03
Erik Lindahl
Fixed sc_power==48 crash in single precision
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commitdiff
2014-09-03
Mark Abraham
Fix mis-use of fabs in LAPACK
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commitdiff
2014-09-03
Roland Schulz
Fix that TNG tests were not run
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commitdiff
2014-09-03
Erik Lindahl
Fixed preprocessor error for AVX_128_FMA simd
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commitdiff
2014-09-02
Erik Lindahl
Fix formatting of fatal errors in g_bar
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commitdiff
2014-09-02
Roland Schulz
Fix PRINT_ALLOC_KB output
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commitdiff
2014-09-02
Magnus Lundborg
TNG Fix for GMX_DOUBLE builds and where ZLIB is not...
tree
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commitdiff
2014-09-02
Magnus Lundborg
Fix data block length when uncompressing TNG data.
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commitdiff
2014-09-01
Magnus Lundborg
TNG: Handle large files on 32 bit systems.
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commitdiff
2014-09-01
Justin Lemkul
Updated x-axis label for g_wham.
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commitdiff
2014-09-01
Magnus Lundborg
When writing TNG include file closing in wallcycle.
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commitdiff
2014-09-01
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
tree
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commitdiff
2014-09-01
Mark Abraham
Fixes and updates to BlueGene/Q support
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commitdiff
2014-09-01
Mark Abraham
Merge branch release-4-6 into release-5-0
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commitdiff
2014-09-01
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
tree
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commitdiff
2014-08-31
Erik Lindahl
Added negative zero preprocessor constants
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commitdiff
2014-08-30
David van der Spoel
Fixes issue with vsiten and verlet buffers.
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commitdiff
2014-08-29
Mark Abraham
Merge branch release-4-6 into release-5-0
tree
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commitdiff
2014-08-28
Berk Hess
Fixed two PME issues with MPI+OpenMP
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commitdiff
2014-08-25
Berk Hess
Fixed bugs in vsiteN with OpenMP
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commitdiff
2014-08-25
Roland Schulz
Merge release-5-0 into master
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commitdiff
2014-08-24
Berk Hess
Initialize unused velocity constraint components
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commitdiff
2014-08-24
Teemu Murtola
Precalculate pbc shift for analysis nbsearch
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commitdiff
2014-08-24
Teemu Murtola
Improve analysis nbsearch grid mapping
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commitdiff
2014-08-22
Mark Abraham
Fix zlib usage with TNG
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commitdiff
2014-08-22
Teemu Murtola
Move -nice handling to CommandLineModuleManager
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commitdiff
2014-08-21
Magnus Lundborg
Fixed TNG memory alignment problem and reset pointers.
tree
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commitdiff
2014-08-21
Mark Abraham
Fix mis-use of fabs in LAPACK
tree
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commitdiff
2014-08-20
Teemu Murtola
Misc. gmxpre.h-related changes
tree
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commitdiff
2014-08-20
Teemu Murtola
Merge release-5-0 into master
tree
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commitdiff
2014-08-20
Erik Lindahl
Add _GNU_SOURCE=1 to find clone() with PGI
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commitdiff
2014-08-20
Roland Schulz
Change error to warning for missing OMP_NUM_THREADS
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commitdiff
2014-08-20
Erik Lindahl
Fix matrix pointer dereference bug in update.c
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commitdiff
2014-08-20
Erik Lindahl
Enable SIMD register calling convention with gmx_simdcall
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commitdiff
2014-08-20
Erik Lindahl
Add cycle counters for 64-bit ARM
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commitdiff
2014-08-20
Teemu Murtola
Remove unused config.h defines
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commitdiff
2014-08-19
Teemu Murtola
Introduce gmxpre.h for truly global definitions
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commitdiff
2014-08-18
Roland Schulz
Fix nbnxn templates
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commitdiff
2014-08-17
Roland Schulz
Remove check that auto-generated files exist
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commitdiff
2014-08-17
Erik Lindahl
Fix Portland compiler warnings
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commitdiff
2014-08-17
Berk Hess
Halved the cost of the pull communication
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commitdiff
2014-08-17
Roland Schulz
Don't build tests until they are run
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commitdiff
2014-08-17
Roland Schulz
Use full path for legacyheaders
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commitdiff
2014-08-17
Mark Abraham
Remove mdrun -seppot
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commitdiff
2014-08-16
Mark Abraham
Fix gmx tune_pme with LJ-PME
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commitdiff
2014-08-16
Mark Abraham
Fix wallcycle counting with md-vv, sd and sd2
tree
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commitdiff
2014-08-16
Teemu Murtola
Disable analysisdata generic tests if not compilable
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commitdiff
2014-08-16
Roland Schulz
Merge release-5-0 into master
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commitdiff
2014-08-15
Carsten Kutzner
Fixed output of eigenvalues in g_covar. Fixes #1575
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commitdiff
2014-08-14
Berk Hess
Corrected SIMD math overflow documentation
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commitdiff
2014-08-14
Teemu Murtola
Fix CMake package config after recent version changes
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commitdiff
2014-08-13
Teemu Murtola
Use native CMake mechanism for find_package(GROMACS)
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commitdiff
2014-08-13
Teemu Murtola
Reorganize CMake version information management
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commitdiff
2014-08-11
Roland Schulz
Move some verlet headers to mdlib
tree
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commitdiff
2014-08-11
Stefan Fleischmann
Avoid stack overflow on Windows with CMake > 2.8.10.2
tree
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commitdiff
2014-08-10
Erik Lindahl
Improve Gromacs portability
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commitdiff
2014-08-10
Erik Lindahl
Replace __LP64__ with check for pointer size
tree
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commitdiff
2014-08-10
Berk Hess
Added checks for TPI + Verlet scheme
tree
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commitdiff
2014-08-10
Teemu Murtola
Improve initAfterFirstFrame() usability
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commitdiff
2014-08-10
Teemu Murtola
Make vec.h const-correct with both C and C++
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commitdiff
2014-08-10
Teemu Murtola
Basic exclusion support for analysis nbsearch
tree
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commitdiff
2014-08-10
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-08-09
Teemu Murtola
Add Selection::hasOnlyAtoms()
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commitdiff
2014-08-07
Erik Lindahl
Fix portability issue with ArrayRef initializer overloading
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commitdiff
2014-08-07
Erik Lindahl
Changed names of test files to avoid Fujitsu compiler bug
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commitdiff
2014-08-07
Teemu Murtola
Basic support for 2D neighborhood search for analysis
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commitdiff
2014-08-05
Berk Hess
Fix hang with LJ-PME and empty domains
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commitdiff
2014-08-05
Roland Schulz
Workaround for ICC 14
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commitdiff
2014-08-04
Teemu Murtola
Verify MD5 sum for FFTW download
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commitdiff
2014-08-03
Teemu Murtola
Check frame atom count before evaluating selections
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commitdiff
2014-08-02
Berk Hess
Fixed PME bug with high OpenMP thread count
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commitdiff
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