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alexxy/gromacs.git
2015-07-19
Mark Abraham
Update advice about grompp -t
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2015-07-17
Carlo Camilloni
Fixed gmx sasa output residue numbering
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2015-07-08
Mark Abraham
Give bTypePerturbed a valid initial value
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2015-07-08
Mark Abraham
Fix grompp .edr IO estimate for free-energy calcs
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2015-07-08
Roland Schulz
Merge release-4-6 into release-5-0
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2015-07-06
Berk Hess
Fix bug in GPU list balancing
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2015-07-04
Teemu Murtola
Fix copy-paste bug in gmx distance
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2015-06-29
Erik Lindahl
Fix bugs in gmx dos
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2015-06-29
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-29
Erik Lindahl
Fix bug removing multiple dihedrals in main rtp entries
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2015-06-29
Szilard Pall
Fix CUDA inter-stream synchronization issue
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2015-06-27
Erik Lindahl
Fix single-prec. softcore issue in 4.6 branch
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2015-06-26
Berk Hess
Fixed Verlet buffer issue with 2-wide SIMD
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2015-06-26
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-26
Erik Lindahl
Fix buffer size issues in string database
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2015-06-26
Mark Abraham
Fix mdrun -confout sometimes affecting final .edr frame
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2015-06-25
Erik Lindahl
Fix edr appending and exact continuation
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2015-06-25
Erik Lindahl
Fix binary exact continuation for trajectories
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2015-06-24
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-24
Erik Lindahl
Avoid accessing hackblocks for x2top
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2015-06-23
Erik Lindahl
Removed buggy -smooth hack in hbond module
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2015-06-22
Berk Hess
Fix g_energy average/RMSD bug
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2015-06-22
Erik Lindahl
Use MPI_THREAD_FUNNELED when available
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2015-06-22
Erik Lindahl
Fix segfault in random access XTC searching
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2015-06-22
Erik Lindahl
Fix argument order error for g_rmsdist
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2015-06-22
Erik Lindahl
Fix gro errors with PDB insertion codes
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2015-06-20
Erik Lindahl
Updated docs for g_gyrate
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2015-06-20
Erik Lindahl
Fix potential buffer overflow in pdb2gmx
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2015-06-20
Erik Lindahl
Disallow infinite epsilon with PME or GB.
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2015-06-20
Erik Lindahl
Remove GMX_MAX_MPI_THREADS
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2015-06-20
Erik Lindahl
Fix reproducibility bug in fft5d
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2015-06-20
Erik Lindahl
Handle multidir/multisim with single argument correctly
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2015-06-19
Erik Lindahl
Fix incorrect shift with g_density -center
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2015-06-16
Mark Abraham
Stop people installing into the build tree
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2015-06-16
Mark Abraham
Fix pairs_nb not recognized as part of moleculetype
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2015-06-11
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
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2015-06-09
Mark Abraham
Document limitations of trjconv -dump
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2015-06-09
Mark Abraham
Merge branch release-4-6 into release-5-0
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2015-06-08
Szilard Pall
add last two GROMACS paper citations
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2015-06-06
Roland Schulz
Use stat to check that paths are equivalent
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2015-06-05
Berk Hess
Don't use PME ranks with GPUs and -npme=-1
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2015-05-30
Roland Schulz
Work-around for ICC 15 on Phi
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2015-05-26
Roland Schulz
Don't set CFLAGS for Phi in toolchain
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2015-05-26
Mark Abraham
Fix use of hard-coded temporary filename
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2015-05-23
Mark Abraham
Fix misuse of gmx_simd_check_and_reset_overflow
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2015-05-22
Teemu Murtola
Avoid crash with empty reference for 'same as' selection
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2015-05-20
Teemu Murtola
Fix handling of real-valued 'to' selection ranges
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2015-05-16
Mark Abraham
Suppress GCC5 warnings with internal Boost
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2015-05-15
Szilard Pall
Assert the size of non-bonded GPU work units
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2015-05-14
Mark Abraham
Fix own-FFTW build
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2015-05-14
Szilard Pall
Merge release-4-6 into release-5-0
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2015-05-13
Berk Hess
Fixed CUDA error with empty domains
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2015-05-13
Mark Abraham
Version bumps after new release
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2015-05-13
Mark Abraham
Version 5.0.5
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2015-05-13
Berk Hess
Fix segv in g_covar
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2015-05-13
Szilard Pall
Fix auto-downloaded regression test execution
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2015-05-13
Roland Schulz
Facilitate linking of static binaries
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2015-05-12
Mark Abraham
Fix uninitialized fields in grompp t_state
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2015-05-12
Rossen Apostolov
Added a note about sc-coul being auto turned on.
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2015-05-11
Mark Abraham
Work around gcc 5 warnings with Google Test
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2015-05-11
Berk Hess
Changed FFTW warning from AVX to no SSE
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2015-05-06
Mark Abraham
Fixed recently-introduced couple-lambda warning message
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2015-05-06
Szilárd Páll
Merge "Merge release-4-6 into release-5-0" into release-5-0
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2015-05-06
Mark Abraham
Fix SIMD unit tests on BG/Q
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2015-05-05
Mark Abraham
Merge release-4-6 into release-5-0
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2015-05-05
Teemu Murtola
Avoid rounding errors affecting results in one test
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2015-05-05
Justin Lemkul
Fix for trjconv preserving box dimensions.
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2015-05-04
Berk Hess
Fixed GPU non-local F copy local conditional
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2015-04-30
Olivier Fisette
Fix error handling in gmx_tmpnam
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2015-04-30
Michael Shirts
Fix for rarely occuring replica exchange error.
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2015-04-28
Berk Hess
Re-enabled FMA for AVX-128-FMA
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2015-04-17
Berk Hess
Correct -ntmpi auto for intel nehalem and older
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2015-04-09
David van der...
Clarified comments for time-dependent electric fields.
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2015-04-08
David van der...
Fixed incorrect output of gb_algorith as sa_algorithm.
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2015-04-01
Berk Hess
Corrected force-switch manual section
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2015-03-19
Mark Abraham
Made error message more generic
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2015-03-17
Roland Schulz
Fix linking with static libxml2
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2015-03-05
Mark Abraham
Fix Andersen thermostats
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2015-02-24
Ake Sandgren
The test for HAVE_CXX11_REGEX fails since it doesn...
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2015-02-24
Ake Sandgren
Checks should use correct CMAKE_REQUIRED_ variables
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2015-02-14
Erik Marklund
gmx hbond no longer removes PBC when none is present
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2015-02-12
Vedran Miletić
Fix removal of symlinks created during installation
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2015-02-12
Roland Schulz
Merge release-4-6 into release-5-0
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2015-02-12
Berk Hess
Re-fixed PME bug with high OpenMP thread count
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2015-02-04
Berk Hess
Correct CUDA kernel energy flag
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2015-02-02
Mark Abraham
Avoid near-silent generation of zero energies
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2015-02-02
Mark Abraham
Fix use of simd.h
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2015-01-23
Mark Abraham
Update FindCUDA work-around
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2015-01-21
Berk Hess
Corrected RDTSCP warning text
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2015-01-16
Mark Abraham
Fix BlueGene/Q build with recent CMake
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2015-01-15
Berk Hess
Fix allocation issue with VV integrator
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2015-01-14
Mark Abraham
Fix and suppress warnings on BlueGene/Q
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2015-01-08
Mark Abraham
Handle ivec* correctly in DD error message
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2014-12-22
Berk Hess
Fixed pbc=xy + 2 walls + Verlet scheme
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2014-12-22
Berk Hess
Fix bug FE + GPU + 2/3D domain decomposition
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2014-12-18
Roland Schulz
Fix CMP0054 cmake 3.1.0 warnings
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2014-12-15
Mark Abraham
Version bumps after new release
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2014-12-15
Mark Abraham
Version 5.0.4
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2014-12-15
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
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2014-12-11
Mark Abraham
Merge release-4-6 into release-5-0
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