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Merge "Merge branch release-4-6 into release-5-0" into release-5-0
[alexxy/gromacs.git]
/
src
/
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
tree
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commitdiff
2014-09-01
Mark Abraham
Merge branch release-4-6 into release-5-0
tree
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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
tree
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commitdiff
2014-08-30
David van der Spoel
Fixes issue with vsiten and verlet buffers.
tree
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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
tree
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commitdiff
2014-08-25
Berk Hess
Fixed bugs in vsiteN with OpenMP
tree
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commitdiff
2014-08-24
Berk Hess
Initialize unused velocity constraint components
tree
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commitdiff
2014-08-22
Mark Abraham
Fix zlib usage with TNG
tree
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commitdiff
2014-08-21
Magnus Lundborg
Fixed TNG memory alignment problem and reset pointers.
tree
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commitdiff
2014-08-20
Erik Lindahl
Add _GNU_SOURCE=1 to find clone() with PGI
tree
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commitdiff
2014-08-20
Roland Schulz
Change error to warning for missing OMP_NUM_THREADS
tree
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commitdiff
2014-08-20
Erik Lindahl
Fix matrix pointer dereference bug in update.c
tree
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commitdiff
2014-08-20
Erik Lindahl
Enable SIMD register calling convention with gmx_simdcall
tree
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commitdiff
2014-08-20
Erik Lindahl
Add cycle counters for 64-bit ARM
tree
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commitdiff
2014-08-17
Erik Lindahl
Fix Portland compiler warnings
tree
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commitdiff
2014-08-17
Berk Hess
Halved the cost of the pull communication
tree
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commitdiff
2014-08-17
Roland Schulz
Don't build tests until they are run
tree
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commitdiff
2014-08-16
Mark Abraham
Fix gmx tune_pme with LJ-PME
tree
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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
tree
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commitdiff
2014-08-15
Carsten Kutzner
Fixed output of eigenvalues in g_covar. Fixes #1575
tree
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commitdiff
2014-08-14
Berk Hess
Corrected SIMD math overflow documentation
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
tree
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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
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-08-07
Erik Lindahl
Fix portability issue with ArrayRef initializer overloading
tree
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commitdiff
2014-08-07
Erik Lindahl
Changed names of test files to avoid Fujitsu compiler bug
tree
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commitdiff
2014-08-05
Berk Hess
Fix hang with LJ-PME and empty domains
tree
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commitdiff
2014-08-05
Roland Schulz
Workaround for ICC 14
tree
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commitdiff
2014-08-04
Teemu Murtola
Verify MD5 sum for FFTW download
tree
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commitdiff
2014-08-02
Berk Hess
Fixed PME bug with high OpenMP thread count
tree
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commitdiff
2014-08-01
Erik Lindahl
Added tests for denormal and underflow for simd exp()
tree
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commitdiff
2014-07-31
Berk Hess
Avoid division by 0 in nbnxn_search
tree
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commitdiff
2014-07-28
Christian Wennberg
Fix overflow in LJ-PME nbnxn kernels
tree
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commitdiff
2014-07-28
Roland Schulz
Add unit test for random/Threefry
tree
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commitdiff
2014-07-28
Roland Schulz
Remove Random123/features
tree
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commitdiff
2014-07-27
Erik Lindahl
Fix selection of xtc groups not starting at index 0
tree
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commitdiff
2014-07-25
Roland Schulz
Workaround for ICC 14 bug
tree
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commitdiff
2014-07-23
Roland Schulz
Add support for int64 in refdata
tree
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commitdiff
2014-07-22
Roland Schulz
Fix GMX_BUILD_OWN_FFTW for Cygwin
tree
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commitdiff
2014-07-21
Roland Schulz
Fix GMX_NONBONDED_NUM_THREADS!=GMX_PAIRSEARCH_NUM_THREADS
tree
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commitdiff
2014-07-16
Teemu Murtola
Fix HTML help and man pages for commands with dashes
tree
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commitdiff
2014-07-11
Teemu Murtola
Fix HTML links that contain file extensions
tree
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commitdiff
2014-07-09
Roland Schulz
Fix Cygwin build
tree
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commitdiff
2014-07-08
Erik Lindahl
Make IEEE754 check more robust
tree
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commitdiff
2014-07-08
Teemu Murtola
Make selections ignore \r in input
tree
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commitdiff
2014-07-05
Magnus Lundborg
Fix bug causing reading next frame not to stop.
tree
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commitdiff
2014-07-05
Magnus Lundborg
Fix tng_num_frame_sets_get() with no frame sets.
tree
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commitdiff
2014-07-05
Teemu Murtola
Reinstantiate unsorted index group check
tree
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commitdiff
2014-07-01
Teemu Murtola
Adjust include directory order for some corner cases
tree
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commitdiff
2014-07-01
Mark Abraham
Fix GMock to work on MSVC
tree
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commitdiff
2014-06-29
Berk Hess
Take LJ-PME into account for table spacing
tree
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commitdiff
2014-06-29
Erik Lindahl
Fixed free energy with LJ-PME
tree
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commitdiff
2014-06-29
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
tree
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commitdiff
2014-06-29
Teemu Murtola
Remove some hardcoded selection string buffers
tree
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commitdiff
2014-06-29
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-06-29
Erik Lindahl
Enable rtp angle/dihedral entries not connected by...
tree
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commitdiff
2014-06-29
Michael Shirts
Allow printing potential energies to dhdl.xvg file
tree
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commitdiff
2014-06-29
David van der Spoel
Fixes #1532, SEGV in g_current.
tree
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commitdiff
2014-06-28
Mark Abraham
Merge branch 'release-4-6' into release-5-0
tree
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commitdiff
2014-06-28
Erik Lindahl
Fixed CMAP generation for alanine dipeptide special...
tree
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commitdiff
2014-06-28
Magnus Lundborg
Update TNG build system
tree
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commitdiff
2014-06-28
Mark Abraham
Use parallel terminology more consistently
tree
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commitdiff
2014-06-28
ngoga
Default SD integrator is now sd1 by Nicu Goga
tree
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commitdiff
2014-06-28
Teemu Murtola
Remove overeager selection index group check
tree
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commitdiff
2014-06-27
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-06-27
Erik Lindahl
Always set b-state posres, even if identical to a-state
tree
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commitdiff
2014-06-27
Erik Lindahl
Update g_density to handle bilayers better
tree
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commitdiff
2014-06-27
Erik Lindahl
Fix LJPME Lorentz-Berthelot combination rules
tree
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commitdiff
2014-06-27
Rossen Apostolov
Changed linking order to make Extrae work.
tree
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commitdiff
2014-06-27
Erik Lindahl
Improve PDB I/O (keep occupancy, b-factor, element)
tree
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commitdiff
2014-06-27
Erik Lindahl
Avoid warnings about coupling when free_energy=no
tree
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commitdiff
2014-06-26
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
tree
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commitdiff
2014-06-26
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-06-25
Erik Lindahl
Make source compile under Linux X32 ABI
tree
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commitdiff
2014-06-25
David van der Spoel
Added check for domain decomposition and shells.
tree
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commitdiff
2014-06-24
Magnus Lundborg
Improved check to decide if to add chain/residue.
tree
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commitdiff
2014-06-24
David van der Spoel
Added check in grompp for shells and inputrec issues.
tree
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commitdiff
2014-06-24
Berk Hess
Fixed the sign of mass perturbed contribution
tree
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commitdiff
2014-06-24
Erik Lindahl
Make sure duplicates bondeds are set from hackblocks
tree
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commitdiff
2014-06-24
Erik Lindahl
Clean up CMAP placement in parameter list
tree
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commitdiff
2014-06-24
Erik Lindahl
Added multisimulation info to log/output
tree
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commitdiff
2014-06-24
Erik Lindahl
Fixed recent bug with disp.corr. and vdwtype=shift
tree
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commitdiff
2014-06-24
Rossen Apostolov
Extend version checking/warnings for checkpoint continu...
tree
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commitdiff
2014-06-23
Erik Lindahl
Enable terminus-specific atom translation
tree
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commitdiff
2014-06-23
Erik Lindahl
Enable 4-letter resname in PDB output, keeps more pdbinfo.
tree
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commitdiff
2014-06-23
Erik Lindahl
Enable xvgr output and labels for g_principal
tree
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commitdiff
2014-06-23
Erik Lindahl
Disallow extracting V/F from XTC files in g_traj
tree
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commitdiff
2014-06-23
Erik Lindahl
Warn if using nsteps=0 without continuation=yes
tree
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commitdiff
2014-06-22
David van der Spoel
Implemented fatal error for nstcalcenergy!=1 with shells.
tree
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commitdiff
2014-06-22
Rossen Apostolov
More clear message for undefined pullgroups.
tree
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commitdiff
2014-06-22
Erik Lindahl
Make log file option listing similar to mdp names
tree
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commitdiff
2014-06-21
Vedran Miletić
Use ${CMAKE_INSTALL_LIBDIR} as lib directory for tng_io...
tree
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commitdiff
2014-06-21
Erik Lindahl
Make sure masses are copied from termini databases
tree
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commitdiff
2014-06-20
Berk Hess
Fix g_mindist with pbc=XY
tree
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commitdiff
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