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Avoid clang/32 optimization affecting IEEE endian detection
2014-07-13
Erik Lindahl
Avoid clang/32 optimization affecting IEEE endian detection
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2014-07-11
Erik Lindahl
Make AVX2 check more robust
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2014-07-08
Erik Lindahl
Make IEEE754 check more robust
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2014-06-29
Erik Lindahl
Fixed free energy with LJ-PME
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2014-06-29
Erik Lindahl
Enable rtp angle/dihedral entries not connected by...
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2014-06-28
Erik Lindahl
Fixed CMAP generation for alanine dipeptide special...
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2014-06-27
Erik Lindahl
Always set b-state posres, even if identical to a-state
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2014-06-27
Erik Lindahl
Update g_density to handle bilayers better
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2014-06-27
Erik Lindahl
Fix LJPME Lorentz-Berthelot combination rules
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2014-06-27
Erik Lindahl
Improve PDB I/O (keep occupancy, b-factor, element)
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2014-06-27
Erik Lindahl
Avoid warnings about coupling when free_energy=no
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2014-06-25
Erik Lindahl
Updated Amber GBSA parameters
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2014-06-25
Erik Lindahl
Make source compile under Linux X32 ABI
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2014-06-25
Erik Lindahl
Make it harder for compiler to optimize away SIMD CMake...
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2014-06-24
Erik Lindahl
Fixed GROMOS assignment of PRO-NH terminus torsions
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2014-06-24
Erik Lindahl
Make sure duplicates bondeds are set from hackblocks
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2014-06-24
Erik Lindahl
Clean up CMAP placement in parameter list
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2014-06-24
Erik Lindahl
Added multisimulation info to log/output
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2014-06-24
Erik Lindahl
Fixed recent bug with disp.corr. and vdwtype=shift
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2014-06-23
Erik Lindahl
Enable terminus-specific atom translation
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2014-06-23
Erik Lindahl
Enable 4-letter resname in PDB output, keeps more pdbinfo.
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2014-06-23
Erik Lindahl
Detect non-fatal warnings when trying CFlags for source
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2014-06-23
Erik Lindahl
Enable xvgr output and labels for g_principal
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2014-06-23
Erik Lindahl
Disallow extracting V/F from XTC files in g_traj
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2014-06-23
Erik Lindahl
Warn if using nsteps=0 without continuation=yes
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2014-06-22
Erik Lindahl
Make log file option listing similar to mdp names
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2014-06-21
Erik Lindahl
Make sure masses are copied from termini databases
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2014-06-18
Erik Lindahl
Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on...
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2014-06-17
Erik Lindahl
Disabled replica exchange when T not in order
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2014-06-14
Erik Lindahl
Make sure figure legends are adapted to xmgr/xmgrace
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2014-06-13
Erik Lindahl
Force g_bond to use structure file
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2014-06-12
Erik Lindahl
Added dummy mass for charmm TYR aromatic vsites
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2014-06-12
Erik Lindahl
Make sure genrestr uses the disre_up2 parameter
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2014-06-12
Erik Lindahl
Removed undocumented -map and -mdata options from g_sham.
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2014-06-12
Erik Lindahl
Always write output from genion
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2014-06-11
Erik Lindahl
Avoid writing xvgr formatting with -xvg none
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2014-06-10
Erik Lindahl
Process negative sigma correctly with combrule 2 or 3
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2014-06-09
Erik Lindahl
Fixed the output format of g_principal
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2014-06-09
Erik Lindahl
Modify single/double EPS to agree with ISO C
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2014-06-07
Erik Lindahl
Added package version to tng_io CMakelists.txt
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2014-06-02
Erik Lindahl
Added grompp checks for zero atom masses in state B
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2014-06-01
Erik Lindahl
Fixed typo in manual
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2014-06-01
Erik Lindahl
Two quotes contributed by Vedran Miletic
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2014-04-07
Erik Lindahl
Make sure water optimization is disabled for esoteric...
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2014-03-16
Erik Lindahl
Use a constant instead of sizeof(int) for SSE2 immediate...
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2014-02-26
Erik Lindahl
Added message to warn that group kernels are deprecated.
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2014-02-26
Erik Lindahl
Redesigned SIMD module and unit tests.
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2014-02-11
Erik Lindahl
First part of commit for redesigned SIMD module - namechanges.
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2014-02-01
Erik Lindahl
Added AVX2 detection to cmake and created CPU acceleration...
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2014-02-01
Erik Lindahl
Use pseudo-random instead of random streams to intialize...
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2013-12-17
Erik Lindahl
Added a bunch of quotes from the 2013 Nobel lectures
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2013-12-16
Erik Lindahl
Moved shared/static library detection to separate module
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2013-12-16
Erik Lindahl
Moved FFT library processing to separate module
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2013-12-16
Erik Lindahl
Moved compiler problem detection into separate module
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2013-12-16
Erik Lindahl
Moved OpenMP detection to separate file.
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2013-11-15
Erik Lindahl
Merge "Merge branch release-4-6"
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2013-09-25
Erik Lindahl
Fix bug in (long) neighborlist SIMD padding when adding...
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2013-05-21
Erik Lindahl
Fujitsu Sparc64 acceleration and general fixes for...
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2013-01-18
Erik Lindahl
Merge "remove unnecessary cmake messages" into release-4-6
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2013-01-18
Erik Lindahl
Merge "fix OpenMP detection on Mac OS broken by a6fee0b...
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2013-01-16
Erik Lindahl
Fixed GB interactions for release-4-6
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2013-01-11
Erik Lindahl
Merge "made SHAKE work again with particle decompostion...
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2013-01-11
Erik Lindahl
Added basic CPU topology information to cpuid code
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2013-01-11
Erik Lindahl
Merge "fixed nbnxn no LJ comb.rule AVX256 PME kernel...
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2013-01-10
Erik Lindahl
Fixed flop-accounting for periodic improper dihedrals
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2013-01-10
Erik Lindahl
Disallow the use of Clang to compile AVX_128_FMA
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2013-01-10
Erik Lindahl
Remove broken g_dih tool
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2013-01-10
Erik Lindahl
Revert default rlist/rvdw/rcoulomb to valid values...
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2013-01-10
Erik Lindahl
Fixes SSE/AVX compilation under Windows
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2013-01-09
Erik Lindahl
Merge "Corrected gmxcheck output for Gromos96 bonds...
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2013-01-09
Erik Lindahl
Added work-around for gcc bug in AVX intrinsincs formal...
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2013-01-08
Erik Lindahl
Add check to remove zero Charmm dihedrals
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2013-01-08
Erik Lindahl
Do not always add -msse2 to release flags for icc
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2012-12-30
Erik Lindahl
Fixed GMXRC so we are not polluting standard shell...
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2012-12-30
Erik Lindahl
Merge "Thread-MPI fixes for i386 llvm & simplification...
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2012-12-27
Erik Lindahl
Fixed error message for zwitterion residues
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2012-12-21
Erik Lindahl
Fixed gmx_cpuid not working on non-x86
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2012-12-20
Erik Lindahl
Merge "cmake: added option to disable quotes" into...
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2012-12-20
Erik Lindahl
Merge "Small fix for g_tune_pme" into release-4-6
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2012-12-20
Erik Lindahl
Merge "Fixes for andersen temperature control" into...
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2012-12-20
Erik Lindahl
Merge "Fixes for expanded ensemble and HREPEX" into...
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2012-12-20
Erik Lindahl
Fixed AVX256 double-precision kernels for gcc
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2012-11-29
Erik Lindahl
Double precision AVX-256 kernels
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2012-11-29
Erik Lindahl
Double precision AVX_128_FMA kernels
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2012-11-28
Erik Lindahl
SSE4.1 double precision kernels
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2012-11-28
Erik Lindahl
Double precision SSE2 kernels
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2012-11-28
Erik Lindahl
Ported back some AVX256 optimizations to SSE2/SSE4...
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2012-11-28
Erik Lindahl
128-bit AVX kernels, with FMA instructions for Opteron...
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2012-11-27
Erik Lindahl
Nonbonded group kernels for 256-bit AVX (Intel CPUs)
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2012-11-27
Erik Lindahl
Merge "Added affinity support check, visibility macros...
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2012-11-27
Erik Lindahl
Merge "fixed bug in nbnxn OpenMP non-bonded force reduction...
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2012-11-26
Erik Lindahl
Merge "Use stat for gmx_is_file. Fix get_libdir with...
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2012-11-26
Erik Lindahl
Merge "Extended build information output and reference...
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2012-11-22
Erik Lindahl
Fix for icc 13 optimization-related issue and TIP4P...
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2012-11-22
Erik Lindahl
Implemented RMS-based force tolerance in gmxcheck
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2012-11-22
Erik Lindahl
Fixed LJ-14 error in free energy
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2012-11-19
Erik Lindahl
SSE4.1 single-precision kernels
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2012-11-16
Erik Lindahl
SSE2 single-precision kernels
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2012-11-13
Erik Lindahl
Removed some unnecessary instructions, and fixed a...
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2012-11-09
Erik Lindahl
Removed old (now unused) bluegene kernels.
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