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Removed non-ff atomtypes from oplsaa and charmm27
[alexxy/gromacs.git]
/
src
/
2015-04-30
Mark Abraham
Move GPU implementation to new interface
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commitdiff
2015-04-28
Mark Abraham
Add application-clock NVML-based support for Quadro...
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commitdiff
2015-04-27
Mark Abraham
Clean up remnants in mdrun
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commitdiff
2015-04-23
Mark Abraham
First beta release of 5.1
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commitdiff
2015-04-22
Berk Hess
Merge branch 'release-5-0'
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commitdiff
2015-04-21
Magnus Lundborg
TNG version 1.7.3
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commitdiff
2015-04-21
Mark Abraham
Merge "Merge branch release-5-0"
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commitdiff
2015-04-17
Berk Hess
Add value_ref and value to pull_coord_t
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commitdiff
2015-04-17
Szilárd Páll
define CUDA version and texobj support in config.h
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commitdiff
2015-04-17
Mark Abraham
Add comment about Andersen themostat and constraints
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commitdiff
2015-04-17
Berk Hess
Correct -ntmpi auto for intel nehalem and older
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commitdiff
2015-04-17
David van der Spoel
Updated exponential fitting to make it robust.
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commitdiff
2015-04-09
Mark Abraham
Merge branch release-5-0
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commitdiff
2015-04-09
David van der Spoel
Clarified comments for time-dependent electric fields.
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commitdiff
2015-04-08
David van der Spoel
Fixed incorrect output of gb_algorith as sa_algorithm.
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commitdiff
2015-04-08
Berk Hess
Added pull geometry direction-relative
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commitdiff
2015-04-08
Mark Abraham
Update mdrun Doxygen
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commitdiff
2015-04-08
Mark Abraham
Made pme_work_t opaque
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commitdiff
2015-04-01
Mark Abraham
Initialize n_tricvec field of t_pbc always
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commitdiff
2015-03-19
Berk Hess
Removed reduction of dH/dl without FE
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commitdiff
2015-03-19
Mark Abraham
Made error message more generic
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commitdiff
2015-03-19
Mark Abraham
Extend Force sub-counters
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commitdiff
2015-03-13
Mark Abraham
Made GPU warning messages more user friendly
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commitdiff
2015-03-12
Berk Hess
Fixed mdrun fp exception with -debug
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commitdiff
2015-03-11
Berk Hess
Added update x copy-back to update timer
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commitdiff
2015-03-11
Berk Hess
Reduced cost of Berendsen pressure coupling
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commitdiff
2015-03-06
Berk Hess
Improve threading of bondeds
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commitdiff
2015-03-06
Mark Abraham
Restore wallcycle subcounter name to "Bonded F"
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commitdiff
2015-03-05
Mark Abraham
Fix Andersen thermostats
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commitdiff
2015-03-05
Berk Hess
Made DD exclusion processing more efficient
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commitdiff
2015-03-05
Berk Hess
SIMD acceleration for LINCS
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commitdiff
2015-03-04
Berk Hess
Allow pull groups of 1 atom with mass 0
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commitdiff
2015-03-04
Berk Hess
COM pulling options per coord, improved cylinder
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commitdiff
2015-03-04
Roland Schulz
Fix GCC5 warnings
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commitdiff
2015-03-03
Mark Abraham
Re-implement gmx tune_pme -cpi
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commitdiff
2015-03-03
Erik Lindahl
Added single-accuracy SIMD double math functions
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commitdiff
2015-03-03
Roland Schulz
nbnxn utils performance improvement for Phi
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commitdiff
2015-03-03
Berk Hess
Fix div by zero in PP/PME ratio
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commitdiff
2015-03-03
Mark Abraham
Move mdrun signalling code
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commitdiff
2015-03-03
Mark Abraham
Add test that plain multi-simulation works
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commitdiff
2015-03-02
David van der Spoel
Updated documentation for electric fields.
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commitdiff
2015-03-02
Berk Hess
Added parentheses for casts in SIMD macros
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commitdiff
2015-03-02
Roland Schulz
Don't search installation prefix if binary is not found
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commitdiff
2015-03-02
Mark Abraham
Run replica-exchange tests with MPI enabled
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commitdiff
2015-03-02
Mark Abraham
Add infrastructure for running MPI integration tests
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commitdiff
2015-02-25
Roland Schulz
C++ conversion for PME spread/gather
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commitdiff
2015-02-25
Mark Abraham
Add content to user guide
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commitdiff
2015-02-25
Mark Abraham
Split pme.c into multiple files
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commitdiff
2015-02-24
Berk Hess
Fixed parallel distribution and thread count reporting
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commitdiff
2015-02-24
Erik Lindahl
Added AVX-512ER SIMD support
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commitdiff
2015-02-24
Erik Lindahl
Add AVX-512F SIMD support
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commitdiff
2015-02-18
Mark Abraham
Reenable SIMD for R-B dihedrals
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commitdiff
2015-02-14
Erik Marklund
gmx hbond no longer removes PBC when none is present
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commitdiff
2015-02-13
Mark Abraham
Fix mdrun-only build
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commitdiff
2015-02-13
Teemu Murtola
Replace more [BR] with rst bullet lists
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commitdiff
2015-02-13
Teemu Murtola
Replace some [BR] in help texts with rst literals
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commitdiff
2015-02-13
Teemu Murtola
Move flow chart from old-html to Sphinx
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commitdiff
2015-02-13
Teemu Murtola
Make (most) HTML links to file formats work again
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commitdiff
2015-02-13
Teemu Murtola
Generate man pages through Sphinx
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commitdiff
2015-02-13
Teemu Murtola
Replace tool HTML help with Sphinx-generated docs
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commitdiff
2015-02-12
Roland Schulz
Merge release-5-0 into master
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commitdiff
2015-02-12
Roland Schulz
Merge release-4-6 into release-5-0
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commitdiff
2015-02-12
Berk Hess
Re-fixed PME bug with high OpenMP thread count
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commitdiff
2015-02-10
Roland Schulz
Work-around for ICC 15 on Phi
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commitdiff
2015-02-07
Teemu Murtola
Support more complex fixed position selections
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commitdiff
2015-02-06
Berk Hess
Re-enabled SIMD for angles and dihedrals
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commitdiff
2015-02-04
Mark Abraham
Implement user guide
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commitdiff
2015-02-04
Berk Hess
Correct CUDA kernel energy flag
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commitdiff
2015-02-02
Mark Abraham
Merge branch release-5-0
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commitdiff
2015-02-02
Mark Abraham
Avoid near-silent generation of zero energies
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commitdiff
2015-02-02
Roland Schulz
Fix FP exception in FE
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commitdiff
2015-02-02
Mark Abraham
Fix use of simd.h
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commitdiff
2015-01-29
Teemu Murtola
Add input file options that accept missing files
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commitdiff
2015-01-29
John Baxter
Removes some unnecessary ternary conditionals
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commitdiff
2015-01-27
Roland Schulz
Workaround for MemorySanitizer
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commitdiff
2015-01-27
Roland Schulz
Fix unitlized memory read in checkpoint
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commitdiff
2015-01-24
Teemu Murtola
Remove old selection parser error handling code
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commitdiff
2015-01-24
Teemu Murtola
Improve selection error messages (use exceptions)
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commitdiff
2015-01-23
John Baxter
Cleans up steepest descent initial potential hack
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commitdiff
2015-01-23
Mark Abraham
Change some listed-forces headers to be library-only
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commitdiff
2015-01-22
John Baxter
Changed "struct swap" to "struct t_swap"
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commitdiff
2015-01-21
Berk Hess
Corrected RDTSCP warning text
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commitdiff
2015-01-20
Teemu Murtola
Make data file path search more reusable
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commitdiff
2015-01-20
Mark Abraham
Removed gmx_header_config.h
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commitdiff
2015-01-20
Teemu Murtola
Convert forcefield search to C++
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commitdiff
2015-01-19
Teemu Murtola
Remove AnalysisNeighborhood::setUseBoundingBox()
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commitdiff
2015-01-17
Teemu Murtola
Merge "Merge branch release-5-0"
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commitdiff
2015-01-16
Szilard Pall
Improve and clarify mdrun behavior with nsteps<0
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commitdiff
2015-01-15
Mark Abraham
Merge branch release-5-0
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commitdiff
2015-01-15
Berk Hess
Fix allocation issue with VV integrator
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commitdiff
2015-01-14
Mark Abraham
Fix and suppress warnings on BlueGene/Q
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commitdiff
2015-01-14
Mark Abraham
Refactor OpenMP initialization
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commitdiff
2015-01-14
Mark Abraham
Remove temporary symlinks from pre-5.0 tool names
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commitdiff
2015-01-09
Mark Abraham
Remove mdrun -testverlet
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commitdiff
2015-01-08
Teemu Murtola
Refactor logic for finding share/top/ files
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commitdiff
2015-01-08
Mark Abraham
Handle ivec* correctly in DD error message
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commitdiff
2015-01-08
Mark Abraham
Fix floating-point exception
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commitdiff
2015-01-08
Teemu Murtola
Closed some .xvg files that were being left open
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commitdiff
2015-01-07
Teemu Murtola
Custom program context for unit tests
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commitdiff
2015-01-07
Teemu Murtola
Split unit test init from testoptions.cpp
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