biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first
⋅
prev
⋅
next
Move generalized born to C++
2015-06-09
Mark Abraham
Document limitations of trjconv -dump
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
Misc. improvements to docs build system
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
Improve user guide text for command line interface
commit
|
commitdiff
|
tree
2015-06-07
Erik Lindahl
Fix out-of-range integer literals for threefry
commit
|
commitdiff
|
tree
2015-06-06
Szilard Pall
Optimize atomic accumulation in CUDA NB kernel
commit
|
commitdiff
|
tree
2015-06-06
Roland Schulz
Use stat to check that paths are equivalent
commit
|
commitdiff
|
tree
2015-06-05
Roland Schulz
Reenable lincs/bonded SIMD for ICC on Windows
commit
|
commitdiff
|
tree
2015-06-05
Mark Abraham
Remove gmx_simd_check_and_reset_overflow
commit
|
commitdiff
|
tree
2015-06-05
Berk Hess
Don't use PME ranks with GPUs and -npme=-1
commit
|
commitdiff
|
tree
2015-06-04
Mark Abraham
Fix naming from "Gromacs" to "GROMACS"
commit
|
commitdiff
|
tree
2015-06-04
Erik Lindahl
More new quotes
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtola
Fix potential FPE in selection tests
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtola
Support rst tables in tool help texts
commit
|
commitdiff
|
tree
2015-06-03
Roland Schulz
Use stack buffer for LINCS&bonded gather/scatter
commit
|
commitdiff
|
tree
2015-06-02
Rossen Apostolov
Converted random module to C++.
commit
|
commitdiff
|
tree
2015-05-28
Teemu Murtola
Additional selection examples
commit
|
commitdiff
|
tree
2015-05-27
Berk Hess
Refactoring of PME load balancing
commit
|
commitdiff
|
tree
2015-05-27
Rossen Apostolov
Converted pulling code to C++.
commit
|
commitdiff
|
tree
2015-05-26
Mark Abraham
Avoid possible floating-point exception
commit
|
commitdiff
|
tree
2015-05-24
Teemu Murtola
Include selection keyword details in user guide
commit
|
commitdiff
|
tree
2015-05-23
Mark Abraham
Fix misuse of gmx_simd_check_and_reset_overflow
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
Base to get all 'gmx help' contents to user guide
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
Avoid crash with empty reference for 'same as' selection
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
Add subsection depth to HelpWriterContext
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
Add note about atom order in selections
commit
|
commitdiff
|
tree
2015-05-21
Teemu Murtola
Restructure CommandLineModuleManager tests
commit
|
commitdiff
|
tree
2015-05-21
Mark Abraham
Add integration test for empty domain
commit
|
commitdiff
|
tree
2015-05-20
Teemu Murtola
Fix dependencies for regression test custom target
commit
|
commitdiff
|
tree
2015-05-20
Teemu Murtola
Some tests for 'gmx help -export rst'
commit
|
commitdiff
|
tree
2015-05-19
Mark Abraham
Refactor FFTW setup
commit
|
commitdiff
|
tree
2015-05-18
Teemu Murtola
Merge "Merge branch origin/release-5-0"
commit
|
commitdiff
|
tree
2015-05-17
Erik Lindahl
Added hacks for SIMD rvec/load store in lincs & bondeds
commit
|
commitdiff
|
tree
2015-05-17
Teemu Murtola
Move a few defines to buildinfo.h
commit
|
commitdiff
|
tree
2015-05-16
Berk Hess
LINCS thread tasks can now be independent
commit
|
commitdiff
|
tree
2015-05-16
Mark Abraham
Suppress GCC5 warnings with internal Boost
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lundborg
TNG version 1.7.5
commit
|
commitdiff
|
tree
2015-05-16
Alexey Shvetsov
Make bond-atomtypes case sensitive
commit
|
commitdiff
|
tree
2015-05-14
Mark Abraham
Fix own-FFTW build
commit
|
commitdiff
|
tree
2015-05-13
Teemu Murtola
Remove remaining old-html content
commit
|
commitdiff
|
tree
2015-05-13
Berk Hess
Fix segv in g_covar
commit
|
commitdiff
|
tree
2015-05-13
Szilard Pall
Fix auto-downloaded regression test execution
commit
|
commitdiff
|
tree
2015-05-13
Roland Schulz
Facilitate linking of static binaries
commit
|
commitdiff
|
tree
2015-05-12
Mark Abraham
Fix uninitialized fields in grompp t_state
commit
|
commitdiff
|
tree
2015-05-11
Mark Abraham
Work around gcc 5 warnings with Google Test
commit
|
commitdiff
|
tree
2015-05-10
Mark Abraham
Merge "Merge branch release-5-0"
commit
|
commitdiff
|
tree
2015-05-10
Teemu Murtola
Print correct order for include order/style issues
commit
|
commitdiff
|
tree
2015-05-10
Teemu Murtola
Improve build system for Sphinx
commit
|
commitdiff
|
tree
2015-05-10
Teemu Murtola
Convert developer manual to rst
commit
|
commitdiff
|
tree
2015-05-06
Mark Abraham
Fixed recently-introduced couple-lambda warning message
commit
|
commitdiff
|
tree
2015-05-06
Szilárd Páll
Merge "Merge release-4-6 into release-5-0" into release-5-0
commit
|
commitdiff
|
tree
2015-05-06
Mark Abraham
Fix SIMD unit tests on BG/Q
commit
|
commitdiff
|
tree
2015-05-05
Teemu Murtola
Avoid rounding errors affecting results in one test
commit
|
commitdiff
|
tree
2015-04-30
Olivier Fisette
Fix error handling in gmx_tmpnam
commit
|
commitdiff
|
tree
2015-04-30
Michael Shirts
Fix for rarely occuring replica exchange error.
commit
|
commitdiff
|
tree
2015-04-28
Mark Abraham
Add application-clock NVML-based support for Quadro...
commit
|
commitdiff
|
tree
2015-04-27
Mark Abraham
Clean up remnants in mdrun
commit
|
commitdiff
|
tree
2015-04-21
Szilárd Páll
Allow manually setting target GPU architectures
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lundborg
TNG version 1.7.3
commit
|
commitdiff
|
tree
2015-04-21
Mark Abraham
Merge "Merge branch release-5-0"
commit
|
commitdiff
|
tree
2015-04-17
Berk Hess
Add value_ref and value to pull_coord_t
commit
|
commitdiff
|
tree
2015-04-17
Szilárd Páll
define CUDA version and texobj support in config.h
commit
|
commitdiff
|
tree
2015-04-17
Mark Abraham
Add comment about Andersen themostat and constraints
commit
|
commitdiff
|
tree
2015-04-17
David van der Spoel
Updated exponential fitting to make it robust.
commit
|
commitdiff
|
tree
2015-04-08
Berk Hess
Added pull geometry direction-relative
commit
|
commitdiff
|
tree
2015-04-01
Mark Abraham
Initialize n_tricvec field of t_pbc always
commit
|
commitdiff
|
tree
2015-04-01
Berk Hess
Corrected force-switch manual section
commit
|
commitdiff
|
tree
2015-03-30
Mark Abraham
Improved man-page machinery
commit
|
commitdiff
|
tree
2015-03-25
Erik Lindahl
Quote from Jen-Hsun at the NVIDIA GTC conference 2015
commit
|
commitdiff
|
tree
2015-03-19
Berk Hess
Removed reduction of dH/dl without FE
commit
|
commitdiff
|
tree
2015-03-13
Mark Abraham
Made GPU warning messages more user friendly
commit
|
commitdiff
|
tree
2015-03-12
Berk Hess
Fixed mdrun fp exception with -debug
commit
|
commitdiff
|
tree
2015-03-11
Berk Hess
Added update x copy-back to update timer
commit
|
commitdiff
|
tree
2015-03-06
Berk Hess
Improve threading of bondeds
commit
|
commitdiff
|
tree
2015-03-06
Mark Abraham
Restore wallcycle subcounter name to "Bonded F"
commit
|
commitdiff
|
tree
2015-03-05
Mark Abraham
Fix Andersen thermostats
commit
|
commitdiff
|
tree
2015-03-05
Berk Hess
SIMD acceleration for LINCS
commit
|
commitdiff
|
tree
2015-03-04
Berk Hess
COM pulling options per coord, improved cylinder
commit
|
commitdiff
|
tree
2015-03-04
Roland Schulz
Fix GCC5 warnings
commit
|
commitdiff
|
tree
2015-03-03
Mark Abraham
Re-implement gmx tune_pme -cpi
commit
|
commitdiff
|
tree
2015-03-03
Erik Lindahl
Added single-accuracy SIMD double math functions
commit
|
commitdiff
|
tree
2015-03-03
Berk Hess
Fix div by zero in PP/PME ratio
commit
|
commitdiff
|
tree
2015-03-03
Mark Abraham
Add test that plain multi-simulation works
commit
|
commitdiff
|
tree
2015-03-02
David van der Spoel
Updated documentation for electric fields.
commit
|
commitdiff
|
tree
2015-03-02
Berk Hess
Added parentheses for casts in SIMD macros
commit
|
commitdiff
|
tree
2015-03-02
Roland Schulz
Don't search installation prefix if binary is not found
commit
|
commitdiff
|
tree
2015-03-02
Mark Abraham
Add infrastructure for running MPI integration tests
commit
|
commitdiff
|
tree
2015-02-25
Roland Schulz
C++ conversion for PME spread/gather
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraham
Add content to user guide
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraham
Split pme.c into multiple files
commit
|
commitdiff
|
tree
2015-02-25
Mark Abraham
Add mdp-options to user guide
commit
|
commitdiff
|
tree
2015-02-24
Berk Hess
Fixed parallel distribution and thread count reporting
commit
|
commitdiff
|
tree
2015-02-24
Erik Lindahl
Add AVX-512F SIMD support
commit
|
commitdiff
|
tree
2015-02-18
Mark Abraham
Reenable SIMD for R-B dihedrals
commit
|
commitdiff
|
tree
2015-02-14
Erik Marklund
gmx hbond no longer removes PBC when none is present
commit
|
commitdiff
|
tree
2015-02-13
Mark Abraham
Implemented documentation with sphinx
commit
|
commitdiff
|
tree
2015-02-12
Vedran Miletić
Fix removal of symlinks created during installation
commit
|
commitdiff
|
tree
2015-02-10
Roland Schulz
Don't set CFLAGS for Phi in toolchain
commit
|
commitdiff
|
tree
2015-02-07
Roland Schulz
Make FindBoost quite
commit
|
commitdiff
|
tree
2015-02-07
Teemu Murtola
Support more complex fixed position selections
commit
|
commitdiff
|
tree
2015-02-06
Berk Hess
Re-enabled SIMD for angles and dihedrals
commit
|
commitdiff
|
tree
next