biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
PME load balancing now works with LJ-PME
[alexxy/gromacs.git]
/
src
/
2014-03-11
Berk Hess
PME load balancing now works with LJ-PME
tree
|
commitdiff
2014-03-11
Teemu Murtola
Fix misc. Doxygen issues
tree
|
commitdiff
2014-03-11
Roland Schulz
Don't disable MSVC warnings in config.h
tree
|
commitdiff
2014-03-11
Roland Schulz
Replace inline with gmx_inline
tree
|
commitdiff
2014-03-10
Mark Abraham
Fix dependency on swapcoords enums
tree
|
commitdiff
2014-03-08
Teemu Murtola
Remove some unnecessary declarations
tree
|
commitdiff
2014-03-06
Rossen Apostolov
Removed the deprecated gmx.ff and gmx2.ff.
tree
|
commitdiff
2014-03-06
Roland Schulz
Use gmx_int64_t for gmx_off_t
tree
|
commitdiff
2014-03-06
Berk Hess
Fixed exit with FEP with PME nodes without LJ-PME
tree
|
commitdiff
2014-03-06
ngoga
Martini CG - Combined angle-torsion potentials
tree
|
commitdiff
2014-03-05
Roland Schulz
Remove dependency on TNG in trxio.h
tree
|
commitdiff
2014-03-05
Roland Schulz
Report MIC SIMD correctly
tree
|
commitdiff
2014-03-05
Mark Abraham
Merge "Merge release-4-6 into master"
tree
|
commitdiff
2014-03-05
Berk Hess
Buffer estimate now works with rvd-switch=0
tree
|
commitdiff
2014-03-05
Roland Schulz
Avoid segfault when comparing tpr
tree
|
commitdiff
2014-03-04
Mark Abraham
Add enum and docs for using tpx_version
tree
|
commitdiff
2014-03-03
Roland Schulz
Merge release-4-6 into master
tree
|
commitdiff
2014-03-03
Mark Abraham
Fix calling SIMD group kernels
tree
|
commitdiff
2014-03-02
Teemu Murtola
Fix incorrect grid cell size in g_sas -nopbc
tree
|
commitdiff
2014-03-01
Teemu Murtola
Move default library path search to program context
tree
|
commitdiff
2014-03-01
Mark Abraham
Add fatal error for Andersen+constraints+DD
tree
|
commitdiff
2014-03-01
Christoph Junghans
switch ld_seed from int to gmx_int64_t
tree
|
commitdiff
2014-03-01
Szilard Pall
Added CUDA LJ-PME nbnxn kernels
tree
|
commitdiff
2014-03-01
Magnus Lundborg
Bumped TNG to latest version.
tree
|
commitdiff
2014-02-28
Szilard Pall
Improved CUDA non-bonded kernel performance
tree
|
commitdiff
2014-02-28
Teemu Murtola
Residual SIMD Doxygen improvements
tree
|
commitdiff
2014-02-28
Teemu Murtola
Convert gmx-sas to the C++ framework
tree
|
commitdiff
2014-02-28
Teemu Murtola
Add support for non-uniform X axis in array data
tree
|
commitdiff
2014-02-27
Teemu Murtola
Improve support for data sets in C++ tools
tree
|
commitdiff
2014-02-27
Szilard Pall
CUDA kernels for switched LJ
tree
|
commitdiff
2014-02-27
Teemu Murtola
Improve floating point comparisons in unit tests
tree
|
commitdiff
2014-02-26
Berk Hess
Free-energy now works with the Verlet scheme
tree
|
commitdiff
2014-02-26
Alexey Shvetsov
Fix -Wmaybe-uninitialized warnings in some files
tree
|
commitdiff
2014-02-26
Erik Lindahl
Added message to warn that group kernels are deprecated.
tree
|
commitdiff
2014-02-26
Roland Schulz
Use reduce in pme
tree
|
commitdiff
2014-02-26
Erik Lindahl
Redesigned SIMD module and unit tests.
tree
|
commitdiff
2014-02-26
Roland Schulz
Replace all mdrun rngs with cycle based rng
tree
|
commitdiff
2014-02-26
Teemu Murtola
Fix GMX_PRIu32 and GMX_PRIu64 for MSVC
tree
|
commitdiff
2014-02-26
Mark Abraham
Add ThreadSanitizer build type
tree
|
commitdiff
2014-02-25
Berk Hess
Fixes seperate PME nodes without LJ-PME
tree
|
commitdiff
2014-02-25
Mark Abraham
Keep compilers happy on BG/Q
tree
|
commitdiff
2014-02-24
Mark Abraham
Clean up options for domain decomposition
tree
|
commitdiff
2014-02-24
Berk Hess
Implemented LJ-PME nbnxn kernels
tree
|
commitdiff
2014-02-24
Berk Hess
Fixed bug with LJ pot-switch in 4xN kernels
tree
|
commitdiff
2014-02-24
Mark Abraham
Permit warning-free use of Andersen thermostat
tree
|
commitdiff
2014-02-21
Roland Schulz
Fix load_lj_pair_params2 for MIC
tree
|
commitdiff
2014-02-21
Roland Schulz
Updated Boost to latest 1.55.0
tree
|
commitdiff
2014-02-21
Roland Schulz
Merge "Merge release-4-6 into master"
tree
|
commitdiff
2014-02-21
Roland Schulz
Merge release-4-6 into master
tree
|
commitdiff
2014-02-21
Mark Abraham
Reinstate shell code with DD
tree
|
commitdiff
2014-02-20
Mark Abraham
Remove particle decomposition
tree
|
commitdiff
2014-02-20
Christoph Junghans
added gmx_is_{single,double}_precision
tree
|
commitdiff
2014-02-20
Roland Schulz
Fix aligned store to unaligned memory
tree
|
commitdiff
2014-02-20
Mark Abraham
avoid mdrun crash when rdtscp is not supported
tree
|
commitdiff
2014-02-20
Mark Abraham
Add integration tests for replica exchange
tree
|
commitdiff
2014-02-20
Rossen Apostolov
Rename ffopen and ffclose to gmx_ff*.
tree
|
commitdiff
2014-02-20
Roland Schulz
Fix Reference Build
tree
|
commitdiff
2014-02-20
Teemu Murtola
Add documentation for using Doxygen
tree
|
commitdiff
2014-02-19
Berk Hess
Implemented nbnxn LJ switch functions
tree
|
commitdiff
2014-02-19
Mark Abraham
Make some variable names less cryptic
tree
|
commitdiff
2014-02-18
Mark Abraham
Fix outstanding references to "CPU acceleration"
tree
|
commitdiff
2014-02-18
Mark Abraham
Fix harmless bug with combination of group and twin...
tree
|
commitdiff
2014-02-18
Mark Abraham
Extend TestFileManager
tree
|
commitdiff
2014-02-16
Mark Abraham
Fix test reference data accidentally broken
tree
|
commitdiff
2014-02-16
Mark Abraham
Remove support for .g87 and .xyz I/O formats
tree
|
commitdiff
2014-02-16
Teemu Murtola
Improve man page formatting slightly
tree
|
commitdiff
2014-02-16
Teemu Murtola
Fix default enum values in help output
tree
|
commitdiff
2014-02-13
Magnus Lundborg
One more bump of the TNG version.
tree
|
commitdiff
2014-02-12
Magnus Lundborg
Bumped TNG to latest version.
tree
|
commitdiff
2014-02-12
Mark Abraham
Refactored 'solvate' and 'insert-molecules'
tree
|
commitdiff
2014-02-12
Mark Abraham
Re-fix compiler warnings with scanner.cpp
tree
|
commitdiff
2014-02-11
Mark Abraham
Split genbox into 'solvate' and 'insert-molecules'
tree
|
commitdiff
2014-02-11
David van der Spoel
Fixed another vmdio issue.
tree
|
commitdiff
2014-02-11
Erik Lindahl
First part of commit for redesigned SIMD module - namec...
tree
|
commitdiff
2014-02-11
Magnus Lundborg
Added information about how to cite the TNG paper.
tree
|
commitdiff
2014-02-11
Jan Henning Peters
Added safety check for fitting group in anaeig.
tree
|
commitdiff
2014-02-10
David van der Spoel
Moved conditional cmake code for vmdio.
tree
|
commitdiff
2014-02-09
Teemu Murtola
Shell completions through Options
tree
|
commitdiff
2014-02-09
Mark Abraham
Move orientation restraints checks inside init function
tree
|
commitdiff
2014-02-09
Teemu Murtola
Make 'gmx -h' invariant wrt. provided options
tree
|
commitdiff
2014-02-09
Teemu Murtola
Remove old help formatting code
tree
|
commitdiff
2014-02-09
Teemu Murtola
Make FileNameOption behave more like old filenm parser
tree
|
commitdiff
2014-02-09
Teemu Murtola
Implement synopsis for help output
tree
|
commitdiff
2014-02-09
Teemu Murtola
Refactor new help formatting implementation
tree
|
commitdiff
2014-02-08
Mark Abraham
Clean up .log file dump of inputrec
tree
|
commitdiff
2014-02-08
Mark Abraham
Issue fatal errors rather than use broken shell code
tree
|
commitdiff
2014-02-08
Teemu Murtola
Fix & update docs for GMX_TEST_OPTIONS
tree
|
commitdiff
2014-02-07
Mark Abraham
Initialize inputrec better in genbox
tree
|
commitdiff
2014-02-06
Michael Shirts
EE dhdl header should not specify one lambda
tree
|
commitdiff
2014-02-06
Roland Schulz
Use random seeds by default
tree
|
commitdiff
2014-02-05
Mark Abraham
Update description of genrestr
tree
|
commitdiff
2014-02-04
Mark Abraham
Use feature to explain that tpbconv has moved
tree
|
commitdiff
2014-02-03
Christoph Junghans
cmake eats slashes
tree
|
commitdiff
2014-02-03
Mark Abraham
Add hack to fix genbox
tree
|
commitdiff
2014-02-03
Mark Abraham
Clean up genbox and associated code
tree
|
commitdiff
2014-02-03
Teemu Murtola
Merge "Merge release-4-6 into master"
tree
|
commitdiff
2014-02-03
Mark Abraham
Improved wallcycle reporting
tree
|
commitdiff
2014-02-02
Roland Schulz
Merge release-4-6 into master
tree
|
commitdiff
2014-02-02
Teemu Murtola
Fix segfault in 'gmx -h'
tree
|
commitdiff
2014-02-02
Teemu Murtola
Get rid of src/programs/gmx/
tree
|
commitdiff
next