biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ shortlog
commit
grep
author
committer
pickaxe
?
search:
re
summary
| shortlog |
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
alexxy/gromacs.git
2014-12-13
David van der...
Four new quotes from around the world.
commit
|
commitdiff
|
tree
|
snapshot
2014-12-13
Mark Abraham
Remove heuristic group-scheme neighbour-list updates
commit
|
commitdiff
|
tree
|
snapshot
2014-12-13
Mark Abraham
Fix latent bug in OpenMP initialization
commit
|
commitdiff
|
tree
|
snapshot
2014-12-12
Mark Abraham
Add StringFormatter and formatAndJoin to stringutil
commit
|
commitdiff
|
tree
|
snapshot
2014-12-11
Teemu Murtola
Convert gmx rdf to the C++ framework
commit
|
commitdiff
|
tree
|
snapshot
2014-12-10
Teemu Murtola
Fix misc. analysis neighborhood search issues
commit
|
commitdiff
|
tree
|
snapshot
2014-12-09
Teemu Murtola
Track locations for selection parsing products
commit
|
commitdiff
|
tree
|
snapshot
2014-12-08
Mark Abraham
Merge "Merge release-5-0 into master"
commit
|
commitdiff
|
tree
|
snapshot
2014-12-08
Teemu Murtola
Rectangular grid for analysis nbsearch
commit
|
commitdiff
|
tree
|
snapshot
2014-12-08
Mark Abraham
Add basic GPU support for gmx tune-pme
commit
|
commitdiff
|
tree
|
snapshot
2014-12-07
Roland Schulz
Merge release-5-0 into master
commit
|
commitdiff
|
tree
|
snapshot
2014-12-06
Teemu Murtola
Simplify analysisdata parallelism model
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Jiri Kraus
Add optional NVIDIA Management Library (NVML) Integration
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Mark Abraham
Clean up non-PME part of ewald module
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Mark Abraham
Make mdrun print the list of compatible GPUs
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Mark Abraham
Move threading support into listed-forces module
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Mark Abraham
Created do_force_listed and moved code to the module
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Berk Hess
Make domdec a proper module
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Berk Hess
Clarified grompp pull error messages
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Teemu Murtola
Improve selection parsing error reporting
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Berk Hess
Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Teemu Murtola
Non-periodic nbsearch with grid based on bounding box
commit
|
commitdiff
|
tree
|
snapshot
2014-12-04
Teemu Murtola
Move/add uncrustify documentation to dev manual
commit
|
commitdiff
|
tree
|
snapshot
2014-12-02
Teemu Murtola
Add 'gmx pairdist' tool as partial g_mindist replacement
commit
|
commitdiff
|
tree
|
snapshot
2014-12-02
Teemu Murtola
Analysis grid nbsearch for more cases
commit
|
commitdiff
|
tree
|
snapshot
2014-12-01
Berk Hess
Added warning for unnecessary soft-core
commit
|
commitdiff
|
tree
|
snapshot
2014-11-29
Teemu Murtola
Basic support for 'z of ...' selections
commit
|
commitdiff
|
tree
|
snapshot
2014-11-29
Szilárd Páll
Add kernel and compiler suport for CC 3.7 devices
commit
|
commitdiff
|
tree
|
snapshot
2014-11-29
Christian Wennberg
Fixed typo in amber99sb-ildn force field
commit
|
commitdiff
|
tree
|
snapshot
2014-11-28
Teemu Murtola
Clarify memory management for selection values
commit
|
commitdiff
|
tree
|
snapshot
2014-11-28
Teemu Murtola
Helper function for grouping selection positions
commit
|
commitdiff
|
tree
|
snapshot
2014-11-28
David van der...
Fixes recently introduced bug in gmx analyze.
commit
|
commitdiff
|
tree
|
snapshot
2014-11-27
Mark Abraham
Convert remaining callers of do_force to C++
commit
|
commitdiff
|
tree
|
snapshot
2014-11-27
Mark Abraham
Remove use of interaction_mask_indices on BG/Q
commit
|
commitdiff
|
tree
|
snapshot
2014-11-27
Mark Abraham
Merge branch release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-11-27
Teemu Murtola
Clean up gmx solvate
commit
|
commitdiff
|
tree
|
snapshot
2014-11-27
Teemu Murtola
Port gmx-solvate tests to use CommandLineTestBase
commit
|
commitdiff
|
tree
|
snapshot
2014-11-27
Mark Abraham
Merge "Merge release-5-0 into master"
commit
|
commitdiff
|
tree
|
snapshot
2014-11-27
Teemu Murtola
More control over file backups
commit
|
commitdiff
|
tree
|
snapshot
2014-11-27
Teemu Murtola
Further insert-molecules cleanup
commit
|
commitdiff
|
tree
|
snapshot
2014-11-26
Christoph Junghans
Merge release-5-0 into master
commit
|
commitdiff
|
tree
|
snapshot
2014-11-26
Roland Schulz
Fix clang with boost 1.46.1 and 1.47
commit
|
commitdiff
|
tree
|
snapshot
2014-11-26
Teemu Murtola
Convert surface area calculation to C++
commit
|
commitdiff
|
tree
|
snapshot
2014-11-26
Teemu Murtola
Add some unit tests for surface area calculation
commit
|
commitdiff
|
tree
|
snapshot
2014-11-26
Mark Abraham
Fix trjconv modifying fr.time unnecessarily
commit
|
commitdiff
|
tree
|
snapshot
2014-11-26
Ake Sandgren
Fix problem with mixed affinity mask on different nodes.
commit
|
commitdiff
|
tree
|
snapshot
2014-11-26
Berk Hess
Fixed triclinic 1xNx1 domain decomposition
commit
|
commitdiff
|
tree
|
snapshot
2014-11-26
Roland Schulz
Merge release-5-0 into master
commit
|
commitdiff
|
tree
|
snapshot
2014-11-26
Mark Abraham
Move code to domdec module folder
commit
|
commitdiff
|
tree
|
snapshot
2014-11-25
Berk Hess
Fixed twin-range + freeze + constraints
commit
|
commitdiff
|
tree
|
snapshot
2014-11-24
Berk Hess
Avoid NaN in rlist buffer calculation
commit
|
commitdiff
|
tree
|
snapshot
2014-11-24
Magnus Lundborg
When writing TNG the input must contain molecule data.
commit
|
commitdiff
|
tree
|
snapshot
2014-11-24
David van der...
Added warnings for ewald-geometry and surface-epsilon
commit
|
commitdiff
|
tree
|
snapshot
2014-11-23
Teemu Murtola
Rename doc-* targets to be less generic
commit
|
commitdiff
|
tree
|
snapshot
2014-11-23
Roland Schulz
Set GMX_SIMD to MIC for Xeon Phi
commit
|
commitdiff
|
tree
|
snapshot
2014-11-21
Christoph Junghans
Added .travis.yml
commit
|
commitdiff
|
tree
|
snapshot
2014-11-21
Teemu Murtola
Describe doc-check in developer manual
commit
|
commitdiff
|
tree
|
snapshot
2014-11-21
Teemu Murtola
Skeleton for a developer manual
commit
|
commitdiff
|
tree
|
snapshot
2014-11-17
Szilárd Páll
Allow increasing CUDA thread block size
commit
|
commitdiff
|
tree
|
snapshot
2014-11-17
Szilárd Páll
Add CUDA compiler support for CC 5.0
commit
|
commitdiff
|
tree
|
snapshot
2014-11-14
Teemu Murtola
Refactor position-evaluated selection keyword handling
commit
|
commitdiff
|
tree
|
snapshot
2014-11-14
Szilárd Páll
Start nvprof profiling at counter reset
commit
|
commitdiff
|
tree
|
snapshot
2014-11-12
Roland Schulz
Use stat to check that paths are equivalent
commit
|
commitdiff
|
tree
|
snapshot
2014-11-12
Berk Hess
Corrected parameter for sorting on search grid
commit
|
commitdiff
|
tree
|
snapshot
2014-11-12
Berk Hess
Fix DD bonded interaction range print
commit
|
commitdiff
|
tree
|
snapshot
2014-11-12
Roland Schulz
Add bitmask type
commit
|
commitdiff
|
tree
|
snapshot
2014-11-12
Carsten Kutzner
Updated some .mdp file variables to use "-" instead...
commit
|
commitdiff
|
tree
|
snapshot
2014-11-09
Justin Lemkul
Removed spurious GLY dihedral in AMBER03.
commit
|
commitdiff
|
tree
|
snapshot
2014-11-09
Viveca Lindahl
Fixed typo in cmake warning.
commit
|
commitdiff
|
tree
|
snapshot
2014-11-09
Roland Schulz
Backport valgrind suppression
commit
|
commitdiff
|
tree
|
snapshot
2014-11-09
Roland Schulz
Fix CMP0054 cmake 3.1.0 warnings
commit
|
commitdiff
|
tree
|
snapshot
2014-11-05
Roland Schulz
Minor update of boost README
commit
|
commitdiff
|
tree
|
snapshot
2014-10-30
Teemu Murtola
Add more selection unit tests
commit
|
commitdiff
|
tree
|
snapshot
2014-10-30
Teemu Murtola
Fix more memory leaks in default group creation
commit
|
commitdiff
|
tree
|
snapshot
2014-10-30
Teemu Murtola
Fix memory leak in default index group creation
commit
|
commitdiff
|
tree
|
snapshot
2014-10-30
Roland Schulz
Merge "Merge release-5-0 into master"
commit
|
commitdiff
|
tree
|
snapshot
2014-10-29
Teemu Murtola
Merge release-5-0 into master
commit
|
commitdiff
|
tree
|
snapshot
2014-10-29
Teemu Murtola
Improve analysis nbsearch grid mapping
commit
|
commitdiff
|
tree
|
snapshot
2014-10-28
David van der...
Even more refreshing quotes.
commit
|
commitdiff
|
tree
|
snapshot
2014-10-28
Teemu Murtola
Avoid common.h inclusion in CUDA code
commit
|
commitdiff
|
tree
|
snapshot
2014-10-26
Roland Schulz
Add Windows support for host-/username
commit
|
commitdiff
|
tree
|
snapshot
2014-10-23
Teemu Murtola
Move truncate() wrapper to futil.h
commit
|
commitdiff
|
tree
|
snapshot
2014-10-23
Teemu Murtola
Encapsulate use of nice()
commit
|
commitdiff
|
tree
|
snapshot
2014-10-22
Teemu Murtola
Collect more platform-specific code to sysinfo.h
commit
|
commitdiff
|
tree
|
snapshot
2014-10-22
Teemu Murtola
Rename common.h to classhelpers.h
commit
|
commitdiff
|
tree
|
snapshot
2014-10-22
Teemu Murtola
Move basic macros from common.h to basedefinitions.h
commit
|
commitdiff
|
tree
|
snapshot
2014-10-22
Roland Schulz
Remove Catamount cmake
commit
|
commitdiff
|
tree
|
snapshot
2014-10-21
Roland Schulz
Fix C++11 flags for MingW
commit
|
commitdiff
|
tree
|
snapshot
2014-10-20
Roland Schulz
Create scoped_cptr to replace scoped_ptr_sfree
commit
|
commitdiff
|
tree
|
snapshot
2014-10-20
Roland Schulz
Used IWYU to partially clean up some includes
commit
|
commitdiff
|
tree
|
snapshot
2014-10-20
Berk Hess
Removed f_novirsum reduction in Verlet scheme
commit
|
commitdiff
|
tree
|
snapshot
2014-10-20
Carsten Kutzner
Fix order of ED/swap blocks during checkpoint reading.
commit
|
commitdiff
|
tree
|
snapshot
2014-10-17
Mark Abraham
Extend gmock to turn off socket listener
commit
|
commitdiff
|
tree
|
snapshot
2014-10-17
Mark Abraham
Move code to what will become the ewald module
commit
|
commitdiff
|
tree
|
snapshot
2014-10-15
Mark Abraham
Converted many integrator-loop files to C++
commit
|
commitdiff
|
tree
|
snapshot
2014-10-14
David van der...
Reorganizing analysis of correlation functions.
commit
|
commitdiff
|
tree
|
snapshot
2014-10-14
Teemu Murtola
Check config.h usage in doc-check
commit
|
commitdiff
|
tree
|
snapshot
2014-10-14
Teemu Murtola
Use analysis nbsearch in insert-molecules
commit
|
commitdiff
|
tree
|
snapshot
2014-10-13
Mark Abraham
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-10-12
Roland Schulz
Fix misidentification of dot in path name
commit
|
commitdiff
|
tree
|
snapshot
next