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
2015-01-14
Mark Abraham
Fix and suppress warnings on BlueGene/Q
commit
|
commitdiff
|
tree
|
snapshot
2015-01-08
Mark Abraham
Handle ivec* correctly in DD error message
commit
|
commitdiff
|
tree
|
snapshot
2014-12-22
Berk Hess
Fixed pbc=xy + 2 walls + Verlet scheme
commit
|
commitdiff
|
tree
|
snapshot
2014-12-22
Berk Hess
Fix bug FE + GPU + 2/3D domain decomposition
commit
|
commitdiff
|
tree
|
snapshot
2014-12-18
Roland Schulz
Fix CMP0054 cmake 3.1.0 warnings
commit
|
commitdiff
|
tree
|
snapshot
2014-12-15
Mark Abraham
Version bumps after new release
commit
|
commitdiff
|
tree
|
snapshot
2014-12-15
Mark Abraham
Version 5.0.4
commit
|
commitdiff
|
tree
|
snapshot
2014-12-15
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-12-11
Mark Abraham
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-12-11
Berk Hess
Added grompp error for pulling to negative distance
commit
|
commitdiff
|
tree
|
snapshot
2014-12-10
Szilard Pall
Fix nstep command line override print
commit
|
commitdiff
|
tree
|
snapshot
2014-12-09
Berk Hess
Fix recent bug with trilinic 1D DD
commit
|
commitdiff
|
tree
|
snapshot
2014-12-09
Mark Abraham
Version bumps after new release
commit
|
commitdiff
|
tree
|
snapshot
2014-12-09
Mark Abraham
Version 5.0.3
commit
|
commitdiff
|
tree
|
snapshot
2014-12-09
Carsten Kutzner
Make tune_pme understand the "-nsteps" option. Fixes...
commit
|
commitdiff
|
tree
|
snapshot
2014-12-08
Berk Hess
Fixed pull coord init with rate!=0, t_start!=0
commit
|
commitdiff
|
tree
|
snapshot
2014-12-08
Mark Abraham
Fix group-scheme bug with changing LJ parameters in FE
commit
|
commitdiff
|
tree
|
snapshot
2014-12-08
Berk Hess
Added PBC note to comm-mode=angular warning
commit
|
commitdiff
|
tree
|
snapshot
2014-12-08
Carsten Kutzner
Fixed a typo in the manual.
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Berk Hess
Clarified grompp pull error messages
commit
|
commitdiff
|
tree
|
snapshot
2014-12-05
Berk Hess
Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV
commit
|
commitdiff
|
tree
|
snapshot
2014-12-01
Berk Hess
Added warning for unnecessary soft-core
commit
|
commitdiff
|
tree
|
snapshot
2014-11-29
Christian Wennberg
Fixed typo in amber99sb-ildn force field
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
2014-11-26
Roland Schulz
Fix clang with boost 1.46.1 and 1.47
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
2014-11-25
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
2014-11-12
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
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
2014-10-29
Teemu Murtola
Improve analysis nbsearch grid mapping
commit
|
commitdiff
|
tree
|
snapshot
2014-10-28
Teemu Murtola
Avoid common.h inclusion in CUDA code
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
2014-10-13
Mark Abraham
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-10-07
Berk Hess
Fixes issue with vsiten and Verlet buffers
commit
|
commitdiff
|
tree
|
snapshot
2014-10-06
Mark Abraham
Fix trjconv -split not closing files
commit
|
commitdiff
|
tree
|
snapshot
2014-10-01
Mark Abraham
Version bumps after new release
commit
|
commitdiff
|
tree
|
snapshot
2014-10-01
Mark Abraham
Version 5.0.2
commit
|
commitdiff
|
tree
|
snapshot
2014-10-01
Carsten Kutzner
Allow gmx tune_pme to skip the check for command-line...
commit
|
commitdiff
|
tree
|
snapshot
2014-09-30
Szilard Pall
Fix incorrect LJ cut-off with GPU + PME tuning
commit
|
commitdiff
|
tree
|
snapshot
2014-09-30
Berk Hess
Avoid DLB with overloaded PME ranks
commit
|
commitdiff
|
tree
|
snapshot
2014-09-30
Berk Hess
Added GPU local wait to load balancing
commit
|
commitdiff
|
tree
|
snapshot
2014-09-30
Erik Lindahl
Avoid using function calls in OpenMP directives
commit
|
commitdiff
|
tree
|
snapshot
2014-09-29
Berk Hess
Domain decomposition now checks the rlist buffer
commit
|
commitdiff
|
tree
|
snapshot
2014-09-29
Roland Schulz
Clarify GCC+Win+AVX warning
commit
|
commitdiff
|
tree
|
snapshot
2014-09-29
Berk Hess
SIMD acceleration for RB dihedrals
commit
|
commitdiff
|
tree
|
snapshot
2014-09-29
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-09-29
Berk Hess
Avoid PME tuning decreasing rcoulomb
commit
|
commitdiff
|
tree
|
snapshot
2014-09-29
Roland Schulz
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-09-29
Berk Hess
Fix calc_grid avoiding PME grid factor 84
commit
|
commitdiff
|
tree
|
snapshot
2014-09-26
Szilárd Páll
Fix incorrect assertion statement
commit
|
commitdiff
|
tree
|
snapshot
2014-09-23
David van der...
Fixes potential bug in neighborsearching.
commit
|
commitdiff
|
tree
|
snapshot
2014-09-22
Roland Schulz
Fix message about incorrect usage of dihedral type 9
commit
|
commitdiff
|
tree
|
snapshot
2014-09-20
Erik Lindahl
Fix RelWithDebInfo name bugs, and use full optimization.
commit
|
commitdiff
|
tree
|
snapshot
2014-09-18
Mark Abraham
Merge branch release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-09-18
Roland Schulz
Fix double linkage for tests
commit
|
commitdiff
|
tree
|
snapshot
2014-09-17
Roland Schulz
Add missing quotes
commit
|
commitdiff
|
tree
|
snapshot
2014-09-17
Roland Schulz
Fix shared libs for Mingw
commit
|
commitdiff
|
tree
|
snapshot
2014-09-17
Roland Schulz
Remove no-inline-max-size and suppress remark
commit
|
commitdiff
|
tree
|
snapshot
2014-09-17
Roland Schulz
Valgrind suppression for OS X 10.9
commit
|
commitdiff
|
tree
|
snapshot
2014-09-16
Roland Schulz
Fix warnings for ICC 15
commit
|
commitdiff
|
tree
|
snapshot
2014-09-11
Mark Abraham
Remove documentation references to optimize-fft
commit
|
commitdiff
|
tree
|
snapshot
2014-09-11
Erik Lindahl
Enable static anon namespace workaround on pathscale
commit
|
commitdiff
|
tree
|
snapshot
2014-09-09
Szilárd Páll
Fix malformed CUDA version macro check
commit
|
commitdiff
|
tree
|
snapshot
2014-09-09
Berk Hess
Fixed DD state collection issue
commit
|
commitdiff
|
tree
|
snapshot
2014-09-08
Berk Hess
Check for implicit solvent + Verlet scheme
commit
|
commitdiff
|
tree
|
snapshot
2014-09-05
Roland Schulz
Fix build for external boost 1.56.0
commit
|
commitdiff
|
tree
|
snapshot
2014-09-05
Mark Abraham
Version bumps after new release
commit
|
commitdiff
|
tree
|
snapshot
2014-09-05
Mark Abraham
Version 5.0.1
commit
|
commitdiff
|
tree
|
snapshot
2014-09-04
Roland Schulz
Add Mingw warnings
commit
|
commitdiff
|
tree
|
snapshot
2014-09-04
Erik Lindahl
K-computer specific modifications
commit
|
commitdiff
|
tree
|
snapshot
2014-09-04
Christoph Junghans
cmake: missing quote
commit
|
commitdiff
|
tree
|
snapshot
2014-09-03
Roland Schulz
Fix MingW build
commit
|
commitdiff
|
tree
|
snapshot
2014-09-03
Erik Lindahl
Fixed sc_power==48 crash in single precision
commit
|
commitdiff
|
tree
|
snapshot
2014-09-03
Mark Abraham
Fix mis-use of fabs in LAPACK
commit
|
commitdiff
|
tree
|
snapshot
2014-09-03
Mark Abraham
More hacking to get the template to detect and build
commit
|
commitdiff
|
tree
|
snapshot
2014-09-03
Roland Schulz
Fix that TNG tests were not run
commit
|
commitdiff
|
tree
|
snapshot
2014-09-03
Erik Lindahl
Fixed preprocessor error for AVX_128_FMA simd
commit
|
commitdiff
|
tree
|
snapshot
2014-09-02
Erik Lindahl
Fix formatting of fatal errors in g_bar
commit
|
commitdiff
|
tree
|
snapshot
2014-09-02
Roland Schulz
Fix PRINT_ALLOC_KB output
commit
|
commitdiff
|
tree
|
snapshot
2014-09-02
Magnus Lundborg
TNG Fix for GMX_DOUBLE builds and where ZLIB is not...
commit
|
commitdiff
|
tree
|
snapshot
2014-09-02
Magnus Lundborg
Fix data block length when uncompressing TNG data.
commit
|
commitdiff
|
tree
|
snapshot
2014-09-02
Erik Lindahl
Fixed string var expansion in CMake due to CMP0053
commit
|
commitdiff
|
tree
|
snapshot
2014-09-01
Magnus Lundborg
TNG: Handle large files on 32 bit systems.
commit
|
commitdiff
|
tree
|
snapshot
2014-09-01
Justin Lemkul
Updated x-axis label for g_wham.
commit
|
commitdiff
|
tree
|
snapshot
2014-09-01
Magnus Lundborg
When writing TNG include file closing in wallcycle.
commit
|
commitdiff
|
tree
|
snapshot
2014-09-01
Mark Abraham
Fix and document issues with template.cpp
commit
|
commitdiff
|
tree
|
snapshot
2014-09-01
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
commit
|
commitdiff
|
tree
|
snapshot
2014-09-01
Mark Abraham
Fixes and updates to BlueGene/Q support
commit
|
commitdiff
|
tree
|
snapshot
2014-09-01
Mark Abraham
Merge branch release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
next