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
2015-05-14
Mark Abraham
Fix own-FFTW build
commit
|
commitdiff
|
tree
|
snapshot
2015-05-14
Szilard Pall
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2015-05-13
Berk Hess
Fixed CUDA error with empty domains
commit
|
commitdiff
|
tree
|
snapshot
2015-05-13
Mark Abraham
Version bumps after new release
commit
|
commitdiff
|
tree
|
snapshot
2015-05-13
Mark Abraham
Version 5.0.5
commit
|
commitdiff
|
tree
|
snapshot
2015-05-13
Berk Hess
Fix segv in g_covar
commit
|
commitdiff
|
tree
|
snapshot
2015-05-13
Szilard Pall
Fix auto-downloaded regression test execution
commit
|
commitdiff
|
tree
|
snapshot
2015-05-13
Roland Schulz
Facilitate linking of static binaries
commit
|
commitdiff
|
tree
|
snapshot
2015-05-12
Mark Abraham
Fix uninitialized fields in grompp t_state
commit
|
commitdiff
|
tree
|
snapshot
2015-05-12
Rossen Apostolov
Added a note about sc-coul being auto turned on.
commit
|
commitdiff
|
tree
|
snapshot
2015-05-11
Mark Abraham
Work around gcc 5 warnings with Google Test
commit
|
commitdiff
|
tree
|
snapshot
2015-05-11
Berk Hess
Changed FFTW warning from AVX to no SSE
commit
|
commitdiff
|
tree
|
snapshot
2015-05-06
Mark Abraham
Fixed recently-introduced couple-lambda warning message
commit
|
commitdiff
|
tree
|
snapshot
2015-05-06
Szilárd Páll
Merge "Merge release-4-6 into release-5-0" into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2015-05-06
Mark Abraham
Fix SIMD unit tests on BG/Q
commit
|
commitdiff
|
tree
|
snapshot
2015-05-05
Mark Abraham
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2015-05-05
Teemu Murtola
Avoid rounding errors affecting results in one test
commit
|
commitdiff
|
tree
|
snapshot
2015-05-05
Justin Lemkul
Fix for trjconv preserving box dimensions.
commit
|
commitdiff
|
tree
|
snapshot
2015-05-04
Berk Hess
Fixed GPU non-local F copy local conditional
commit
|
commitdiff
|
tree
|
snapshot
2015-04-30
Olivier Fisette
Fix error handling in gmx_tmpnam
commit
|
commitdiff
|
tree
|
snapshot
2015-04-30
Michael Shirts
Fix for rarely occuring replica exchange error.
commit
|
commitdiff
|
tree
|
snapshot
2015-04-28
Berk Hess
Re-enabled FMA for AVX-128-FMA
commit
|
commitdiff
|
tree
|
snapshot
2015-04-17
Berk Hess
Correct -ntmpi auto for intel nehalem and older
commit
|
commitdiff
|
tree
|
snapshot
2015-04-09
David van der...
Clarified comments for time-dependent electric fields.
commit
|
commitdiff
|
tree
|
snapshot
2015-04-08
David van der...
Fixed incorrect output of gb_algorith as sa_algorithm.
commit
|
commitdiff
|
tree
|
snapshot
2015-04-01
Berk Hess
Corrected force-switch manual section
commit
|
commitdiff
|
tree
|
snapshot
2015-03-19
Mark Abraham
Made error message more generic
commit
|
commitdiff
|
tree
|
snapshot
2015-03-17
Roland Schulz
Fix linking with static libxml2
commit
|
commitdiff
|
tree
|
snapshot
2015-03-05
Mark Abraham
Fix Andersen thermostats
commit
|
commitdiff
|
tree
|
snapshot
2015-02-24
Ake Sandgren
The test for HAVE_CXX11_REGEX fails since it doesn...
commit
|
commitdiff
|
tree
|
snapshot
2015-02-24
Ake Sandgren
Checks should use correct CMAKE_REQUIRED_ variables
commit
|
commitdiff
|
tree
|
snapshot
2015-02-14
Erik Marklund
gmx hbond no longer removes PBC when none is present
commit
|
commitdiff
|
tree
|
snapshot
2015-02-12
Vedran Miletić
Fix removal of symlinks created during installation
commit
|
commitdiff
|
tree
|
snapshot
2015-02-12
Roland Schulz
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2015-02-12
Berk Hess
Re-fixed PME bug with high OpenMP thread count
commit
|
commitdiff
|
tree
|
snapshot
2015-02-04
Berk Hess
Correct CUDA kernel energy flag
commit
|
commitdiff
|
tree
|
snapshot
2015-02-02
Mark Abraham
Avoid near-silent generation of zero energies
commit
|
commitdiff
|
tree
|
snapshot
2015-02-02
Mark Abraham
Fix use of simd.h
commit
|
commitdiff
|
tree
|
snapshot
2015-01-23
Mark Abraham
Update FindCUDA work-around
commit
|
commitdiff
|
tree
|
snapshot
2015-01-21
Berk Hess
Corrected RDTSCP warning text
commit
|
commitdiff
|
tree
|
snapshot
2015-01-16
Mark Abraham
Fix BlueGene/Q build with recent CMake
commit
|
commitdiff
|
tree
|
snapshot
2015-01-15
Berk Hess
Fix allocation issue with VV integrator
commit
|
commitdiff
|
tree
|
snapshot
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
next