biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Fix grompp .edr IO estimate for free-energy calcs
2015-07-08
Mark Abraham
Fix grompp .edr IO estimate for free-energy calcs
commit
|
commitdiff
|
tree
2015-06-29
Erik Lindahl
Fix bugs in gmx dos
commit
|
commitdiff
|
tree
2015-06-29
Erik Lindahl
Fix bug removing multiple dihedrals in main rtp entries
commit
|
commitdiff
|
tree
2015-06-26
Berk Hess
Fixed Verlet buffer issue with 2-wide SIMD
commit
|
commitdiff
|
tree
2015-06-26
Erik Lindahl
Fix buffer size issues in string database
commit
|
commitdiff
|
tree
2015-06-26
Mark Abraham
Fix mdrun -confout sometimes affecting final .edr frame
commit
|
commitdiff
|
tree
2015-06-24
Erik Lindahl
Avoid accessing hackblocks for x2top
commit
|
commitdiff
|
tree
2015-06-23
Erik Lindahl
Removed buggy -smooth hack in hbond module
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Use MPI_THREAD_FUNNELED when available
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Fix segfault in random access XTC searching
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Fix argument order error for g_rmsdist
commit
|
commitdiff
|
tree
2015-06-22
Erik Lindahl
Fix gro errors with PDB insertion codes
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Updated docs for g_gyrate
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Fix potential buffer overflow in pdb2gmx
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Disallow infinite epsilon with PME or GB.
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Remove GMX_MAX_MPI_THREADS
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Fix reproducibility bug in fft5d
commit
|
commitdiff
|
tree
2015-06-20
Erik Lindahl
Handle multidir/multisim with single argument correctly
commit
|
commitdiff
|
tree
2015-06-16
Mark Abraham
Stop people installing into the build tree
commit
|
commitdiff
|
tree
2015-06-16
Mark Abraham
Fix pairs_nb not recognized as part of moleculetype
commit
|
commitdiff
|
tree
2015-06-11
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
commit
|
commitdiff
|
tree
2015-06-09
Mark Abraham
Document limitations of trjconv -dump
commit
|
commitdiff
|
tree
2015-06-06
Roland Schulz
Use stat to check that paths are equivalent
commit
|
commitdiff
|
tree
2015-06-05
Berk Hess
Don't use PME ranks with GPUs and -npme=-1
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
Avoid crash with empty reference for 'same as' selection
commit
|
commitdiff
|
tree
2015-05-16
Mark Abraham
Suppress GCC5 warnings with internal Boost
commit
|
commitdiff
|
tree
2015-05-14
Mark Abraham
Fix own-FFTW build
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
2015-05-06
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
2015-04-01
Berk Hess
Corrected force-switch manual section
commit
|
commitdiff
|
tree
2015-03-05
Mark Abraham
Fix Andersen thermostats
commit
|
commitdiff
|
tree
2015-02-14
Erik Marklund
gmx hbond no longer removes PBC when none is present
commit
|
commitdiff
|
tree
2015-02-12
Vedran Miletić
Fix removal of symlinks created during installation
commit
|
commitdiff
|
tree
2015-02-04
Berk Hess
Correct CUDA kernel energy flag
commit
|
commitdiff
|
tree
2015-02-02
Mark Abraham
Fix use of simd.h
commit
|
commitdiff
|
tree
2015-01-16
Mark Abraham
Fix BlueGene/Q build with recent CMake
commit
|
commitdiff
|
tree
2015-01-15
Berk Hess
Fix allocation issue with VV integrator
commit
|
commitdiff
|
tree
2015-01-14
Mark Abraham
Fix and suppress warnings on BlueGene/Q
commit
|
commitdiff
|
tree
2014-12-22
Berk Hess
Fixed pbc=xy + 2 walls + Verlet scheme
commit
|
commitdiff
|
tree
2014-12-22
Berk Hess
Fix bug FE + GPU + 2/3D domain decomposition
commit
|
commitdiff
|
tree
2014-12-15
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
commit
|
commitdiff
|
tree
2014-12-09
Carsten Kutzner
Make tune_pme understand the "-nsteps" option. Fixes...
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Fixed pull coord init with rate!=0, t_start!=0
commit
|
commitdiff
|
tree
2014-12-08
Mark Abraham
Fix group-scheme bug with changing LJ parameters in FE
commit
|
commitdiff
|
tree
2014-12-08
Berk Hess
Added PBC note to comm-mode=angular warning
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
Clarified grompp pull error messages
commit
|
commitdiff
|
tree
2014-12-05
Berk Hess
Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV
commit
|
commitdiff
|
tree
2014-12-01
Berk Hess
Added warning for unnecessary soft-core
commit
|
commitdiff
|
tree
2014-11-29
Christian Wennberg
Fixed typo in amber99sb-ildn force field
commit
|
commitdiff
|
tree
2014-11-27
Mark Abraham
Remove use of interaction_mask_indices on BG/Q
commit
|
commitdiff
|
tree
2014-11-26
Ake Sandgren
Fix problem with mixed affinity mask on different nodes.
commit
|
commitdiff
|
tree
2014-11-26
Berk Hess
Fixed triclinic 1xNx1 domain decomposition
commit
|
commitdiff
|
tree
2014-11-25
Berk Hess
Fixed twin-range + freeze + constraints
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lundborg
When writing TNG the input must contain molecule data.
commit
|
commitdiff
|
tree
2014-11-12
Berk Hess
Corrected parameter for sorting on search grid
commit
|
commitdiff
|
tree
2014-11-12
Berk Hess
Fix DD bonded interaction range print
commit
|
commitdiff
|
tree
2014-11-12
Carsten Kutzner
Updated some .mdp file variables to use "-" instead...
commit
|
commitdiff
|
tree
2014-11-09
Justin Lemkul
Removed spurious GLY dihedral in AMBER03.
commit
|
commitdiff
|
tree
2014-10-29
Teemu Murtola
Improve analysis nbsearch grid mapping
commit
|
commitdiff
|
tree
2014-10-20
Berk Hess
Removed f_novirsum reduction in Verlet scheme
commit
|
commitdiff
|
tree
2014-10-20
Carsten Kutzner
Fix order of ED/swap blocks during checkpoint reading.
commit
|
commitdiff
|
tree
2014-09-30
Szilard Pall
Fix incorrect LJ cut-off with GPU + PME tuning
commit
|
commitdiff
|
tree
2014-09-30
Berk Hess
Avoid DLB with overloaded PME ranks
commit
|
commitdiff
|
tree
2014-09-30
Berk Hess
Added GPU local wait to load balancing
commit
|
commitdiff
|
tree
2014-09-30
Erik Lindahl
Avoid using function calls in OpenMP directives
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
Domain decomposition now checks the rlist buffer
commit
|
commitdiff
|
tree
2014-09-29
Roland Schulz
Clarify GCC+Win+AVX warning
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
SIMD acceleration for RB dihedrals
commit
|
commitdiff
|
tree
2014-09-29
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
Avoid PME tuning decreasing rcoulomb
commit
|
commitdiff
|
tree
2014-09-29
Berk Hess
Fix calc_grid avoiding PME grid factor 84
commit
|
commitdiff
|
tree
2014-09-23
David van der Spoel
Fixes potential bug in neighborsearching.
commit
|
commitdiff
|
tree
2014-09-18
Roland Schulz
Fix double linkage for tests
commit
|
commitdiff
|
tree
2014-09-17
Roland Schulz
Add missing quotes
commit
|
commitdiff
|
tree
2014-09-17
Roland Schulz
Fix shared libs for Mingw
commit
|
commitdiff
|
tree
2014-09-16
Roland Schulz
Fix warnings for ICC 15
commit
|
commitdiff
|
tree
2014-09-11
Erik Lindahl
Enable static anon namespace workaround on pathscale
commit
|
commitdiff
|
tree
2014-09-04
Roland Schulz
Add Mingw warnings
commit
|
commitdiff
|
tree
2014-09-04
Erik Lindahl
K-computer specific modifications
commit
|
commitdiff
|
tree
2014-09-04
Christoph Junghans
cmake: missing quote
commit
|
commitdiff
|
tree
2014-09-03
Erik Lindahl
Fixed sc_power==48 crash in single precision
commit
|
commitdiff
|
tree
2014-09-03
Mark Abraham
Fix mis-use of fabs in LAPACK
commit
|
commitdiff
|
tree
2014-09-03
Mark Abraham
More hacking to get the template to detect and build
commit
|
commitdiff
|
tree
2014-09-03
Roland Schulz
Fix that TNG tests were not run
commit
|
commitdiff
|
tree
2014-09-03
Erik Lindahl
Fixed preprocessor error for AVX_128_FMA simd
commit
|
commitdiff
|
tree
2014-09-02
Erik Lindahl
Fix formatting of fatal errors in g_bar
commit
|
commitdiff
|
tree
2014-09-02
Roland Schulz
Fix PRINT_ALLOC_KB output
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
TNG Fix for GMX_DOUBLE builds and where ZLIB is not...
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
Fix data block length when uncompressing TNG data.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
TNG: Handle large files on 32 bit systems.
commit
|
commitdiff
|
tree
next