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
2020-01-07
Roland Schulz
Workaround for ICC 19u5 and 20initial
commit
|
commitdiff
|
tree
|
snapshot
2019-12-23
Paul Bauer
Prepare for GROMACS 2019.6
commit
|
commitdiff
|
tree
|
snapshot
2019-12-23
Paul Bauer
GROMACS version 2019.5
commit
|
commitdiff
|
tree
|
snapshot
2019-12-23
Paul Bauer
Revert "Fix that tests intended for multiple ranks...
commit
|
commitdiff
|
tree
|
snapshot
2019-12-20
Christian Blau
Remove problematic output of gmx angle
commit
|
commitdiff
|
tree
|
snapshot
2019-12-17
Paul Bauer
Fix formatting error
commit
|
commitdiff
|
tree
|
snapshot
2019-12-17
Mark Abraham
Fix that tests intended for multiple ranks run that way
commit
|
commitdiff
|
tree
|
snapshot
2019-12-16
Szilárd Páll
Fix the GPU bonded stream with 1 PP + 1 PME rank
commit
|
commitdiff
|
tree
|
snapshot
2019-12-16
Paul Bauer
Fix torsion angle calculation
commit
|
commitdiff
|
tree
|
snapshot
2019-12-13
Paul Bauer
Check for using correct hwloc headers and runtime
commit
|
commitdiff
|
tree
|
snapshot
2019-12-10
Mark Abraham
Simplify gmxapi RPATH handling
commit
|
commitdiff
|
tree
|
snapshot
2019-12-06
Christian Blau
Change arbitrary units to counts in RMSD distance distr...
commit
|
commitdiff
|
tree
|
snapshot
2019-11-28
Berk Hess
Remove assertion failure in AWH without initial stage
commit
|
commitdiff
|
tree
|
snapshot
2019-11-26
Berk Hess
Fix issues with AWH with periodic pulling
commit
|
commitdiff
|
tree
|
snapshot
2019-11-25
Christian Blau
Fix duplicate CONNECT records in pdb files
commit
|
commitdiff
|
tree
|
snapshot
2019-11-18
Berk Hess
Fix intermolecular interactions with DD
commit
|
commitdiff
|
tree
|
snapshot
2019-11-07
Berk Hess
Fix .gro large box writing
commit
|
commitdiff
|
tree
|
snapshot
2019-11-06
Erik Lindahl
Work around broken Apple compilers in Mac OS 10.15
commit
|
commitdiff
|
tree
|
snapshot
2019-10-23
Berk Hess
Fix illegal memory access in FE calculations
commit
|
commitdiff
|
tree
|
snapshot
2019-10-09
Berk Hess
Increase spc minimization test tolerance
commit
|
commitdiff
|
tree
|
snapshot
2019-10-09
Berk Hess
Fix harmless OpenMP write race
commit
|
commitdiff
|
tree
|
snapshot
2019-10-09
Berk Hess
Fix GPU atom data init timer issue
commit
|
commitdiff
|
tree
|
snapshot
2019-10-09
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
commit
|
commitdiff
|
tree
|
snapshot
2019-10-02
Carsten Kutzner
Update the www link to the Doxygen documentation in...
commit
|
commitdiff
|
tree
|
snapshot
2019-10-02
Paul Bauer
Prepare for 2019.5
commit
|
commitdiff
|
tree
|
snapshot
2019-10-02
Paul Bauer
GROMACS version 2019.4
commit
|
commitdiff
|
tree
|
snapshot
2019-10-01
Paul Bauer
Fix chain ID handling in make_ndx
commit
|
commitdiff
|
tree
|
snapshot
2019-10-01
Berk Hess
Always output correct kinetic at last step
commit
|
commitdiff
|
tree
|
snapshot
2019-09-30
Berk Hess
Actually fix gmx wham with angle geometries
commit
|
commitdiff
|
tree
|
snapshot
2019-09-27
Mark Abraham
Fix gro file output with index groups
commit
|
commitdiff
|
tree
|
snapshot
2019-09-23
Berk Hess
Limit Zen nbnxm kernel choice to Zen 1
commit
|
commitdiff
|
tree
|
snapshot
2019-09-22
Christoph Junghans
workaround for rhel bug #1749463, cmake bug #18349
commit
|
commitdiff
|
tree
|
snapshot
2019-09-21
Berk Hess
Fix incorrect shift forces for CMAP
commit
|
commitdiff
|
tree
|
snapshot
2019-09-03
Erik Lindahl
Fix CPU detection and SIMD on modern Mac/cmake combos
commit
|
commitdiff
|
tree
|
snapshot
2019-09-02
Berk Hess
Fix incorrect rvdw on GPU with rvdw<rcoulomb
commit
|
commitdiff
|
tree
|
snapshot
2019-08-26
Berk Hess
Fix grompp constraints=all-angles with constraints
commit
|
commitdiff
|
tree
|
snapshot
2019-08-23
Erik Lindahl
Default to AVX2_256 SIMD for Zen2
commit
|
commitdiff
|
tree
|
snapshot
2019-08-20
Berk Hess
Fix missing bonded forces with CUDA GPUs and DD
commit
|
commitdiff
|
tree
|
snapshot
2019-08-06
Mark Abraham
Fix for MSVC+CUDA
commit
|
commitdiff
|
tree
|
snapshot
2019-08-02
Berk Hess
Made gmx disre work with non-consecutively labeled...
commit
|
commitdiff
|
tree
|
snapshot
2019-08-02
yongwangCPH
Solve issue with demux.pl
commit
|
commitdiff
|
tree
|
snapshot
2019-07-29
Berk Hess
Fix segmentation fault with cosine pulling
commit
|
commitdiff
|
tree
|
snapshot
2019-07-09
David van der...
Fixed small bug in gmx anaeig
commit
|
commitdiff
|
tree
|
snapshot
2019-07-09
Paul Bauer
Fix link to acpype repository
commit
|
commitdiff
|
tree
|
snapshot
2019-07-08
Paul Bauer
Fix issues found by clang-tidy 7
commit
|
commitdiff
|
tree
|
snapshot
2019-07-02
Mark Abraham
Clarify wording of release notes
commit
|
commitdiff
|
tree
|
snapshot
2019-07-02
Paul Bauer
Fix bug in gmx xpm2ps
commit
|
commitdiff
|
tree
|
snapshot
2019-06-19
Szilárd Páll
Disable PME GPU on Apple OpenCL
commit
|
commitdiff
|
tree
|
snapshot
2019-06-14
Paul Bauer
Prepare for 2019.4
commit
|
commitdiff
|
tree
|
snapshot
2019-06-14
Paul Bauer
Version 2019.3
commit
|
commitdiff
|
tree
|
snapshot
2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
commit
|
commitdiff
|
tree
|
snapshot
2019-06-12
Paul Bauer
Fix qsort not being defined on Apple Clang
commit
|
commitdiff
|
tree
|
snapshot
2019-06-11
Mark Abraham
Initialize all of gmx_domdec_comm_t
commit
|
commitdiff
|
tree
|
snapshot
2019-06-11
Paul Bauer
Fix residue and molecule indexing in selections
commit
|
commitdiff
|
tree
|
snapshot
2019-06-11
Paul Bauer
Extend information for gmxcpp syntax error.
commit
|
commitdiff
|
tree
|
snapshot
2019-06-11
Berk Hess
Allow AWH geometry 'direction' to be periodic
commit
|
commitdiff
|
tree
|
snapshot
2019-06-11
Paul Bauer
Add check for too many grid points in hbond
commit
|
commitdiff
|
tree
|
snapshot
2019-06-10
Berk Hess
Fix gmx wham with angle geometries
commit
|
commitdiff
|
tree
|
snapshot
2019-06-05
Berk Hess
Fix reference SIMD memory alignment
commit
|
commitdiff
|
tree
|
snapshot
2019-05-29
Berk Hess
Fix missing intermolecular interactions with DD
commit
|
commitdiff
|
tree
|
snapshot
2019-05-29
Paul Bauer
Version 2018.7
commit
|
commitdiff
|
tree
|
snapshot
2019-05-27
Berk Hess
Work around gcc 7 avx512 bug
commit
|
commitdiff
|
tree
|
snapshot
2019-05-27
Paul Bauer
Add more info for wrong line endings
commit
|
commitdiff
|
tree
|
snapshot
2019-05-24
Paul Bauer
Fix PQR formatting
commit
|
commitdiff
|
tree
|
snapshot
2019-05-24
Paul Bauer
Fix membrane embedding
commit
|
commitdiff
|
tree
|
snapshot
2019-05-23
Berk Hess
Fix SHAKE dH/dlambda contributions
commit
|
commitdiff
|
tree
|
snapshot
2019-05-23
Mark Abraham
Revert "Fixed dvdlambda for SHAKE + FE"
commit
|
commitdiff
|
tree
|
snapshot
2019-05-23
Paul Bauer
Add check for allocating too many interactions
commit
|
commitdiff
|
tree
|
snapshot
2019-05-20
Mark Abraham
Fix equation typo
commit
|
commitdiff
|
tree
|
snapshot
2019-05-14
Berk Hess
Correct user guide postion restraint virial
commit
|
commitdiff
|
tree
|
snapshot
2019-05-13
Paul Bauer
Prepare for 2018.7
commit
|
commitdiff
|
tree
|
snapshot
2019-05-07
Mark Abraham
Add an example of using an MPI wrapper compiler
commit
|
commitdiff
|
tree
|
snapshot
2019-05-03
Berk Hess
Removed non-existent AWH mdp option
commit
|
commitdiff
|
tree
|
snapshot
2019-05-02
Paul Bauer
Fix FPE in do_steep
commit
|
commitdiff
|
tree
|
snapshot
2019-04-16
Paul Bauer
Prepare for version 2019.3
commit
|
commitdiff
|
tree
|
snapshot
2019-04-16
Paul Bauer
Version 2019.2
commit
|
commitdiff
|
tree
|
snapshot
2019-04-16
Paul Bauer
Fix off-by-one error in gmx cluster
commit
|
commitdiff
|
tree
|
snapshot
2019-04-16
Berk Hess
Make mdrun -nsteps work again.
commit
|
commitdiff
|
tree
|
snapshot
2019-04-15
Berk Hess
Update 2019 release notes for issue 2845
commit
|
commitdiff
|
tree
|
snapshot
2019-04-15
Szilárd Páll
Add user guide note on AVX512 throttle in GPU runs
commit
|
commitdiff
|
tree
|
snapshot
2019-04-15
Berk Hess
Fix pdb-related issues
commit
|
commitdiff
|
tree
|
snapshot
2019-04-15
Berk Hess
Disallow pull geometry direction-periodic with AWH
commit
|
commitdiff
|
tree
|
snapshot
2019-04-13
Mark Abraham
Fix self-consistency tests of hwloc data structures
commit
|
commitdiff
|
tree
|
snapshot
2019-04-12
Mark Abraham
Improve warning messages about duplicate definitions
commit
|
commitdiff
|
tree
|
snapshot
2019-04-09
Mark Abraham
Fix typo in AVX512 detection code
commit
|
commitdiff
|
tree
|
snapshot
2019-04-05
David van der...
Fixed manual for dihedral restraints.
commit
|
commitdiff
|
tree
|
snapshot
2019-04-05
Морозов Дмитрий
Fixes bug in l-bfgs.
commit
|
commitdiff
|
tree
|
snapshot
2019-04-05
Szilárd Páll
Revert "Temporarily disable ARM HPC compiler in post...
commit
|
commitdiff
|
tree
|
snapshot
2019-04-04
Paul Bauer
Fix segmentation fault with simulated annealing
commit
|
commitdiff
|
tree
|
snapshot
2019-04-02
Szilárd Páll
Temporarily disable ARM HPC compiler in post-submit
commit
|
commitdiff
|
tree
|
snapshot
2019-03-28
Szilárd Páll
Better document GMX_OPENMP_MAX_THREADS
commit
|
commitdiff
|
tree
|
snapshot
2019-03-27
Roland Schulz
Fix UB vector usage
commit
|
commitdiff
|
tree
|
snapshot
2019-03-19
Mark Abraham
Prevented FFTW build errors with clang and AVX-512
commit
|
commitdiff
|
tree
|
snapshot
2019-03-13
Mark Abraham
Provide reminder of which nvcc is in use
commit
|
commitdiff
|
tree
|
snapshot
2019-03-12
Paul Bauer
Fix formatting error in user guide reference
commit
|
commitdiff
|
tree
|
snapshot
2019-03-11
Berk Hess
Add grompp warning with use of GROMOS FF
commit
|
commitdiff
|
tree
|
snapshot
2019-03-08
Roland Schulz
Fix ICC warnings
commit
|
commitdiff
|
tree
|
snapshot
2019-03-06
Paul Bauer
Add error when manual cannot be built
commit
|
commitdiff
|
tree
|
snapshot
2019-03-05
Szilárd Páll
Relax OpenCL gather kernel barrier on AMD
commit
|
commitdiff
|
tree
|
snapshot
2019-02-27
Jukka Maatta
Make OpenCL dummyKernel to require a input parameter
commit
|
commitdiff
|
tree
|
snapshot
next