biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Use enum class for nbnxm locality
2019-02-17
Berk Hess
Use enum class for nbnxm locality
commit
|
commitdiff
|
tree
2019-02-17
Berk Hess
Extract nbnxm grid.h and pairlistwork.h
commit
|
commitdiff
|
tree
2019-02-17
Berk Hess
Fix compiler warnings
commit
|
commitdiff
|
tree
2019-02-17
Berk Hess
Move nbnxm details from sim_util.cpp to module
commit
|
commitdiff
|
tree
2019-02-16
Berk Hess
Move nbnxn files to nbnxm directory
commit
|
commitdiff
|
tree
2019-02-15
Szilárd Páll
Extend GpuEventSynchronizer to allow on-device sync
commit
|
commitdiff
|
tree
2019-02-15
Semen Yesylevskyy
Fixed misleading wording for membed option.
commit
|
commitdiff
|
tree
2019-02-15
Semen Yesylevskyy
Add new suggested external trajectory analysis tool
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Fix memory issues in preprocess
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Refactor vsite topology
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
Reduce coupling to paddedvector.h
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Quiet clang warning
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Refactor t_restp
commit
|
commitdiff
|
tree
2019-02-11
Christian Blau
view on MultiDimArray
commit
|
commitdiff
|
tree
2019-02-11
Paul Bauer
Refactor t_hack to MoleculePatches
commit
|
commitdiff
|
tree
2019-02-11
Paul Bauer
Fix bug in residue type reading
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Fix Intel compiler warning
commit
|
commitdiff
|
tree
2019-02-08
David van der Spoel
Increase tolerance in Angle test.
commit
|
commitdiff
|
tree
2019-02-08
Thomas Ullmann
separated .rst documentation of dihedral PCA and hydrogen...
commit
|
commitdiff
|
tree
2019-02-07
Christian Blau
mdspan - add bracket operator slicing
commit
|
commitdiff
|
tree
2019-02-07
Roland Schulz
Revert size to be unsigned for ArrayRef
commit
|
commitdiff
|
tree
2019-02-06
Paul Bauer
Refactor t_hackblock
commit
|
commitdiff
|
tree
2019-02-04
Roland Schulz
Rename all source files from - to _ for consistency.
commit
|
commitdiff
|
tree
2019-02-04
Roland Schulz
Fix cmake policy warning
commit
|
commitdiff
|
tree
2019-01-28
Roland Schulz
Resolve C++14 TODOs
commit
|
commitdiff
|
tree
2019-01-28
Mark Abraham
Bump CUDA requirement to 9.0
commit
|
commitdiff
|
tree
2019-01-26
Roland Schulz
Fix clang warning
commit
|
commitdiff
|
tree
2019-01-25
Roland Schulz
Require C++14
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Require clang 3.6
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Fix post-submit build
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Bump required gcc compiler to 5.1
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Use native cmake C++11 support
commit
|
commitdiff
|
tree
2019-01-24
Paul Bauer
Change gcov to run on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Roland Schulz
Rename gmx Variant to Any
commit
|
commitdiff
|
tree
2019-01-23
Christian Blau
Multidimensional data in canonical layout.
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Introduce string comparison function
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Add utility method to NbnxnPairlistGpu
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Remove now usused GPU alloc/free functions
commit
|
commitdiff
|
tree
2019-01-22
Berk Hess
Convert NbnxnPairlistGpu to C++
commit
|
commitdiff
|
tree
2019-01-22
Mark Abraham
Remove init_md and improve init_em
commit
|
commitdiff
|
tree
2019-01-22
Christoph Junghans
gmxManageLmfit.cmake: enforce usage of 7.0
commit
|
commitdiff
|
tree
2019-01-21
Szilárd Páll
Add CUDA CC 7.5 (Turing) support with nvcc
commit
|
commitdiff
|
tree
2019-01-21
Berk Hess
Convert nbnxn_atomdata_t to C++
commit
|
commitdiff
|
tree
2019-01-21
Paul Bauer
Refactor ResidueTypes
commit
|
commitdiff
|
tree
2019-01-18
Paul Bauer
Change one gmx_mtop_t atom loop to C++
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Remove ctest section called simple
commit
|
commitdiff
|
tree
2019-01-18
M. Eric Irrgang
Remove .travis.yml Travis-CI config file.
commit
|
commitdiff
|
tree
2019-01-17
Paul Bauer
Change ResidueTypes to class
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraham
Migrate test configuration off bs_mac
commit
|
commitdiff
|
tree
2019-01-16
Mark Abraham
Remove several unnecessary things
commit
|
commitdiff
|
tree
2019-01-16
Berk Hess
Rename HostVector to PaddedHostVector
commit
|
commitdiff
|
tree
2019-01-15
Mark Abraham
Reverted standard ExternalProject for FFTW download
commit
|
commitdiff
|
tree
2019-01-15
Roland Schulz
Require cmake 3.9.6
commit
|
commitdiff
|
tree
2019-01-15
Paul Bauer
Remove raw pointers in index handling
commit
|
commitdiff
|
tree
2019-01-14
Kevin Boyd
Partial conversion of gmx msd to std::vector
commit
|
commitdiff
|
tree
2019-01-14
Paul Bauer
Refactor AtomProperties into C++
commit
|
commitdiff
|
tree
2019-01-13
Kevin Boyd
Add grompp check for usage of "define" field in mdp
commit
|
commitdiff
|
tree
2019-01-11
Paul Bauer
Make AtomProperties class with Impl
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Use enum class for grompp directives
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Fix typo in release notes
commit
|
commitdiff
|
tree
2019-01-11
Mark Abraham
Add helper functionality for safer enumerations
commit
|
commitdiff
|
tree
2019-01-11
David van der Spoel
Added low-level tests for improper dihedrals.
commit
|
commitdiff
|
tree
2019-01-10
Mark Abraham
Add more checks for division by zero
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Split nbnxn_atomdata_init()
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Change grid pointers in nbnxn search to references
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Split nbnxn_list_work_t and change to C++
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
Add mtop comparison function
commit
|
commitdiff
|
tree
2019-01-10
Berk Hess
Use std::vector in NbnxnPairlistCpu
commit
|
commitdiff
|
tree
2019-01-09
Mark Abraham
Fix eioNames
commit
|
commitdiff
|
tree
2019-01-09
Berk Hess
Fix gcc-8 release warnings in tng_io
commit
|
commitdiff
|
tree
2019-01-09
Berk Hess
Added DefaultInitializationAllocator
commit
|
commitdiff
|
tree
2019-01-09
Kevin Boyd
Clean up PME load balancing struct
commit
|
commitdiff
|
tree
2019-01-07
Mark Abraham
Finish removing group-scheme all-vs-all support
commit
|
commitdiff
|
tree
2019-01-04
Berk Hess
Split nbnxn pairlist types for CPU and GPU
commit
|
commitdiff
|
tree
2019-01-04
Berk Hess
Replace NBNXN_CPU_CLUSTER_I_SIZE by c_nbnxnCpuIClusterSize
commit
|
commitdiff
|
tree
2019-01-04
Paul Bauer
Change gmx_localtop_t to C++
commit
|
commitdiff
|
tree
2019-01-04
Szilárd Páll
Fix formatting warning
commit
|
commitdiff
|
tree
2019-01-04
Christoph Junghans
gmxManageLmfit.cmake: enforce usage of 7.0
commit
|
commitdiff
|
tree
2018-12-30
David van der Spoel
Implemented native normal mode analysis tests.
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Remove unused function declarations in update.h
commit
|
commitdiff
|
tree
2018-12-22
Paul Bauer
Fix mdrun -nb GPU on non-gpu builds
commit
|
commitdiff
|
tree
2018-12-22
Mark Abraham
Fix unused parameter warning
commit
|
commitdiff
|
tree
2018-12-22
Aleksei Iupinov
Add a sanity check for OpenCL devices
commit
|
commitdiff
|
tree
2018-12-22
Jiannan Liu
Missing factor of 2 in cos-acceleration
commit
|
commitdiff
|
tree
2018-12-11
Paul Bauer
Properly check for MSVC in build script
commit
|
commitdiff
|
tree
2018-12-11
Szilárd Páll
Tweak the bonded GPU energy copy/wait operations
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Fix update groups with 2D/3D DLB
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Make large PME grids work on GPU
commit
|
commitdiff
|
tree
2018-12-11
Berk Hess
Document mdrun mdp option modification
commit
|
commitdiff
|
tree
2018-12-10
Pascal Merz
Failproof signal conversion
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Make release notes html only
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Change toctree depth in PDF manual
commit
|
commitdiff
|
tree
2018-12-09
Mark Abraham
Fix POWER8 and POWER9 build
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
More fixes for ImageMagick test script
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
Make pull with COM from previous step work with MPI
commit
|
commitdiff
|
tree
2018-11-29
Mark Abraham
Removed erronous manual variable handling
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix reference manual image sizes
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix reference manual doc build
commit
|
commitdiff
|
tree
2018-11-28
Paul Bauer
Fix gcc-8 warnings
commit
|
commitdiff
|
tree
2018-11-28
Mark Abraham
Introduce GpuBonded
commit
|
commitdiff
|
tree
next