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 out of sync checkpoint files in simulations sharing state
2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
Fix clang-6 image template
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Workaround for Gitlab archive size
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fix bad link in developer docs
commit
|
commitdiff
|
tree
2020-01-17
Berk Hess
Add check for shells and GPU update
commit
|
commitdiff
|
tree
2020-01-13
Paul Bauer
Revert "Exclude build-system files from CPack"
commit
|
commitdiff
|
tree
2020-01-13
Christoph Junghans
gmxManageMPI.cmake: convert MPI FLAGS to lists
commit
|
commitdiff
|
tree
2020-01-03
M. Eric Irrgang
Remove transitional links for online gmxapi Python...
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GROMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Erik Lindahl
Add link to paper explaining GROMOS twin-range issues.
commit
|
commitdiff
|
tree
2019-12-31
Mark Abraham
Avoid 386 O3 codegen bug even more
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Inform user why forcing GPU update is not possible
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Add description of GMX_FORCE_UPDATE_DEFAULT_GPU dev...
commit
|
commitdiff
|
tree
2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
commit
|
commitdiff
|
tree
2019-12-28
Artem Zhmurov
Change the behavior of the GPU update UI
commit
|
commitdiff
|
tree
2019-12-28
Mark Abraham
Merge "Merge origin/release-2019 into release-2020...
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Remove membed from features
commit
|
commitdiff
|
tree
2019-12-20
Szilárd Páll
Enable buffer ops when GMX_GPU_DD_COMMS is set
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
Fix regressiontests failing with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Ignore build host for CI builds
commit
|
commitdiff
|
tree
2019-12-17
Mark Abraham
Fix that tests intended for multiple ranks run that way
commit
|
commitdiff
|
tree
2019-12-16
Szilárd Páll
Fix the GPU bonded stream with 1 PP + 1 PME rank
commit
|
commitdiff
|
tree
2019-12-15
Christian Blau
Fix densityfitting stalling and energies
commit
|
commitdiff
|
tree
2019-12-14
Mark Abraham
Simplify gmxapi RPATH handling
commit
|
commitdiff
|
tree
2019-12-12
Artem Zhmurov
Allow using GPU update with DD and update groups
commit
|
commitdiff
|
tree
2019-12-11
Mark Abraham
Document DOMAINDECOMP(cr) correctly
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Added OpenCL build to release matrix
commit
|
commitdiff
|
tree
2019-12-04
Mark Abraham
Removed unnecessary link_directories command for gtest
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix build error without thread or regular mpi
commit
|
commitdiff
|
tree
2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
commit
|
commitdiff
|
tree
2019-11-29
Artem Zhmurov
Rename some variables in GPU Update
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Check for using correct hwloc headers and runtime
commit
|
commitdiff
|
tree
2019-11-28
Artem Zhmurov
Clear device force buffer if it was reallocated
commit
|
commitdiff
|
tree
2019-11-27
Artem Zhmurov
Add method for coordinates scaling into GPU update...
commit
|
commitdiff
|
tree
2019-11-27
M. Eric Irrgang
Add gmxapi_extension tests to 'tests' target.
commit
|
commitdiff
|
tree
2019-11-27
Alan Gray
Event-based Dependency for GPU Force Halo Exchange
commit
|
commitdiff
|
tree
2019-11-26
Mark Abraham
Improve handling of task-assignment exceptions
commit
|
commitdiff
|
tree
2019-11-25
Alan Gray
Fix race condition in GPU X halo exchange with GPU...
commit
|
commitdiff
|
tree
2019-11-24
Christian Blau
InMemorySerializer with endianess swap.
commit
|
commitdiff
|
tree
2019-11-21
Mark Abraham
New cool quote
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmurov
Add D2H copies for the checkpointing
commit
|
commitdiff
|
tree
2019-11-20
Artem Zhmurov
Move the copy of the velocities for the output closer...
commit
|
commitdiff
|
tree
2019-11-20
Berk Hess
Quiet pdb2gmx and use gmx_fatal
commit
|
commitdiff
|
tree
2019-11-20
M. Eric Irrgang
Remove stub content from gmxapi docs.
commit
|
commitdiff
|
tree
2019-11-16
Mark Abraham
Relaxed listed forces test tolerances
commit
|
commitdiff
|
tree
2019-11-06
Berk Hess
Deprecated sc-r-power=48
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Add build for clang-format
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Split up source code formatting scripts
commit
|
commitdiff
|
tree
2019-11-04
Teemu Murtola
Update clang-format config
commit
|
commitdiff
|
tree
2019-10-31
M. Eric Irrgang
Improve uniformity of OS X CMake configuration.
commit
|
commitdiff
|
tree
2019-10-31
M. Eric Irrgang
Restore CMake convenience targets for sample_restraint.
commit
|
commitdiff
|
tree
2019-10-31
Alan Gray
Remove dead code for nbnxm H2D coordinate copy event
commit
|
commitdiff
|
tree
2019-10-31
Alan Gray
Bug fix for event passed to GPU comm features
commit
|
commitdiff
|
tree
2019-10-31
Pascal Merz
Check for contradicting environment variables (modular...
commit
|
commitdiff
|
tree
2019-10-31
Mark Abraham
Tests for valid periodic actions
commit
|
commitdiff
|
tree
2019-10-29
M. Eric Irrgang
Disable its tests when sample_restraint is not the...
commit
|
commitdiff
|
tree
2019-10-29
M. Eric Irrgang
Decrease the maximum allowed Python version for gmxapi.
commit
|
commitdiff
|
tree
2019-10-29
Artem Zhmurov
Disable GPU update when coordinates swapping is enabled
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add bool useDomainDecomposition in mdrunner
commit
|
commitdiff
|
tree
2019-10-24
Berk Hess
Add gmx_mtop_interaction_count()
commit
|
commitdiff
|
tree
2019-10-23
ejjordan
Make t_nextnb an implementation detail
commit
|
commitdiff
|
tree
2019-10-23
Pascal Merz
Correct for skewed box before domain decomposition...
commit
|
commitdiff
|
tree
2019-10-23
Alan Gray
Enable GPU Peer Access in GPU Utilities
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
Remove unused functions from gmxpreprocess
commit
|
commitdiff
|
tree
2019-10-22
Berk Hess
Require -ei for essential dynamics
commit
|
commitdiff
|
tree
2019-10-22
ejjordan
Remove unused function generate_excls and make clean_excls...
commit
|
commitdiff
|
tree
2019-10-15
Berk Hess
Const correctness for genhydro
commit
|
commitdiff
|
tree
2019-10-15
Paul Bauer
Fix bug in preprocessing
commit
|
commitdiff
|
tree
2019-10-14
M. Eric Irrgang
Fix logic error in gmxapi.version.api_is_at_least().
commit
|
commitdiff
|
tree
2019-10-13
Mark Abraham
Ensure environment variable use does not give warnings
commit
|
commitdiff
|
tree
2019-10-12
Berk Hess
Add class FixedCapacityVector
commit
|
commitdiff
|
tree
2019-10-12
Artem Zhmurov
Centralize management of coordinates ready on GPU event
commit
|
commitdiff
|
tree
2019-10-08
Prashanth Kanduri
Fused two if branches with the same conditional
commit
|
commitdiff
|
tree
2019-10-02
Carsten Kutzner
Update the www link to the Doxygen documentation in...
commit
|
commitdiff
|
tree
2019-10-02
Berk Hess
Fix harmless OpenMP write race
commit
|
commitdiff
|
tree
2019-10-02
Mark Abraham
Improve PME testing
commit
|
commitdiff
|
tree
2019-10-01
Berk Hess
Use gmx::Range in domdec
commit
|
commitdiff
|
tree
2019-10-01
Artem Zhmurov
StatePropagatorDataGpu object to manage GPU forces...
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Fix icc warnings
commit
|
commitdiff
|
tree
2019-10-01
Berk Hess
Completely remove charge groups
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix chain ID handling in make_ndx
commit
|
commitdiff
|
tree
2019-10-01
Christoph Junghans
cmake: add missing header to legacy api
commit
|
commitdiff
|
tree
2019-10-01
Mark Abraham
Removed dependency on commrec of mdrun setup
commit
|
commitdiff
|
tree
2019-09-30
Carsten Kutzner
Move ForceProviders class into the gmx namespace
commit
|
commitdiff
|
tree
2019-09-30
Mark Abraham
Make a builder for DD
commit
|
commitdiff
|
tree
2019-09-30
Berk Hess
Remove charge group code from forcerec
commit
|
commitdiff
|
tree
2019-09-30
Szilárd Páll
Make the wait on PME GPU results conditional
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Improve MiMiC test implementation
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fix gro file output with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Fix gro file output with index groups
commit
|
commitdiff
|
tree
2019-09-27
Mark Abraham
Remove leftover support for pre-9.0 CUDA
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add test for noappend
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix no-MPI CUDA build
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Merge "Merge branch release-2019 into master"
commit
|
commitdiff
|
tree
2019-09-24
Mark Abraham
Fix clang unused-function warnings
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add release notes for modular simulator
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Fix issues when PME rank request becomes negative
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Change MPI setup to communicate TPR as buffer
commit
|
commitdiff
|
tree
2019-09-23
Pascal Merz
Zero pressure and virial tensors at beginning of step
commit
|
commitdiff
|
tree
2019-09-23
Pascal Merz
Introduce FEP into modular simulator
commit
|
commitdiff
|
tree
next