biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Added EnergyOutputRequestChecker notification for MDModules
2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
commit
|
commitdiff
|
tree
2021-06-07
Mark Abraham
Update to Ubuntu 20.04 in CI
commit
|
commitdiff
|
tree
2021-06-04
Szilárd Páll
Require CUDA 11.0
commit
|
commitdiff
|
tree
2021-06-04
Szilárd Páll
Move useMts flag from forcerec to simulationWorkload
commit
|
commitdiff
|
tree
2021-06-03
Mark Abraham
Update tested CUDA versions
commit
|
commitdiff
|
tree
2021-06-03
Dmitry Morozov
Added QM input file name as command-line parameter...
commit
|
commitdiff
|
tree
2021-06-03
Berk Hess
Minor pull code cleanup
commit
|
commitdiff
|
tree
2021-06-03
Szilárd Páll
Add domainWorkload flags for CPU local force contributions
commit
|
commitdiff
|
tree
2021-06-03
Pascal Merz
Free energy history modular checkpointing
commit
|
commitdiff
|
tree
2021-06-03
Szilárd Páll
Add a getter function for the local atom count
commit
|
commitdiff
|
tree
2021-06-02
Andrey Alekseenko
SYCL: Update env. vars to select GPUs
commit
|
commitdiff
|
tree
2021-06-02
Mark Abraham
Removed GMX_CLANG_CUDA build using old versions
commit
|
commitdiff
|
tree
2021-05-31
Mark Abraham
Split localtopology from domdec_topology
commit
|
commitdiff
|
tree
2021-05-31
Andrey Alekseenko
Fix one more missing template declaration
commit
|
commitdiff
|
tree
2021-05-31
Pascal Merz
Introduce Andersen temperature coupling for modular...
commit
|
commitdiff
|
tree
2021-05-27
Mark Abraham
Remove orphaned code
commit
|
commitdiff
|
tree
2021-05-27
Artem Zhmurov
Add release notes about REMD with GPU update
commit
|
commitdiff
|
tree
2021-05-27
Pascal Merz
Clean up simulator algorithm
commit
|
commitdiff
|
tree
2021-05-26
Dmitry Morozov
Moved PME-only ranks check to domain decomposition...
commit
|
commitdiff
|
tree
2021-05-26
Szilárd Páll
Implement generic j-reduction in the nbnxm SYCL kernels
commit
|
commitdiff
|
tree
2021-05-24
Joe Jordan
Remove forcerec from dispatchFreeEnergyKernel signature
commit
|
commitdiff
|
tree
2021-05-24
Pascal Merz
Add a const getter for the enerd struct to EnergyData
commit
|
commitdiff
|
tree
2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
commit
|
commitdiff
|
tree
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
commit
|
commitdiff
|
tree
2021-05-11
Artem Zhmurov
Make common Update-Constraints code backend-agnostic
commit
|
commitdiff
|
tree
2021-05-11
Artem Zhmurov
Name the MDRun FEP test binary consistently
commit
|
commitdiff
|
tree
2021-05-11
Paul Bauer
Add test for single residue chain
commit
|
commitdiff
|
tree
2021-05-11
Mark Abraham
Apply more clang-tidy-11
commit
|
commitdiff
|
tree
2021-05-11
Mark Abraham
Apply clang-format-11
commit
|
commitdiff
|
tree
2021-05-10
Andrey Alekseenko
Make GPU X buffer ops platform-agnostic
commit
|
commitdiff
|
tree
2021-05-10
Andrey Alekseenko
Fix shift_left/right function on hipSYCL
commit
|
commitdiff
|
tree
2021-05-06
Pascal Merz
Unify temperature and pressure coupling connection
commit
|
commitdiff
|
tree
2021-05-05
Pascal Merz
Allow elements to request local kinetic energy update
commit
|
commitdiff
|
tree
2021-05-05
Pascal Merz
Zero modular simulator total energy
commit
|
commitdiff
|
tree
2021-05-05
Mark Abraham
Restore pull output to rerun
commit
|
commitdiff
|
tree
2021-05-05
Joe Jordan
Remove mdatoms from coupling code and use more ArrayRef
commit
|
commitdiff
|
tree
2021-05-04
Andrey Alekseenko
Fix GCC-11 warning
commit
|
commitdiff
|
tree
2021-05-04
Paul Bauer
Add known issues to user guide
commit
|
commitdiff
|
tree
2021-05-04
Paul Bauer
Use correct size for force vector in mdoutf
commit
|
commitdiff
|
tree
2021-05-04
Mark Abraham
Remove some use of charge groups from domdec
commit
|
commitdiff
|
tree
2021-05-04
Eliane Briand
Respect umask when creating temporary file
commit
|
commitdiff
|
tree
2021-05-03
Berk Hess
Clean up DD bonded interaction assignment
commit
|
commitdiff
|
tree
2021-05-03
Mark Abraham
Temporarily lift requirement to detect GPUs in CI
commit
|
commitdiff
|
tree
2021-04-30
Christoph Junghans
fix build on F34
commit
|
commitdiff
|
tree
2021-04-30
Mark Abraham
Temporarily lift requirement to detect GPUs in CI
commit
|
commitdiff
|
tree
2021-04-27
Joe Jordan
Apply clang-tidy11 to mdrun
commit
|
commitdiff
|
tree
2021-04-27
Joe Jordan
Constructor for t_mde_delta_h_coll
commit
|
commitdiff
|
tree
2021-04-23
Berk Hess
Specialize jacobi() for 3 dimensions
commit
|
commitdiff
|
tree
2021-04-23
Artem Zhmurov
Make SETTLE setup code platform-agnostic
commit
|
commitdiff
|
tree
2021-04-22
Artem Zhmurov
Make LINCS setup code platform-agnostic
commit
|
commitdiff
|
tree
2021-04-22
Mark Abraham
More renaming for UpdateGroups
commit
|
commitdiff
|
tree
2021-04-21
Mark Abraham
Use consistent naming for update groups
commit
|
commitdiff
|
tree
2021-04-19
Paul Bauer
Set matching number of ranks for OpenCL GPU tests
commit
|
commitdiff
|
tree
2021-04-16
Gaurav Garg
Remove thread-MPI limitation for GPU direct PME-PP...
commit
|
commitdiff
|
tree
2021-04-14
Paul Bauer
Modernize wallcycle counting
commit
|
commitdiff
|
tree
2021-04-13
Gaurav Garg
Remove thread-MPI limitation for GPU PP Halo exchange
commit
|
commitdiff
|
tree
2021-04-12
Joe Jordan
Expose init_interaction_const and move to correct header...
commit
|
commitdiff
|
tree
2021-04-12
Mark Abraham
Relax default tolerance on pressure comparisons
commit
|
commitdiff
|
tree
2021-04-11
Pascal Merz
Propagate from current rather than previous position
commit
|
commitdiff
|
tree
2021-04-11
Christoph Junghans
template: fix build
commit
|
commitdiff
|
tree
2021-04-11
Andrey Alekseenko
Move ScalingMatrix to common GPU update code.
commit
|
commitdiff
|
tree
2021-03-31
Berk Hess
Use EnumerationArray for pull isAngleType
commit
|
commitdiff
|
tree
2021-03-31
Artem Zhmurov
Fix conditional on when DtoH forces copy occur
commit
|
commitdiff
|
tree
2021-03-29
Joe Jordan
Move nsgrid header/source from mdlib to domdec
commit
|
commitdiff
|
tree
2021-03-26
Paul Bauer
Change logic for checksumming availability
commit
|
commitdiff
|
tree
2021-03-25
Berk Hess
Fix grompp position restraint reference check
commit
|
commitdiff
|
tree
2021-03-25
Mark Abraham
Fixed unused variable warning
commit
|
commitdiff
|
tree
2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
commit
|
commitdiff
|
tree
2021-03-23
Szilárd Páll
Fix deviceIdsAssigned() to return a unique list of IDs
commit
|
commitdiff
|
tree
2021-03-23
Joe Jordan
Modernize t_nrnb
commit
|
commitdiff
|
tree
2021-03-23
Gaurav Garg
Detect CUDA-aware support in underlying MPI implementation
commit
|
commitdiff
|
tree
2021-03-19
Paul Bauer
Remove mdatoms from forceprovider call signature
commit
|
commitdiff
|
tree
2021-03-19
Joe Jordan
Use ArrayRef in ewald_LRcorrection
commit
|
commitdiff
|
tree
2021-03-19
Joe Jordan
Make non bonded energy terms enum class
commit
|
commitdiff
|
tree
2021-03-17
Paul Bauer
Fix errors overlooked in gmx msd changes
commit
|
commitdiff
|
tree
2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
commit
|
commitdiff
|
tree
2021-03-15
Dmitry Moskalchuk
Fix build for Folding@home
commit
|
commitdiff
|
tree
2021-03-15
Mark Abraham
Fix OpenCL build on OSX
commit
|
commitdiff
|
tree
2021-03-15
Paul Bauer
Add subcycle counting to MPI build
commit
|
commitdiff
|
tree
2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
commit
|
commitdiff
|
tree
2021-03-08
Joe Jordan
Correct the dependencies of nblib tests
commit
|
commitdiff
|
tree
2021-03-05
Mark Abraham
Introduce StringToEnumValue
commit
|
commitdiff
|
tree
2021-03-04
Szilárd Páll
Simplify LJ parameter lookup
commit
|
commitdiff
|
tree
2021-03-03
Pascal Merz
Remove velocity from partially frozen atoms in md-vv
commit
|
commitdiff
|
tree
2021-03-02
Andrey Alekseenko
Set up build with hipSYCL
commit
|
commitdiff
|
tree
2021-03-02
Magnus Lundborg
Disable awh-potential=convolved when using AWH with...
commit
|
commitdiff
|
tree
2021-03-01
Joe Jordan
Use const ref for mtop and inputrec in EnergyOutput...
commit
|
commitdiff
|
tree
2021-02-26
Paul Bauer
Add coverage build to post merge
commit
|
commitdiff
|
tree
2021-02-26
Magnus Lundborg
Introduce a check (in grompp) that AWH FEP sampling...
commit
|
commitdiff
|
tree
2021-02-23
Paul Bauer
Fix range check bug in gmx covar
commit
|
commitdiff
|
tree
2021-02-18
Paul Bauer
Update CMake requirement to 3.16.3
commit
|
commitdiff
|
tree
2021-02-17
Pascal Merz
Introduce test checking freeze groups
commit
|
commitdiff
|
tree
2021-02-16
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 5
commit
|
commitdiff
|
tree
2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
commit
|
commitdiff
|
tree
2021-02-16
Pascal Merz
Introduce virtual sites test
commit
|
commitdiff
|
tree
2021-02-12
Mark Abraham
Merge branch release-2021 into master
commit
|
commitdiff
|
tree
2021-02-12
Pascal Merz
Move virtual site calculation
commit
|
commitdiff
|
tree
2021-02-11
Andrey Alekseenko
Fix clang-tidy-11 errors in NBNXM module, part 3
commit
|
commitdiff
|
tree
2021-02-11
Pascal Merz
Disable cos acceleration for non leap-frog code paths
commit
|
commitdiff
|
tree
2021-02-11
Andrey Alekseenko
Safer handling of empty cells in Grid::sortColumnsCpuGeometry
commit
|
commitdiff
|
tree
next