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
2020-09-16
Mark Abraham
Activate AMD OpenCL build in release matrix
commit
|
commitdiff
|
tree
|
snapshot
2020-09-16
Sebastian Keller
Reduce transitive dependencies in arrayref.h
commit
|
commitdiff
|
tree
|
snapshot
2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
commit
|
commitdiff
|
tree
|
snapshot
2020-09-16
Pascal Merz
Implement modular checkpointing
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Artem Zhmurov
Use common device context header for OpenCL
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Paul Bauer
Break off some tests from mdrun tests
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
M. Eric Irrgang
Remove outdated workaround.
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Berk Hess
Only extend Ewald table when necessary
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Erik Lindahl
Enable GMX_GPU=SYCL compiles
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Paul Bauer
Fix missing installed files for OpenCL PME
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Berk Hess
Fix task assignment with multiruns
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Erik Lindahl
Fix minor warnings noticed by Intel compilers
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Alan Gray
Pass devFlags into createSimulationWorkload replacing...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-15
Artem Zhmurov
Fix VSite out of range error message
commit
|
commitdiff
|
tree
|
snapshot
2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
commit
|
commitdiff
|
tree
|
snapshot
2020-09-14
Artem Zhmurov
Use common device context header for OpenCL
commit
|
commitdiff
|
tree
|
snapshot
2020-09-14
M. Eric Irrgang
Refine the CMakeLists.txt for MPI gmxapi tests.
commit
|
commitdiff
|
tree
|
snapshot
2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
commit
|
commitdiff
|
tree
|
snapshot
2020-09-12
Mark Abraham
Fix GPU device info broadcast with MPI
commit
|
commitdiff
|
tree
|
snapshot
2020-09-11
ejjordan
Move src/api cmake logic into src/api cmake file
commit
|
commitdiff
|
tree
|
snapshot
2020-09-11
Paul Bauer
Remove leftover data after refactoring
commit
|
commitdiff
|
tree
|
snapshot
2020-09-11
Paul Bauer
Fix doxygen for unused parameters.
commit
|
commitdiff
|
tree
|
snapshot
2020-09-11
Artem Zhmurov
Define stubs for GPU data structures in SYCL to make...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-11
Paul Bauer
Force use of Python3 in Doxygen CMakeFiles
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Christian Blau
Simplify and fix how lambda values are set
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Roland Schulz
Fix Visual Studio build
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Roland Schulz
Simpify CheckpointData
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Paul Bauer
Minor fix to the printout for regtest builds
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Artem Zhmurov
Use common device context header for OpenCL
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Berk Hess
Add angles to ListedForces selections
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Artem Zhmurov
Use device information object instead of id when perfor...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Berk Hess
Fix memory corruption with strings in grompp
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Joe Jordan
Replace GMX_ASSERT with assert in vectypes.h
commit
|
commitdiff
|
tree
|
snapshot
2020-09-10
Artem Zhmurov
Unify more functions in CUDA and OpenCL implementations...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-09
M. Eric Irrgang
Explicitly include STL headers used in test.
commit
|
commitdiff
|
tree
|
snapshot
2020-09-09
Artem Zhmurov
Restore GMX_FORCE_UPDATE_DEFAULT_GPU environment varibl...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-08
Alan Gray
Bug fix in call to deviceStreamManager constructor
commit
|
commitdiff
|
tree
|
snapshot
2020-09-08
Andrey Alekseenko
Fix clang-tidy warning
commit
|
commitdiff
|
tree
|
snapshot
2020-09-08
Andrey Alekseenko
Fix "GPU detection deactivated" message when it in...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-08
Pascal Merz
Make legacy energy elements use CheckpointData
commit
|
commitdiff
|
tree
|
snapshot
2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
commit
|
commitdiff
|
tree
|
snapshot
2020-09-08
Pascal Merz
Remove dependency of EnergyData on t_state
commit
|
commitdiff
|
tree
|
snapshot
2020-09-08
Paul Bauer
Move densityfitting to its own directory
commit
|
commitdiff
|
tree
|
snapshot
2020-09-07
Paul Bauer
Fix output string for GPU support
commit
|
commitdiff
|
tree
|
snapshot
2020-09-07
Christian Blau
Fix clang-format failure in coordinatetransformation.h
commit
|
commitdiff
|
tree
|
snapshot
2020-09-07
Pascal Merz
Make EnergyOutput::addDataAtEnergyStep independent...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-07
Artem Zhmurov
Remove in-body comment from init_forcerec(...) function
commit
|
commitdiff
|
tree
|
snapshot
2020-09-07
Artem Zhmurov
Fix clang-format
commit
|
commitdiff
|
tree
|
snapshot
2020-09-07
M. Eric Irrgang
Replace filename-based initialization functions.
commit
|
commitdiff
|
tree
|
snapshot
2020-09-07
Christian Blau
Implement affine coordinate transformation
commit
|
commitdiff
|
tree
|
snapshot
2020-09-07
Artem Zhmurov
Access the device status directly, remove the getter
commit
|
commitdiff
|
tree
|
snapshot
2020-09-06
Pascal Merz
Prepare legacy checkpoint for modular simulator checkpo...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-06
Pascal Merz
Modular simulator: Simplify velocity update dispatch
commit
|
commitdiff
|
tree
|
snapshot
2020-09-04
Christian Blau
String to array conversion functions
commit
|
commitdiff
|
tree
|
snapshot
2020-09-04
Pascal Merz
Introduce CheckpointData
commit
|
commitdiff
|
tree
|
snapshot
2020-09-03
Pascal Merz
Remove unnecessary friend declaration
commit
|
commitdiff
|
tree
|
snapshot
2020-09-03
Magnus Lundborg
Print lambda state to log file if using AWH for FEP.
commit
|
commitdiff
|
tree
|
snapshot
2020-09-03
Alan Gray
Fix bug it GPU halo exchange initialization for continu...
commit
|
commitdiff
|
tree
|
snapshot
2020-09-03
Pascal Merz
Make dd_collect_vec independent of t_state
commit
|
commitdiff
|
tree
|
snapshot
2020-09-02
Berk Hess
Move listed and wall forces out of do_force_lowlevel()
commit
|
commitdiff
|
tree
|
snapshot
2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
commit
|
commitdiff
|
tree
|
snapshot
2020-09-02
Gilles Gouaillardet
Fix improved SIMD angles()
commit
|
commitdiff
|
tree
|
snapshot
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
commit
|
commitdiff
|
tree
|
snapshot
2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
commit
|
commitdiff
|
tree
|
snapshot
2020-08-27
Alan Gray
Avoid seg fault when PME-PP GPU comm flag is used in...
commit
|
commitdiff
|
tree
|
snapshot
2020-08-27
M. Eric Irrgang
Clarify t_inputrec allocation logic in runner.cpp.
commit
|
commitdiff
|
tree
|
snapshot
2020-08-27
M. Eric Irrgang
Use a heap object for inputrec in gmx::Mdrunner::mdrunn...
commit
|
commitdiff
|
tree
|
snapshot
2020-08-27
Berk Hess
Add ForceBuffers class
commit
|
commitdiff
|
tree
|
snapshot
2020-08-26
Mark Abraham
Permit build with CUDA 11.0
commit
|
commitdiff
|
tree
|
snapshot
2020-08-26
Gilles Gouaillardet
fix check_assign_interactions_atom()
commit
|
commitdiff
|
tree
|
snapshot
2020-08-25
Magnus Lundborg
Avoid log(0) if probability is too low
commit
|
commitdiff
|
tree
|
snapshot
2020-08-24
Artem Zhmurov
Move GPU devices management into hardware subfolder
commit
|
commitdiff
|
tree
|
snapshot
2020-08-21
M. Eric Irrgang
Accept Python versions higher than 3.8.
commit
|
commitdiff
|
tree
|
snapshot
2020-08-21
M. Eric Irrgang
Remove conditional for CMake < 3.12.
commit
|
commitdiff
|
tree
|
snapshot
2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
commit
|
commitdiff
|
tree
|
snapshot
2020-08-20
Erik Lindahl
Enable CI testing of OpenAPI / OpenCL
commit
|
commitdiff
|
tree
|
snapshot
2020-08-20
Alan Gray
Fix bug in Lincs GPU setup
commit
|
commitdiff
|
tree
|
snapshot
2020-08-18
M. Eric Irrgang
Allow more granularity for public interfaces in build...
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Pascal Merz
Use proper doxygen tags in modular simulator
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Mark Abraham
Allow simpler use of scripted container builds
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Mark Abraham
Restore use of CUDA 11.0 in CI
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Paul Bauer
Fix clang-format
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Mark Abraham
Build fewer unnecessary SIMD kernels in CI
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Paul Bauer
Reduce artifact size
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Mark Abraham
Stopped using images in biophysics Docker repository
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Mark Abraham
Avoid builds with RelWithDebInfo
commit
|
commitdiff
|
tree
|
snapshot
2020-08-17
Mark Abraham
Fix isHostMemoryPinned for changes in CUDA 11.0
commit
|
commitdiff
|
tree
|
snapshot
2020-08-16
Pascal Merz
Modular simulator: Don't wrap std::function in unique_ptr
commit
|
commitdiff
|
tree
|
snapshot
2020-08-14
Berk Hess
Add SIMD bonded tests and improve SIMD angles()
commit
|
commitdiff
|
tree
|
snapshot
2020-08-14
Artem Zhmurov
Fix DeviceStreamManager tests
commit
|
commitdiff
|
tree
|
snapshot
2020-08-14
Pascal Merz
Introduce flexible ModularSimulatorAlgorithmBuilder...
commit
|
commitdiff
|
tree
|
snapshot
2020-08-13
Berk Hess
Add new FEP perturbation check functions
commit
|
commitdiff
|
tree
|
snapshot
2020-08-13
Erik Lindahl
CMake SYCL & Intel OpenMP handling
commit
|
commitdiff
|
tree
|
snapshot
2020-08-13
Christian Blau
Remove superfluous math utility functions
commit
|
commitdiff
|
tree
|
snapshot
2020-08-12
Mark Abraham
Revert to CUDA 10 image for CI
commit
|
commitdiff
|
tree
|
snapshot
2020-08-12
Jeff Hammond
implement AVX-512 second FMA detection
commit
|
commitdiff
|
tree
|
snapshot
2020-08-12
Berk Hess
Fix virtual site vsiten indexing bug
commit
|
commitdiff
|
tree
|
snapshot
2020-08-10
Christian Blau
Move density fitting checkpointing into state
commit
|
commitdiff
|
tree
|
snapshot
next