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alexxy/gromacs.git
2020-09-22
Paul Bauer
Make Oneapi use CCache again
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2020-09-22
Christian Blau
Nelder-Mead downhill simplex optimisation
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2020-09-21
Pascal Merz
Checkpointdata DD followup
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2020-09-21
Mark Abraham
Wrong logic was used
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2020-09-21
Gilles Gouaillardet
simd/impl_none: add missing macros
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2020-09-21
Paul Bauer
Fix script building all CI containers and add gcovr
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2020-09-21
Paul Bauer
Add OpenSSH to docs build images
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2020-09-21
Magnus Lundborg
AWH avoid constructors only differing in parameter...
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2020-09-21
Artem Zhmurov
Do not run PinnedMemoryCheckerTest when there are no...
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2020-09-21
Artem Zhmurov
Move the message to the deprEcation-policy file
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2020-09-20
Andrey Alekseenko
Add NVIDIA GPU compatibility check, following issue...
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2020-09-20
Artem Zhmurov
Set active device when the device stream manager is...
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2020-09-20
Artem Zhmurov
Allow using old environment variables, but print deprec...
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2020-09-18
Pascal Merz
Refactor v-rescale thermostat to allow for other algorithms
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2020-09-18
M. Eric Irrgang
Improve naming and docs.
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2020-09-18
Berk Hess
Remove cutoff_scheme from t_forcerec and interaction_co...
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2020-09-18
M. Eric Irrgang
Document a Mdrunner::BuilderImplementation member.
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2020-09-17
Berk Hess
Move bNonbonded flag from t_forcerec to SimulationWorkload
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2020-09-17
Pascal Merz
Rename VRescaleThermostat to VelocityScalingTemperature...
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2020-09-17
Artem Zhmurov
Remove the CPU hardware context from the general list...
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2020-09-16
Berk Hess
Remove unnecessary condition in DD force buffer resizing
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2020-09-16
Mark Abraham
Activate AMD OpenCL build in release matrix
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2020-09-16
Sebastian Keller
Reduce transitive dependencies in arrayref.h
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2020-09-16
Christian Blau
Extend user docs on affine transformations for densities
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2020-09-16
Pascal Merz
Implement modular checkpointing
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2020-09-15
Artem Zhmurov
Use common device context header for OpenCL
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2020-09-15
Paul Bauer
Break off some tests from mdrun tests
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2020-09-15
M. Eric Irrgang
Remove outdated workaround.
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2020-09-15
Berk Hess
Only extend Ewald table when necessary
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2020-09-15
Erik Lindahl
Enable GMX_GPU=SYCL compiles
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2020-09-15
Paul Bauer
Fix missing installed files for OpenCL PME
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2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
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2020-09-15
Berk Hess
Fix task assignment with multiruns
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2020-09-15
Erik Lindahl
Fix minor warnings noticed by Intel compilers
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2020-09-15
Alan Gray
Pass devFlags into createSimulationWorkload replacing...
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2020-09-15
Artem Zhmurov
Fix VSite out of range error message
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2020-09-14
M. Eric Irrgang
Create and use SimulationInput module.
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2020-09-14
Artem Zhmurov
Use common device context header for OpenCL
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2020-09-14
M. Eric Irrgang
Refine the CMakeLists.txt for MPI gmxapi tests.
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2020-09-13
Berk Hess
Decouple nsttcouple and nstpcouple from nstlist
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2020-09-12
Mark Abraham
Fix GPU device info broadcast with MPI
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2020-09-11
ejjordan
Move src/api cmake logic into src/api cmake file
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2020-09-11
Paul Bauer
Remove leftover data after refactoring
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2020-09-11
Paul Bauer
Fix doxygen for unused parameters.
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2020-09-11
Artem Zhmurov
Define stubs for GPU data structures in SYCL to make...
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2020-09-11
Paul Bauer
Force use of Python3 in Doxygen CMakeFiles
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2020-09-10
Christian Blau
Simplify and fix how lambda values are set
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2020-09-10
Roland Schulz
Fix Visual Studio build
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2020-09-10
Roland Schulz
Simpify CheckpointData
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2020-09-10
Paul Bauer
Minor fix to the printout for regtest builds
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2020-09-10
Artem Zhmurov
Use common device context header for OpenCL
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2020-09-10
Berk Hess
Add angles to ListedForces selections
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2020-09-10
Artem Zhmurov
Use device information object instead of id when perfor...
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2020-09-10
Berk Hess
Fix memory corruption with strings in grompp
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2020-09-10
Joe Jordan
Replace GMX_ASSERT with assert in vectypes.h
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2020-09-10
Artem Zhmurov
Unify more functions in CUDA and OpenCL implementations...
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2020-09-09
M. Eric Irrgang
Explicitly include STL headers used in test.
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2020-09-09
Artem Zhmurov
Restore GMX_FORCE_UPDATE_DEFAULT_GPU environment varibl...
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2020-09-08
Alan Gray
Bug fix in call to deviceStreamManager constructor
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2020-09-08
Andrey Alekseenko
Fix clang-tidy warning
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2020-09-08
Andrey Alekseenko
Fix "GPU detection deactivated" message when it in...
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2020-09-08
Pascal Merz
Make legacy energy elements use CheckpointData
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2020-09-08
Christian Blau
Allow density-guided simulations to translate structure
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2020-09-08
Pascal Merz
Remove dependency of EnergyData on t_state
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2020-09-08
Paul Bauer
Move densityfitting to its own directory
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2020-09-07
Paul Bauer
Fix output string for GPU support
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2020-09-07
Christian Blau
Fix clang-format failure in coordinatetransformation.h
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2020-09-07
Pascal Merz
Make EnergyOutput::addDataAtEnergyStep independent...
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2020-09-07
Artem Zhmurov
Remove in-body comment from init_forcerec(...) function
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2020-09-07
Artem Zhmurov
Fix clang-format
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2020-09-07
M. Eric Irrgang
Replace filename-based initialization functions.
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2020-09-07
Christian Blau
Implement affine coordinate transformation
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2020-09-07
Artem Zhmurov
Access the device status directly, remove the getter
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2020-09-06
Pascal Merz
Prepare legacy checkpoint for modular simulator checkpo...
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2020-09-06
Pascal Merz
Modular simulator: Simplify velocity update dispatch
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2020-09-04
Christian Blau
String to array conversion functions
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2020-09-04
Pascal Merz
Introduce CheckpointData
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2020-09-03
Pascal Merz
Remove unnecessary friend declaration
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2020-09-03
Magnus Lundborg
Print lambda state to log file if using AWH for FEP.
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2020-09-03
Alan Gray
Fix bug it GPU halo exchange initialization for continu...
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2020-09-03
Pascal Merz
Make dd_collect_vec independent of t_state
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2020-09-02
Berk Hess
Move listed and wall forces out of do_force_lowlevel()
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2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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2020-09-02
Gilles Gouaillardet
Fix improved SIMD angles()
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
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2020-08-27
Alan Gray
Avoid seg fault when PME-PP GPU comm flag is used in...
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2020-08-27
M. Eric Irrgang
Clarify t_inputrec allocation logic in runner.cpp.
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2020-08-27
M. Eric Irrgang
Use a heap object for inputrec in gmx::Mdrunner::mdrunn...
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2020-08-27
Berk Hess
Add ForceBuffers class
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2020-08-26
Mark Abraham
Permit build with CUDA 11.0
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2020-08-26
Gilles Gouaillardet
fix check_assign_interactions_atom()
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2020-08-25
Magnus Lundborg
Avoid log(0) if probability is too low
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2020-08-24
Artem Zhmurov
Move GPU devices management into hardware subfolder
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2020-08-21
M. Eric Irrgang
Accept Python versions higher than 3.8.
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2020-08-21
M. Eric Irrgang
Remove conditional for CMake < 3.12.
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2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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2020-08-20
Erik Lindahl
Enable CI testing of OpenAPI / OpenCL
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2020-08-20
Alan Gray
Fix bug in Lincs GPU setup
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2020-08-18
M. Eric Irrgang
Allow more granularity for public interfaces in build...
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